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Viewing changes to src/bin/cclambda/MOInfo.h

  • Committer: Bazaar Package Importer
  • Author(s): Michael Banck, Michael Banck, Daniel Leidert
  • Date: 2009-02-23 00:12:02 UTC
  • mfrom: (1.1.2 upstream)
  • Revision ID: james.westby@ubuntu.com-20090223001202-rutldoy3dimfpesc
Tags: 3.4.0-1
* New upstream release.

[ Michael Banck ]
* debian/patches/01_DESTDIR.dpatch: Refreshed.
* debian/patches/02_FHS.dpatch: Removed, applied upstream.
* debian/patches/03_debian_docdir: Likewise.
* debian/patches/04_man.dpatch: Likewise.
* debian/patches/06_466828_fix_gcc_43_ftbfs.dpatch: Likewise.
* debian/patches/07_464867_move_executables: Fixed and refreshed.
* debian/patches/00list: Adjusted.
* debian/control: Improved description.
* debian/patches-held: Removed.
* debian/rules (install/psi3): Do not ship the ruby bindings for now.

[ Daniel Leidert ]
* debian/rules: Fix txtdir via DEB_MAKE_INSTALL_TARGET.
* debian/patches/01_DESTDIR.dpatch: Refreshed.

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src/bin/cclambda/MOInfo.h
 
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/*! \file
 
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    \ingroup CCLAMBDA
 
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    \brief Enter brief description of file here 
 
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*/
 
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namespace psi { namespace cclambda {
 
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struct MOInfo {
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  int nirreps;        /* no. of irreducible representations */
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  int nmo;            /* no. of molecular orbitals */
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  int nao;
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  int iopen;          /* 0=closed shell; >0=open shell */
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  int phase;          /* Boolean for consistency of orbital phases */
 
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  int *sopi;          /* no. of SOs per irrep */
 
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  int *sosym;         /* SO symmetry (Pitzer) */
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  int *orbspi;        /* no. of MOs per irrep */
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  int *orbsym;        /* orbital symmetry (Pitzer/SO) */
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  int *clsdpi;        /* no. of closed-shells per irrep excl. frdocc */
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  int *openpi;        /* no. of open-shells per irrep */
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  int *uoccpi;        /* no. of unoccupied orbitals per irrep excl. fruocc */
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  double ***Ca;       /* UHF alpha virtual orbital transformation matr5ix (for AO-basis B terms) */
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  double ***Cb;       /* UHF beta virtual orbital transformation matr5ix (for AO-basis B terms) */
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};
 
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}} // namespace psi::cclambda