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  • 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/transqt/Params.h
 
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/*! \file
 
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    \ingroup TRANSQT
 
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    \brief Enter brief description of file here 
 
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*/
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/* Struct for input parameters */
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#ifndef _psi3_bin_transqt_Params_h_
 
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#define _psi3_bin_transqt_Params_h_
 
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namespace psi { namespace transqt {
 
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struct Params {
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  int runmode;                  /* which mode we are running in, defined
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                                   in globals.h                           */
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  int qrhf;                     /* boolean for QRHF reference             */
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  int ivo;                      /* boolean for test IVO's                 */
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  int semicanonical;            /* boolean for Semicanonical orbitals     */
 
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                                /* now semicanonical is used as an integer:
 
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                                  ==1 for semicanonical, 2 for z-averaged */
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  char *aobasis;                /* string for AO-Basis CC algorithms     */
 
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  char *aobasis;                /* string for AO-Basis CC algorithms      */
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  int pitzer;                   /* boolean to override all MO reordering  */
 
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  int psimrcc;                  /* boolean for psimrcc settings           */
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};
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/* Note that the current version does a reordering of orbital indices.
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 * currently output only to 'mfile' after reordering, and not to 
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 * 'sorted_tei_file'
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 */
 
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}} // end namespace psi::transqt
 
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#endif // header guard