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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/libchkpt/cdsalc2cd.cc
 
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/*!
 
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  \file
 
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  \ingroup CHKPT
 
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*/
 
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#include <cstdio>
 
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#include <cstdlib>
 
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#include <psifiles.h>
 
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#include <libpsio/psio.hpp>
 
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extern "C" {
 
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        #include <libchkpt/chkpt.h>
 
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}
 
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#include <libchkpt/chkpt.hpp>
 
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using namespace psi;
 
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double **Chkpt::rd_cdsalc2cd(void)
 
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{
 
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  const int num_cd = 3*rd_natom();
 
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  double **cdsalc2cd = matrix<double>(num_cd,num_cd);
 
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  psio_address ptr = PSIO_ZERO;
 
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  char *keyword = build_keyword("cartdisp->SALC matrix");
 
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  psio->read(PSIF_CHKPT, keyword, (char *) cdsalc2cd[0], 
 
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    num_cd*num_cd*sizeof(double), ptr, &ptr);
 
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  free(keyword);
 
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  return cdsalc2cd;
 
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}
 
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void Chkpt::wt_cdsalc2cd(const double **cdsalc2cd)
 
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{
 
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  const int num_cd = 3*rd_natom();
 
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  psio_address ptr = PSIO_ZERO;
 
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  char *keyword = build_keyword("cartdisp->SALC matrix");
 
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  psio->write(PSIF_CHKPT, keyword, (char *) cdsalc2cd[0], 
 
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    num_cd*num_cd*sizeof(double), ptr, &ptr);
 
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  free(keyword);
 
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}
 
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extern "C" {
 
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/*!
 
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** chkpt_rd_cdsalc2cd(): Read in (normalized) SALCs of cartesian displacements
 
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**
 
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** Parameters: none
 
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**
 
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** Returns: cdsalc2cd = A natom*3 by natom*3 blocked matrix of doubles. 
 
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**   Columns correpond to symmetry-blocked SALCs
 
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** 
 
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** \ingroup CHKPT
 
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*/
 
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        double **chkpt_rd_cdsalc2cd(void)
 
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        {
 
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                double **cdsalc2cd;
 
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                cdsalc2cd = _default_chkpt_lib_->rd_cdsalc2cd();
 
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                return cdsalc2cd;
 
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        }
 
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/*!
 
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** chkpt_wt_cdsalc2cd(): Writes (normalized) SALCs of cartesian displacements
 
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**
 
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** \param cdsalc2cd = A natom*3 by natom*3 blocked matrix of doubles. 
 
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**   Columns correpond to symmetry-blocked SALCs
 
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**
 
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** Returns: none
 
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**
 
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** \ingroup CHKPT
 
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*/
 
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        void chkpt_wt_cdsalc2cd(const double **cdsalc2cd)
 
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        {
 
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                _default_chkpt_lib_->wt_cdsalc2cd(cdsalc2cd);
 
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        }
 
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}
 
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