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Viewing changes to src/bin/transqt/Params.h

  • Committer: Bazaar Package Importer
  • Author(s): Michael Banck
  • Date: 2008-06-07 16:49:57 UTC
  • mfrom: (2.1.2 hardy)
  • Revision ID: james.westby@ubuntu.com-20080607164957-8pifvb133yjlkagn
Tags: 3.3.0-3
http://bugs.debian.org/464867
* debian/rules (DEB_MAKE_CHECK_TARGET): Do not abort test suite on
  failures.
* debian/rules (DEB_CONFIGURE_EXTRA_FLAGS): Set ${bindir} to /usr/lib/psi.
* debian/rules (install/psi3): Move psi3 file to /usr/bin.
* debian/patches/07_464867_move_executables.dpatch: New patch, add
  /usr/lib/psi to the $PATH, so that the moved executables are found.
  (closes: #464867)
* debian/patches/00list: Adjusted.

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src/bin/transqt/Params.h
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  long int maxcor;              /* maximum available core memory in bytes */
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  long int maxcord;             /* max ava core memory in doubles         */
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  int fzc;                      /* really freeze core? (1 or 0)           */
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  int del_restr_docc;           /* delete the restricted docc orbs? 1/0  */
 
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  int del_restr_docc;           /* delete the restricted docc orbs? 1/0   */
 
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  int treat_cor_as_fzc;         /* consider COR as FZC?  For DETCAS       */
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  int print_reorder;            /* print the reordering array?            */
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  int reorder;                  /* use user-given MO reordering array?    */
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  int *moorder;                 /* user-given MO reordering array         */ 
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  int check_C_orthonorm;        /* check orthonormality of C matrix?      */
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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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  char *aobasis;                /* string for AO-Basis CC algorithms     */
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