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Viewing changes to src/bin/cceom/form_diagonal.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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Lines of Context:
src/bin/cceom/form_diagonal.c
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  nirreps = moinfo.nirreps;
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  openpi = moinfo.openpi;
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  if ((params.eom_ref == 0) || (params.eom_ref == 1)) { /* RHF or ROHF */
 
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  if(params.eom_ref == 0) { /** RHF **/
 
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    occpi = moinfo.occpi;
 
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    virtpi = moinfo.virtpi;
 
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    occ_off = moinfo.occ_off;
 
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    vir_off = moinfo.vir_off;
 
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    occ_sym = moinfo.occ_sym;
 
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    vir_sym = moinfo.vir_sym;
 
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    dpd_file2_init(&FAE, CC_OEI, H_IRR, 1, 1, "FAE");
 
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    dpd_file2_init(&FMI, CC_OEI, H_IRR, 0, 0, "FMI");
 
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    dpd_file2_mat_init(&FAE);
 
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    dpd_file2_mat_init(&FMI);
 
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    dpd_file2_mat_rd(&FAE);
 
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    dpd_file2_mat_rd(&FMI);
 
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    dpd_file2_init(&DIA, EOM_D, C_irr, 0, 1, "DIA");
 
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    dpd_file2_mat_init(&DIA);
 
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    for(h=0; h < nirreps; h++) {
 
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      for(i=0; i < occpi[h]; i++)
 
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        for(a=0; a < virtpi[h^C_irr]; a++)
 
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          DIA.matrix[h][i][a] = FAE.matrix[h^C_irr][a][a] - FMI.matrix[h][i][i];
 
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    }
 
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    dpd_file2_mat_wrt(&DIA);
 
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    dpd_file2_close(&DIA);
 
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    dpd_buf4_init(&DIjAb, EOM_D, C_irr, 0, 5, 0, 5, 0, "DIjAb");
 
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    for(h=0; h < nirreps; h++) {
 
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      dpd_buf4_mat_irrep_init(&DIjAb, h);
 
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      for(ij=0; ij < DIjAb.params->rowtot[h]; ij++) {
 
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        i = DIjAb.params->roworb[h][ij][0];
 
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        j = DIjAb.params->roworb[h][ij][1];
 
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        isym = DIjAb.params->psym[i];
 
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        jsym = DIjAb.params->qsym[j];
 
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        I = i - occ_off[isym];
 
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        J = j - occ_off[jsym];
 
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        for(ab=0; ab < DIjAb.params->coltot[h^C_irr]; ab++) {
 
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          a = DIjAb.params->colorb[h^C_irr][ab][0];
 
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          b = DIjAb.params->colorb[h^C_irr][ab][1];
 
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          asym = DIjAb.params->rsym[a];
 
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          bsym = DIjAb.params->ssym[b];
 
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          A = a - vir_off[asym];
 
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          B = b - vir_off[bsym];
 
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          DIjAb.matrix[h][ij][ab] = FAE.matrix[asym][A][A] + FAE.matrix[bsym][B][B]
 
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            - FMI.matrix[isym][I][I] - FMI.matrix[jsym][J][J];
 
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        }
 
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      }
 
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      dpd_buf4_mat_irrep_wrt(&DIjAb, h);
 
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      dpd_buf4_mat_irrep_close(&DIjAb, h);
 
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    }
 
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    dpd_buf4_close(&DIjAb);
 
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    dpd_file2_mat_close(&FMI);
 
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    dpd_file2_mat_close(&FAE);
 
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    dpd_file2_close(&FMI);
 
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    dpd_file2_close(&FAE);
 
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  }
 
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  else if (params.eom_ref == 1) { /* ROHF */
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    occpi = moinfo.occpi;
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    virtpi = moinfo.virtpi;
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    occ_off = moinfo.occ_off;
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    }
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    dpd_buf4_close(&DIjAb);
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    dpd_file2_mat_close(&FMI);
 
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    dpd_file2_mat_close(&Fmi);
 
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    dpd_file2_mat_close(&FAE);
 
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    dpd_file2_mat_close(&Fae);
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    dpd_file2_close(&FMI);
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    dpd_file2_close(&Fmi);
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    dpd_file2_close(&Fae);