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  • 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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src/bin/cscf/dmat_2.c
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/* $Log$
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 * Revision 1.1  2000/02/04 22:52:29  evaleev
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 * Initial revision
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 *
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/* Revision 1.2  1999/08/17 19:04:14  evaleev
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/* Changed the default symmetric orthogonalization to the canonical
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/* orthogonalization. Now, if near-linear dependencies in the basis are found,
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/* eigenvectors of the overlap matrix with eigenvalues less than 1E-6 will be
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/* left out. This will lead to num_mo != num_so, i.e. SCF eigenvector is no
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/* longer a square matrix. Had to rework some routines in libfile30, and add some.
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/* The progrem prints out a warning if near-linear dependencies are found. TRANSQT
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/* and a whole bunch of other codes has to be fixed to work with such basis sets.
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/*
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/* Revision 1.1.1.1  1999/04/12 16:59:26  evaleev
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/* Added a version of CSCF that can work with CINTS.
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/* -Ed
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 * */
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static char *rcsid = "$Id: dmat_2.c 2 2000-02-04 22:50:39Z evaleev $";
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#define EXTERN
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#include "includes.h"
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#include "common.h"
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void dmat_2(opblk)
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   int opblk;
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{
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   int i,j,k,l,ij,n;
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   int ndocc;
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   double ptempc,ctmp;
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   struct symm *s;
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   for (l=0; l < num_ir ; l++) {
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      s = &scf_info[l];
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      if (n=s->num_so) {
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         ndocc = s->nclosed;
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         if (l == opblk) ndocc++;
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         ij=0;
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         for (i=0; i < n ; i++) {
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            for (j=0; j < i; j++,ij++) {
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               ptempc=0.0;
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               for (k=0; k < ndocc ; k++) {
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                  ptempc += 4.0*s->cmat[i][k]*s->cmat[j][k];
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                  }
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               if(opblk==opblk1) s->pmato2[ij] = ptempc;
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               else s->pmat2[ij] = ptempc;
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               }
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            ptempc=0.0;
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            for (k=0; k < ndocc ; k++) {
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               ctmp=s->cmat[i][k];
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               ptempc += 2.0*ctmp*ctmp;
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               }
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            if(opblk==opblk1) s->pmato2[ij] = ptempc;
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            else s->pmat2[ij] = ptempc;
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            ij++;
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            }
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         if(print & 4) {
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            if(opblk==opblk1) {
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               fprintf(outfile,
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                       "\ndensity matrix 1 for irrep %s",s->irrep_label);
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               print_array(s->pmato2,n,outfile);
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               }
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            else {
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               fprintf(outfile,
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                       "\ndensity matrix 1 for irrep %s",s->irrep_label);
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               print_array(s->pmat2,n,outfile);
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               }
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            }
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         }
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      }
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   }