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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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Lines of Context:
src/bin/detcas/cleanup.cc
 
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/*! \file
 
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    \ingroup DETCAS
 
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    \brief Enter brief description of file here 
 
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*/
 
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#include <cstdlib>
 
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#include <cstdio>
 
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#include <libipv1/ip_lib.h>
 
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#include <libciomr/libciomr.h>
 
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#include <libqt/qt.h>
 
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#include "globaldefs.h"
 
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#include "globals.h"
 
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namespace psi { namespace detcas {
 
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/*
 
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** cleanup()
 
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**
 
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** This function frees any allocated global variables
 
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**
 
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*/
 
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void cleanup(void)
 
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{
 
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  int i;
 
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  free(CalcInfo.docc);
 
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  free(CalcInfo.socc);
 
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  free(CalcInfo.frozen_docc);
 
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  free(CalcInfo.frozen_uocc);
 
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  free(CalcInfo.rstr_docc);
 
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  free(CalcInfo.rstr_uocc);
 
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  free(CalcInfo.orbsym);
 
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  free(CalcInfo.pitz2ci);
 
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  free(CalcInfo.ci2pitz);
 
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  free(CalcInfo.ci2relpitz);
 
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  free(CalcInfo.first);
 
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  free(CalcInfo.last);
 
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  free(CalcInfo.fstact);
 
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  free(CalcInfo.lstact);
 
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  free(CalcInfo.active);
 
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  free_int_matrix(CalcInfo.ras_opi);
 
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  free_int_matrix(CalcInfo.fzc_orbs);
 
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  free_int_matrix(CalcInfo.fzv_orbs);
 
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  for (i=0; i<MAX_RAS_SPACES; i++) 
 
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    free_int_matrix(CalcInfo.ras_orbs[i]);
 
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  free(CalcInfo.ras_orbs);
 
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  for (i=0; i<CalcInfo.nirreps; i++) 
 
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    free(CalcInfo.labels[i]);
 
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  for (i=0; i<CalcInfo.nirreps; i++) {
 
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    if (CalcInfo.orbs_per_irr[i]) 
 
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      free_block(CalcInfo.mo_coeffs[i]);
 
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  }
 
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  free(CalcInfo.mo_coeffs);
 
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  free(CalcInfo.onel_ints);
 
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  free(CalcInfo.twoel_ints);
 
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  free_block(CalcInfo.opdm);
 
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  free(CalcInfo.tpdm);
 
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  free_block(CalcInfo.lag);
 
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  free(CalcInfo.F_act);
 
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  free(CalcInfo.mo_grad);
 
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  if (CalcInfo.mo_hess_diag != NULL) free(CalcInfo.mo_hess_diag);
 
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  if (CalcInfo.mo_hess != NULL) free_block(CalcInfo.mo_hess);
 
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  free(CalcInfo.theta_cur);
 
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  free(CalcInfo.theta_step);
 
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  free(CalcInfo.orbs_per_irr);
 
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}
 
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}} // end namespace psi::detcas
 
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