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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/optking/grad_save.cc
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/*** ENERGY_SAVE.CC Rollin King, 2002 ***/
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// function executes if optinfo.mode == MODE_ENERGY_SAVE
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#if HAVE_CMATH
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# include <cmath>
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#else
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# include <math.h>
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#endif
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extern "C" {
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#include <stdio.h>
 
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/*! \file
 
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    \ingroup OPTKING
 
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    \brief ENERGY_SAVE.CC Rollin King, 2002
 
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    function executes if optinfo.mode == MODE_ENERGY_SAVE
 
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*/
 
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#include <cmath>
 
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#include <cstdio>
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#include <libchkpt/chkpt.h>
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#include <stdlib.h>
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#include <string.h>
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#include <ctype.h>
 
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#include <cstdlib>
 
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#include <cstring>
 
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#include <cctype>
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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 <physconst.h>
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#include <psifiles.h>
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#include <ccfiles.h>
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}
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#define EXTERN
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#include "opt.h"
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#include "cartesians.h"
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#include "internals.h"
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namespace psi { namespace optking {
 
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void grad_save(cartesians &carts) {
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  int i,j,dim_carts,total_num_disps;
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  double energy, *micro_e, *micro_grad, *grad, **ggrad, **refgrad, **rref;
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  return ;
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}
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}} /* namespace psi::optking */
 
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