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Viewing changes to src/bin/cscf/guess.c

  • 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/cscf/guess.c
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  if(inflg == 1) reftmp = chkpt_rd_ref();
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/*---If first calculation either read occupations from DOCC or form an initial guess---*/
 
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  /* check checkpoint flag to see if occupations in ckhpt file should be forced;
 
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    this is needed to override DOCC vectors in finite difference calculations */ 
 
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  if ( chkpt_rd_override_occ() ) {
 
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        occ_read();
 
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  }
 
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  else {
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          errcod = ip_exist("DOCC",0);
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          if(errcod) {
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              occ_calc();
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          }
 
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  }
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/* STB - 7/10/00 for DFT to ship the eigenvector */
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/* calculate the number of total closed and open shells */
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          if(uhf){