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Viewing changes to src/bin/ccdensity/add_ref.c

  • 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_ref.c
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#include <stdio.h>
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#include <libiwl/iwl.h>
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#define EXTERN
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#include "globals.h"
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void add_ref(struct iwlbuf *OutBuf)
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{
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  int i,j;
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  int nfzc, nclsd, nopen;
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  nfzc = moinfo.nfzc;
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  nclsd = moinfo.nclsd;
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  nopen = moinfo.nopen;
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  /*** One-electron component ***/
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  for(i=0; i < (nfzc + nclsd); i++)
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      moinfo.opdm[i][i] += 2.0;
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  for(i=nfzc + nclsd; i < (nfzc + nclsd + nopen); i++)
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      moinfo.opdm[i][i] += 1.0;
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  /*** Two-electron component ***/
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  /* docc-docc */
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  for(i=0; i < (nfzc + nclsd); i++) {
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      iwl_buf_wrt_val(OutBuf, i, i, i, i, 1.0, 0, outfile, 0);
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      for(j=0; j < i; j++) {
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          iwl_buf_wrt_val(OutBuf, i, i, j, j, 2.0, 0, outfile, 0);
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          iwl_buf_wrt_val(OutBuf, i, j, j, i,-1.0, 0, outfile, 0);
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        }
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    }
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  /* socc-docc && socc-socc*/
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  for(i=(nfzc + nclsd); i < (nfzc + nclsd + nopen); i++) {
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      for(j=0; j < (nfzc + nclsd); j++) {
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          iwl_buf_wrt_val(OutBuf, i, i, j, j, 1.0, 0, outfile, 0);
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          iwl_buf_wrt_val(OutBuf, i, j, j, i,-0.5, 0, outfile, 0);
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        }
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      for(j=(nfzc + nclsd); j < i; j++) {
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          iwl_buf_wrt_val(OutBuf, i, i, j, j, 0.5, 0, outfile, 0);
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          iwl_buf_wrt_val(OutBuf, i, j, j, i,-0.5, 0, outfile, 0);
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        }
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    }
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}