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Viewing changes to src/bin/clag/clag.c

  • 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/clag/clag.c
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  int *docc;                           /* doubly occupied orbs per irrep  */
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  int *socc;                           /* singly occupied orbs per irrep  */
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  int *frdocc;                         /* frozen doubly occupied array    */
 
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  int *cor;                            /* restricted core                 */
 
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  int *vir;                            /* restricted virtuals             */
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  int *fruocc;                         /* frozen unoccupied orb array     */
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  int **ras_opi;                       /* orbs per [ras_space][irrep]     */
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  int *pitz_to_corr;                   /* map orbs Pitzer->correlated ord */
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  frdocc = init_int_array(nirreps);
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  fruocc = init_int_array(nirreps);
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  ras_opi = init_int_matrix(4,nirreps);
 
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  cor = init_int_array(nirreps);
 
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  vir = init_int_array(nirreps);
 
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  ras_opi = init_int_matrix(MAX_RAS_SPACES,nirreps);
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  pitz_to_corr = init_int_array(nmo);
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  /* get orbital information */
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  ras_set(nirreps, nmo, 0, orbspi, docc, socc, frdocc, fruocc, ras_opi,
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          pitz_to_corr, 1);
 
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  ras_set2(nirreps, nmo, 1, 1, orbspi, docc, socc, frdocc, fruocc, 
 
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           cor, vir, ras_opi, pitz_to_corr, 1, 0);
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  /* get the array which maps correlated orbitals back to pitzer order */
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  corr_to_pitz = init_int_array(nmo);
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    corr_to_pitz[j] = i;
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  }
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  for (i=0,nfzv=0; i<nirreps; i++) nfzv += fruocc[i];
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  npop = nmo - nfzv; 
 
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  for (i=0,j=0; i<nirreps; i++) j += fruocc[i] + vir[i];
 
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  npop = nmo - j; 
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  ntri = (nmo*(nmo+1))/2;   
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  ntri2 = (ntri*(ntri+1))/2; 
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