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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/mcscf/scf_compute_energy.cc
 
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#include <iostream>
 
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#include "scf.h"
 
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extern FILE* outfile;
 
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namespace psi{ namespace mcscf{
 
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void SCF::compute_energy()
 
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{
 
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  fprintf(outfile,"\n\n  Running an SCF calculation");
 
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  // Read the one electron integrals
 
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  read_so_oei();
 
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  // Read the two electron integrals
 
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  // and construct the PK and K matrices
 
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  read_so_tei();
 
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  // Construct the S^-1/2 Matrix
 
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  construct_S_inverse_sqrt();
 
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  // Guess C
 
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  initial_guess();
 
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  // Iterate the SCF equations
 
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  iterate_scf_equations();
 
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  // Check the orthonormality of the MOs
 
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  check_orthonormality();
 
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  // Canonicalize MOs
 
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  canonicalize_MO();
 
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  // Print eigenvectors and MOs
 
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  print_eigenvectors_and_MO();
 
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  // Canonicalize MOs
 
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  save_info();
 
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}
 
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}} /* End Namespaces */