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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/lib/libdpd/close.cc
 
1
/*! \file
 
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    \ingroup DPD
 
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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 "dpd.h"
 
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#define EXTERN
 
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#include "dpd.gbl"
 
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extern "C" {
 
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int dpd_close(int dpd_num)
 
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{
 
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  int h,i,j,k,cnt;
 
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  int nirreps,num_subspaces,num_pairs;
 
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  dpd_data *this_dpd;
 
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  /*  dpd_file2_cache_print(stdout); */
 
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  dpd_file2_cache_close();
 
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  /*  dpd_file4_cache_print(stdout);*/
 
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  dpd_file4_cache_close();
 
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  this_dpd = &(dpd_list[dpd_num]);
 
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  num_subspaces = this_dpd->num_subspaces;
 
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  nirreps = this_dpd->nirreps;
 
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  num_pairs = this_dpd->num_pairs;
 
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  for(i=0; i < num_pairs; i++)
 
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    for(j=0; j < num_pairs; j++)
 
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      free_int_matrix(this_dpd->params4[i][j].start13);
 
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  for(i=0; i < num_subspaces; i++)  free(this_dpd->orboff[i]);
 
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  free(this_dpd->orboff);
 
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  for(i=0; i < num_subspaces; i++) {
 
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    for(j=0; j < 5; j++) {
 
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      free_int_matrix(this_dpd->pairidx[5*i+j]);
 
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      for(k=0; k < this_dpd->nirreps; k++) 
 
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        if(this_dpd->pairtot[5*i+j][k])
 
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          free_int_matrix(this_dpd->pairorb[5*i+j][k]);
 
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      free(this_dpd->pairorb[5*i+j]);
 
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    }
 
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  }
 
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  for(i=0,cnt=5*num_subspaces; i < num_subspaces; i++) {
 
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    for(j=i+1; j < num_subspaces; j++,cnt+=2) {
 
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      free_int_matrix(this_dpd->pairidx[cnt]);
 
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      free_int_matrix(this_dpd->pairidx[cnt+1]);
 
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      for(k=0; k < nirreps; k++) {
 
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        if(this_dpd->pairtot[cnt][k])
 
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          free_int_matrix(this_dpd->pairorb[cnt][k]);
 
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        if(this_dpd->pairtot[cnt+1][k])
 
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          free_int_matrix(this_dpd->pairorb[cnt+1][k]);
 
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      }
 
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      free(this_dpd->pairorb[cnt]);
 
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      free(this_dpd->pairorb[cnt+1]);
 
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    }
 
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  }
 
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  free(this_dpd->pairidx); free(this_dpd->pairorb);
 
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  for(i=0; i < num_subspaces; i++) {
 
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    free(this_dpd->orbidx2[i]);
 
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    for(j=0; j < nirreps; j++) {
 
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      if(this_dpd->orbspi[i][j]) free(this_dpd->orbs2[i][j]);
 
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    }
 
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    free(this_dpd->orbs2[i]);
 
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  }
 
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  free(this_dpd->orbidx2); free(this_dpd->orbs2);
 
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  for(i=0; i < num_subspaces; i++) {
 
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    free(this_dpd->orbspi[i]);
 
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    free(this_dpd->orbsym[i]);
 
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  }
 
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  free(this_dpd->orbspi); free(this_dpd->orbsym);
 
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  free_int_matrix(this_dpd->pairtot);
 
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  free(this_dpd->numorbs);
 
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  for(i=0; i < num_pairs; i++)
 
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    free(this_dpd->params4[i]);
 
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  free(this_dpd->params4);
 
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  for(i=0; i < num_subspaces; i++)
 
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    free(this_dpd->params2[i]);
 
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  free(this_dpd->params2);
 
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  /*
 
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    printf("memory = %d; memfree = %d\n",
 
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    dpd_main.memory, dpd_main.memfree);
 
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  */
 
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  return 0;
 
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}
 
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} /* extern "C" */