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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/emp2.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_emp2()
 
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{
 
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        double energy;
 
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        char *keyword;
 
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        keyword = build_keyword("MP2 Energy");
 
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        // Read the energy in
 
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        psio->read_entry(PSIF_CHKPT, keyword, (char*)&energy, sizeof(double));
 
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        // Return the value to the user
 
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        return energy;
 
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}
 
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void Chkpt::wt_emp2(double emp2)
 
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{
 
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        char *keyword;
 
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        keyword = build_keyword("MP2 Energy");
 
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        psio->write_entry(PSIF_CHKPT, keyword, (char*)&emp2, sizeof(double));
 
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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_emp2(): Reads in the MP2 contribution to total energy.
 
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**
 
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**   takes no arguments.
 
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**
 
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**   returns: double emp2  the MP2 energy.
 
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** \ingroup CHKPT
 
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*/
 
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        double chkpt_rd_emp2(void)
 
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        {
 
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                double emp2;
 
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                emp2 = _default_chkpt_lib_->rd_emp2();
 
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                return emp2;
 
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        }
 
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/*!
 
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** chkpt_wt_emp2(): Writes out the MP2 contribution to total energy.
 
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**
 
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** \param emp2 = the MP2 energy.
 
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**
 
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** returns: none
 
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** \ingroup CHKPT
 
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*/
 
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        void chkpt_wt_emp2(double emp2)
 
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        {
 
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                _default_chkpt_lib_->wt_emp2(emp2);
 
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        }
 
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}