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Viewing changes to src/bin/dboc/uhf.cc

  • Committer: Bazaar Package Importer
  • Author(s): Michael Banck
  • Date: 2008-06-07 16:49:57 UTC
  • mfrom: (2.1.2 hardy)
  • Revision ID: james.westby@ubuntu.com-20080607164957-8pifvb133yjlkagn
Tags: 3.3.0-3
http://bugs.debian.org/464867
* debian/rules (DEB_MAKE_CHECK_TARGET): Do not abort test suite on
  failures.
* debian/rules (DEB_CONFIGURE_EXTRA_FLAGS): Set ${bindir} to /usr/lib/psi.
* debian/rules (install/psi3): Move psi3 file to /usr/bin.
* debian/patches/07_464867_move_executables.dpatch: New patch, add
  /usr/lib/psi to the $PATH, so that the moved executables are found.
  (closes: #464867)
* debian/patches/00list: Adjusted.

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src/bin/dboc/uhf.cc
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#include "mo_overlap.h"
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#include "float.h"
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#include "linalg.h"
 
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#include "hfwfn.h"
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extern MOInfo_t MOInfo;
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extern FILE *outfile;
 
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extern HFWavefunction* HFVectors[MAX_NUM_DISP];
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extern void done(const char *);
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double eval_uhf_derwfn_overlap()
 
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double eval_uhf_derwfn_overlap(DisplacementIndex LDisp, DisplacementIndex RDisp)
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{
 
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  FLOAT **CSC_a = eval_S_alpha(LDisp,RDisp);
 
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  FLOAT **CSC_b = eval_S_beta(LDisp,RDisp);
 
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  int* clsdpi = HFVectors[LDisp]->clsdpi();
 
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  int* openpi = HFVectors[LDisp]->openpi();
 
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  int* orbspi = HFVectors[LDisp]->orbspi();
 
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  int nirreps = HFVectors[LDisp]->nirreps();
 
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#if USE_MOINFO
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  int nalpha = MOInfo.nalpha;
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  int nbeta = MOInfo.nbeta;
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  int ndocc = nbeta;
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  FLOAT **CSC_a = eval_S_alpha();
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  FLOAT **CSC_b = eval_S_beta();
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  chkpt_init(PSIO_OPEN_OLD);
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  int* clsdpi = chkpt_rd_clsdpi();
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  int* openpi = chkpt_rd_openpi();
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  int* orbspi = chkpt_rd_orbspi();
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  int nirreps = chkpt_rd_nirreps();
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  chkpt_close();
 
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#else
 
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  int nalpha = HFVectors[LDisp]->nalpha();
 
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  int nbeta = HFVectors[LDisp]->nbeta();
 
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  int ndocc = nbeta;
 
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#endif
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  // Extract the alpha and beta blocks
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  FLOAT **CSC_alpha = create_matrix(nalpha,nalpha);
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    socc_offset1 += nsocc1;
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    mo_offset1 += orbspi[irrep1];
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  }
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  delete[] clsdpi;
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  delete[] openpi;
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  delete[] orbspi;
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  delete_matrix(CSC_a);
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  delete_matrix(CSC_b);
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