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Viewing changes to src/bin/oeprop/get_nmo.c

  • 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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Lines of Context:
src/bin/oeprop/get_nmo.c
1
 
#define EXTERN
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#include "includes.h"
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#include "prototypes.h"
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#include "globals.h"
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void get_nmo()
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{
8
 
  int i,k,l,count,dim_i;
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  double *evals, *evals_symbl;
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  double **nmo_mo, **nmo_symbl;
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  double **b, **binv;           /* (C+)*C */
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  double **cinv;                /* C_{AO}^-1 = C_{AO}^T S_{AO,AO} */
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  double **tmat, **Smat;
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  double **psq_ao, **p_symbl;
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16
 
  nmo_ao = init_matrix(nbfao,nmo);
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  nmo_so = block_matrix(nbfso,nmo); /* need block matrix for chkpt_wt_scf() */
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  evals = init_array(nmo);
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  nmo_mo = init_matrix(nmo,nmo);
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  psq_ao = init_matrix(nbfao,nbfao);
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  tri_to_sq(Ptot,psq_ao,nbfao);
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  b = init_matrix(nmo,nmo);
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  cinv = init_matrix(nmo, nbfao);
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  tmat = init_matrix(nmo,nbfao);
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  Smat = init_matrix(nbfao,nbfao);
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  tri_to_sq(S,Smat,nbfao);
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  mmult(scf_evec_ao,1,Smat,0,cinv,0,nmo,nbfao,nbfao,0);
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  mmult(cinv,0,psq_ao,0,tmat,0,nmo,nbfao,nbfao,0);
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  mmult(tmat,0,cinv,1,b,0,nmo,nbfao,nmo,0);
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  free_matrix(cinv,nmo);
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  free_matrix(tmat,nmo);
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  free_matrix(Smat,nbfao);
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  count = 0;
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  for(i=0;i<nirreps;i++) {
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    dim_i = orbspi[i];
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    if (dim_i != 0) {
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      p_symbl = init_matrix(dim_i,dim_i);
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      evals_symbl = init_array(dim_i);
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      nmo_symbl = init_matrix(dim_i,dim_i);
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      for(k=0;k<dim_i;k++) {
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        for(l=0;l<=k;l++) {
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          p_symbl[k][l] = p_symbl[l][k] = b[count+k][count+l];
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        }
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      }
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51
 
      if (print_lvl >= PRINTNMOLEVEL) {
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        fprintf(outfile, "  Density Matrix for Symmetry Block %s\n",
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                irr_labs[i]);
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        print_mat(p_symbl,dim_i,dim_i,outfile);
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        fprintf(outfile,"\n");
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      }
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58
 
      sq_rsp(dim_i,dim_i,p_symbl,evals_symbl,3,nmo_symbl,1.0E-14);
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60
 
      for(k=0;k<dim_i;k++) {
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        evals[count+k] = evals_symbl[k];
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        for(l=0;l<dim_i;l++)
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          nmo_mo[count+k][count+l] = nmo_symbl[k][l];
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      }
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66
 
      if (print_nos) {
67
 
        fprintf(outfile, 
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          "  Natural Orbital Occupation Numbers for Symmetry Block %s\n\n",
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          irr_labs[i]);
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        for (k=0; k<dim_i; k++) {
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          fprintf(outfile, "%5d  %f\n",k+1,evals_symbl[k]);
72
 
        }
73
 
        fprintf(outfile, "\n");
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      }
75
 
 
76
 
      if (print_lvl >= PRINTNMOLEVEL) {
77
 
        fprintf(outfile, "  Natural Orbitals for Symmetry Block %s\n",
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                irr_labs[i]);
79
 
        eivout(nmo_symbl,evals_symbl,dim_i,dim_i,outfile);
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        fprintf(outfile, "\n");
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      }
82
 
      free_matrix(p_symbl,dim_i);
83
 
      free_matrix(nmo_symbl,dim_i);
84
 
      free(evals_symbl);
85
 
      count += dim_i;
86
 
    }
87
 
  }
88
 
                            
89
 
  mmult(scf_evec_ao,0,nmo_mo,0,nmo_ao,0,nbfao,nmo,nmo,0);
90
 
  mmult(scf_evec_so,0,nmo_mo,0,nmo_so,0,nbfso,nmo,nmo,0);
91
 
 
92
 
 
93
 
  if (print_lvl >= PRINTNMOLEVEL) {
94
 
    fprintf(outfile,
95
 
            "  Natural orbitals in SO basis computed from density in file%d:\n",
96
 
            opdm_file);
97
 
    eivout(nmo_so,evals,nbfso,nmo,outfile);
98
 
    fprintf(outfile,"\n\n");
99
 
  }
100
 
 
101
 
  if (wrtnos) {
102
 
    chkpt_wt_scf(nmo_so);
103
 
    if (print_lvl >= 1)
104
 
      fprintf(outfile,
105
 
        "  Natural Orbitals have just been written to the checkpoint file\n\n");
106
 
  }
107
 
 
108
 
  free(evals);
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  free_matrix(b,nmo);
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  free_matrix(nmo_mo,nmo);
111
 
  free_block(nmo_so);
112
 
}