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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/intder/intder.cc
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#include <stdlib.h>
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#include <stdio.h>
 
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/*! \defgroup INTDER intder: Internal Coordinates and their Derivatives */
 
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/*! 
 
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** \file
 
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** \ingroup INTDER
 
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** \brief Transform Internal Coordinates and their Derivatives
 
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*/
 
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#include <cstdlib>
 
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#include <cstdio>
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#include "cartesian.h"
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#include "atom.h"
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#include "molecule.h"
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#include "bmat.h"
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#include "transform.h"
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extern "C" {
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#include <libchkpt/chkpt.h>
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#include <libciomr/libciomr.h>
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#include <libipv1/ip_lib.h>
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#include <libpsio/psio.h>
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#include <psifiles.h>
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char *gprgid(void);
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};
 
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extern "C" const char *gprgid(void);
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namespace psi { namespace intder {
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// Global variables
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Displacements gDisplacements;
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Params gParams;
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void intro(void);
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void readIntCoDerivatives(void);
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}} // namespace psi::intder
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int main(int argc, char** argv)
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{
 
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  using namespace psi::intder;
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  double *e12 = NULL;
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  double *e23 = NULL;
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  double *e13 = NULL;
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  int index;
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  int i,j;
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  psi_start(argc-1, argv+1, 0);
 
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  psi_start(&infile,&outfile,&psi_file_prefix,argc-1, argv+1, 0);
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  ip_cwk_add(gprgid());
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  psio_init();
 
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  psio_init(); psio_ipv1_config();
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  tstart(outfile);
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  chkpt_init(PSIO_OPEN_OLD);
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  chkpt_close();
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  tstop(outfile);
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  psio_done();
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  psi_stop();
 
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  psi_stop(infile,outfile,psi_file_prefix);
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  return 0;
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}
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char *gprgid(void)
 
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extern "C" const char *gprgid(void)
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{
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  char *prgid = ":INTDER";
 
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  const char *prgid = "INTDER";
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  return (prgid);
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}
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namespace psi { namespace intder {
 
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void intro(void)
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{
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    fprintf(outfile,
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    fprintf(outfile,
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              "\t------------------------------------------------------\n");
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}
 
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}} // namespace psi::intder