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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/cclambda/Lmag.cc
 
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/*! \file
 
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    \ingroup CCLAMBDA
 
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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 <libdpd/dpd.h>
 
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#include "MOInfo.h"
 
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#include "Params.h"
 
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#define EXTERN
 
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#include "globals.h"
 
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namespace psi { namespace cclambda {
 
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void Lmag(int L_irr)
 
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{
 
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  dpdfile2 R1, L1, LIA, Lia, RIA, Ria;
 
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  dpdbuf4 R2, L2, LIJAB, Lijab, LIjAb, RIJAB, Rijab, RIjAb;
 
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  double norm;
 
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  if(params.ref == 0 || params.ref == 1) { /** RHF/ROHF **/
 
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    dpd_file2_init(&LIA, CC_LAMBDA, L_irr, 0, 1, "New LIA");
 
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    dpd_file2_init(&Lia, CC_LAMBDA, L_irr, 0, 1, "New Lia");
 
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    dpd_buf4_init(&LIJAB, CC_LAMBDA, L_irr, 2, 7, 2, 7, 0, "New LIJAB");
 
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    dpd_buf4_init(&Lijab, CC_LAMBDA, L_irr, 2, 7, 2, 7, 0, "New Lijab");
 
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    dpd_buf4_init(&LIjAb, CC_LAMBDA, L_irr, 0, 5, 0, 5, 0, "New LIjAb");
 
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    norm = dpd_file2_dot_self(&LIA);
 
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    norm += dpd_file2_dot_self(&Lia);
 
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    norm += dpd_buf4_dot_self(&LIJAB);
 
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    norm += dpd_buf4_dot_self(&Lijab);
 
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    norm += dpd_buf4_dot_self(&LIjAb);
 
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    fprintf(outfile,"size of L <L|L>     %15.10lf\n",norm);
 
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    dpd_file2_close(&LIA);
 
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    dpd_file2_close(&Lia);
 
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    dpd_buf4_close(&LIJAB);
 
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    dpd_buf4_close(&Lijab);
 
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    dpd_buf4_close(&LIjAb);
 
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  }
 
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}
 
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}} // namespace psi::cclambda