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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/cints/Tools/read_scf_occ_evec.cc
 
1
/*! \file read_scf_occ_evec.cc
 
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    \ingroup CINTS
 
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    \brief Enter brief description of file here 
 
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*/
 
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#include <cstdio>
 
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#include <cstdlib>
 
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#include <cmath>
 
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#include <libciomr/libciomr.h>
 
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#include <libpsio/psio.h>
 
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#include <libint/libint.h>
 
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#include "defines.h"
 
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#define EXTERN
 
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#include "global.h"
 
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namespace psi { namespace CINTS {
 
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void read_scf_occ_evec(void)
 
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{ 
 
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    int i, j, k, l, jj, ij;
 
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    int nstri;
 
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    int nstria,nstrib;
 
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    int num_so,num_ao,num_mo,ndocc;
 
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    int aocc,bocc;
 
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    int bas_off;
 
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    int shell_start,shell_end,shell_type;
 
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    double **SO_cmat, **SO_cmato;
 
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    double **Cocc_un;
 
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    /* Read All information necessary to do DFT procedure with Eigenvector */
 
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    psio_open(IOUnits.itapDSCF, PSIO_OPEN_OLD);
 
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    psio_read_entry(IOUnits.itapDSCF, "Number of MOs", 
 
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                    (char *) &(MOInfo.num_mo), sizeof(int));
 
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    if(UserOptions.reftype == uhf){
 
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        psio_read_entry(IOUnits.itapDSCF, "Number of Alpha DOCC", 
 
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                    (char *) &(MOInfo.alpha_occ),sizeof(int));
 
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        psio_read_entry(IOUnits.itapDSCF, "Number of Beta DOCC", 
 
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                    (char *) &(MOInfo.beta_occ),sizeof(int));
 
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    }
 
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    else{
 
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        psio_read_entry(IOUnits.itapDSCF, "Number of DOCC", 
 
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                        (char *) &(MOInfo.ndocc),sizeof(int));
 
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    }
 
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/*-------------------
 
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  Variables needed
 
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  -------------------*/
 
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    num_ao = BasisSet.num_ao;
 
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    num_so = Symmetry.num_so;
 
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    num_mo = MOInfo.num_mo;
 
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    ndocc = MOInfo.ndocc;
 
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    nstri = num_mo*ndocc;
 
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    aocc = MOInfo.alpha_occ;
 
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    bocc = MOInfo.beta_occ;
 
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    nstria = num_mo*aocc;
 
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    nstrib = num_mo*bocc;
 
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    if (UserOptions.reftype == uhf){
 
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          SO_cmat = block_matrix(num_so,aocc);
 
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          SO_cmato = block_matrix(num_so,bocc);
 
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          psio_read_entry(IOUnits.itapDSCF, "Alpha Occupied SCF Eigenvector", 
 
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                      (char *) &(SO_cmat[0][0]), sizeof(double)*nstria);
 
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          psio_read_entry(IOUnits.itapDSCF, "Beta Occupied SCF Eigenvector", 
 
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                          (char *) &(SO_cmato[0][0]), sizeof(double)*nstrib);
 
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      }
 
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      else {
 
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          SO_cmat = block_matrix(num_so,ndocc);
 
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          psio_read_entry(IOUnits.itapDSCF, "Occupied SCF Eigenvector", 
 
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                          (char *) &(SO_cmat[0][0]), sizeof(double)*nstri);
 
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      }
 
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      psio_close(IOUnits.itapDSCF, 1);
 
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   /*----------------------
 
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    transform to AO basis
 
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    ----------------------*/
 
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      /*fprintf(outfile,"\nUSOTAO matrix");
 
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        print_mat(Symmetry.usotao,num_so,num_ao,outfile);
 
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        fprintf(outfile,"\nSO Cmat");
 
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        print_mat(SO_cmat,num_so,num_mo,outfile);
 
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      */
 
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      if(UserOptions.reftype == uhf){
 
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          Cocca = block_matrix(num_ao,aocc);
 
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          mmult(Symmetry.usotao,1,SO_cmat,0,Cocca,0,num_ao,num_so,aocc,0);
 
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          free_block(SO_cmat);
 
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          Coccb = block_matrix(num_ao,bocc);
 
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          mmult(Symmetry.usotao,1,SO_cmato,0,Coccb,0,num_ao,num_so,bocc,0);
 
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          free_block(SO_cmato);
 
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      }
 
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      else{
 
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          Cocc = block_matrix(num_ao,ndocc);
 
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          mmult(Symmetry.usotao,1,SO_cmat,0,Cocc,0,num_ao,num_so,ndocc,0);
 
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          free_block(SO_cmat);
 
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      }
 
100
      
 
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      /*--------------------------
 
102
        Remove after done testing
 
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        --------------------------*/   
 
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      /*  fprintf(outfile,"\nCocca");
 
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      print_mat(Cocca,num_ao,aocc,outfile);
 
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      fprintf(outfile,"\nCoccb");
 
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      print_mat(Coccb,num_ao,bocc,outfile);*/
 
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      return;
 
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}
 
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};};