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Viewing changes to src/bin/ccdensity/add_core_UHF.cc

  • 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/ccdensity/add_core_UHF.cc
 
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/*! \file
 
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    \ingroup CCDENSITY
 
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    \brief Enter brief description of file here 
 
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*/
 
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#include <cstdio>
 
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#include <libciomr/libciomr.h>
 
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#include <libiwl/iwl.h>
 
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#include "MOInfo.h"
 
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#include "Params.h"
 
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#include "Frozen.h"
 
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#define EXTERN
 
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#include "globals.h"
 
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namespace psi { namespace ccdensity {
 
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/* doesn't work yet */
 
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void add_core_UHF(struct iwlbuf *OutBuf)
 
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{
 
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  int p,q,m,n;
 
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  int nmo, nfzv, nfzc;
 
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  double value;
 
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  nmo = moinfo.nmo;
 
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  nfzv = moinfo.nfzv;
 
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  nfzc = moinfo.nfzc;
 
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  return;
 
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  for(p=nfzc; p < (nmo - nfzv); p++) {
 
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      for(q=nfzc; q < (nmo - nfzv); q++) {
 
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          value = moinfo.opdm_a[p][q];
 
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          for(m=0; m < nfzc; m++) {
 
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              iwl_buf_wrt_val(OutBuf, p, q, m, m,value,0,outfile,0);
 
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              iwl_buf_wrt_val(OutBuf, p, m, m, q,-0.5*value,0,outfile,0);
 
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            }
 
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        }
 
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    }
 
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}
 
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}} // namespace psi::ccdensity