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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/input/write_scf_to_chkpt.cc
 
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/*! \file
 
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    \ingroup INPUT
 
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    \brief Enter brief description of file here 
 
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*/
 
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#define EXTERN
 
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#include <cstdio>
 
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#include <cstdlib>
 
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#include <cmath>
 
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#include <cstring>
 
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#include <libciomr/libciomr.h>
 
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#include <libpsio/psio.h>
 
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#include <libchkpt/chkpt.h>
 
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#include <psifiles.h>
 
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#include "input.h"
 
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#include "global.h"
 
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#include "defines.h"
 
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namespace psi { namespace input {
 
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void write_scf_calc();
 
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/*-----------------------------------------------------------------------------------------------------------------
 
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 -----------------------------------------------------------------------------------------------------------------*/
 
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void write_scf_to_chkpt()
 
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{
 
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  double *arr_double;
 
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  chkpt_init(PSIO_OPEN_OLD);
 
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  /*-----------------
 
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    Update constants
 
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   -----------------*/
 
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  chkpt_wt_nsymhf(num_so_typs);
 
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  chkpt_wt_iopen(iopen);
 
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  chkpt_wt_nmo(num_mo);
 
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  chkpt_wt_ref(ref);
 
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  /* write the data out */
 
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  write_scf_calc();
 
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  /* Update energies */
 
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  chkpt_wt_escf(escf);
 
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  chkpt_wt_eref(escf);
 
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  chkpt_close();
 
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  return;
 
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}
 
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void write_scf_calc()
 
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{
 
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  double *zero_array;
 
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  zero_array = init_array(num_mo*(num_mo+1)/2);
 
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  if (spinrestr_ref) {
 
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    /* SCF eigenvector */
 
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    chkpt_wt_scf(scf_evect_so);
 
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    /* SCF eigenvalues */
 
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    chkpt_wt_evals(zero_array);
 
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  }
 
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  else {
 
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    /* SCF eigenvectors */
 
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    chkpt_wt_alpha_scf(scf_evect_so_alpha);
 
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    chkpt_wt_beta_scf(scf_evect_so_beta);
 
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    /* SCF eigenvalues */
 
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    chkpt_wt_alpha_evals(zero_array);
 
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    chkpt_wt_beta_evals(zero_array);
 
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  }
 
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  free(zero_array);
 
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  if(scf_evect_local != NULL) chkpt_wt_local_scf(scf_evect_local);
 
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  /* irrep labels for non-empty blocks */
 
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  chkpt_wt_irr_labs(irr_labels);
 
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  /* MOs per block */
 
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  chkpt_wt_orbspi(orbspi);
 
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  /* doubly-occupied MOs per block */
 
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  chkpt_wt_clsdpi(clsdpi);
 
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  /* singly-occupied MOs per block */
 
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  chkpt_wt_openpi(openpi);
 
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  return;
 
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}
 
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}} // namespace psi::input