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Viewing changes to src/bin/dboc/overlap.cc

  • 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/dboc/overlap.cc
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#include <libqt/qt.h>
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#include <psifiles.h>
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}
 
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#include "defines.h"
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#include "params.h"
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#include "mo_overlap.h"
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extern FILE *outfile;
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extern void done(const char *);
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extern double eval_rhf_derwfn_overlap();
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extern double eval_rohf_derwfn_overlap();
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extern double eval_uhf_derwfn_overlap();
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extern double eval_rccsd_derwfn_overlap();
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extern double eval_rci_derwfn_overlap();
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extern double eval_roci_derwfn_overlap();
 
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extern double eval_rhf_derwfn_overlap(DisplacementIndex LDisp, DisplacementIndex RDisp);
 
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extern double eval_rohf_derwfn_overlap(DisplacementIndex LDisp, DisplacementIndex RDisp);
 
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extern double eval_uhf_derwfn_overlap(DisplacementIndex LDisp, DisplacementIndex RDisp);
 
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extern double eval_rci_derwfn_overlap(DisplacementIndex LDisp, DisplacementIndex RDisp);
 
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extern double eval_roci_derwfn_overlap(DisplacementIndex LDisp, DisplacementIndex RDisp);
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double eval_derwfn_overlap()
 
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double eval_derwfn_overlap(bool symm)
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{
 
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  // Pointer to the function that we need to use
 
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  double (*eval_overlap)(DisplacementIndex, DisplacementIndex);
 
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  double S;
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  if (!strcmp(Params.wfn,"SCF")) {
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    if (Params.reftype == Params_t::rhf) {
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      S = eval_rhf_derwfn_overlap();
 
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      eval_overlap = eval_rhf_derwfn_overlap;
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    }
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    else if (Params.reftype == Params_t::rohf) {
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      S = eval_rohf_derwfn_overlap();
 
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      eval_overlap = eval_rohf_derwfn_overlap;
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    }
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    else if (Params.reftype == Params_t::uhf) {
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      S = eval_uhf_derwfn_overlap();
 
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      eval_overlap = eval_uhf_derwfn_overlap;
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    }
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    else
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      done("This HF SCF method is not supported at the moment");
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  }
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  else if (!strcmp(Params.wfn,"CCSD")) {
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    if (Params.reftype == Params_t::rhf) {
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      //      S = eval_rccsd_derwfn_overlap();
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    }
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    else
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      done("CCSD method with this reference is not supported at the moment");
 
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    done("CCSD method with this reference is not supported at the moment");
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  }
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  else if (!strcmp(Params.wfn,"DETCI") || !strcmp(Params.wfn,"DETCAS")) {
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    if (Params.reftype == Params_t::rhf) {
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      S = eval_rci_derwfn_overlap();
 
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      eval_overlap = eval_rci_derwfn_overlap;
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    }
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    else if (Params.reftype == Params_t::rohf) {
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      S = eval_roci_derwfn_overlap();
 
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      eval_overlap = eval_roci_derwfn_overlap;
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    }
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    else
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      done("CI method with this reference is not supported at the moment");
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  }
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  //
 
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  // Only need (+Delta|-Delta) overlap if using a 2-point formula
 
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  //
 
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  if (Params.disp_per_coord == 2) {
 
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    double S_P1_M1 = eval_overlap(PlusDelta,MinusDelta);
 
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    if (Params.print_lvl >= PrintLevels::print_contrib) {
 
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      fprintf(outfile,"  +1 -1 wave function overlap = %25.15lf\n",S_P1_M1);
 
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    }
 
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    S = (1.0-S_P1_M1)/(2.0*Params.delta*Params.delta);
 
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  }
 
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  //
 
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  // Need up to 6 different overlaps if using a 4-point formula
 
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  //
 
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  else if (Params.disp_per_coord == 4) {
 
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    double S_P1_M1 = eval_overlap(PlusDelta,MinusDelta);
 
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    double S_P2_M2 = eval_overlap(Plus2Delta,Minus2Delta);
 
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    double S_P2_M1 = eval_overlap(Plus2Delta,MinusDelta);
 
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    double S_P2_P1 = eval_overlap(Plus2Delta,PlusDelta);
 
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    double S_M2_P1, S_M2_M1;
 
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    if (!symm) {
 
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      S_M2_P1 = eval_overlap(Minus2Delta,PlusDelta);
 
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      S_M2_M1 = eval_overlap(Minus2Delta,MinusDelta);
 
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    }
 
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    else {
 
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      S_M2_P1 = S_P2_M1;
 
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      S_M2_M1 = S_P2_P1;
 
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    }
 
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    if (Params.print_lvl >= PrintLevels::print_contrib) {
 
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      fprintf(outfile,"  +1 -1 wave function overlap = %25.15lf\n",S_P1_M1);
 
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      fprintf(outfile,"  +2 -2 wave function overlap = %25.15lf\n",S_P2_M2);
 
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      fprintf(outfile,"  +2 -1 wave function overlap = %25.15lf\n",S_P2_M1);
 
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      fprintf(outfile,"  -2 +1 wave function overlap = %25.15lf\n",S_M2_P1);
 
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      fprintf(outfile,"  +2 +1 wave function overlap = %25.15lf\n",S_P2_P1);
 
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      fprintf(outfile,"  -2 -1 wave function overlap = %25.15lf\n",S_M2_M1);
 
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    }
 
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    S = (128.0*(1.0-S_P1_M1) + 2.0*(1.0-S_P2_M2) + 16.0*((S_P2_M1 - S_P2_P1) + (S_M2_P1 - S_M2_M1)))/
 
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        (144.0 * Params.delta*Params.delta);
 
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  }
 
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  return S;
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}