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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/ccenergy/diis.cc
 
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/*! \file
 
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    \ingroup CCENERGY
 
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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 <cstdlib>
 
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#include <cmath>
 
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#include <libciomr/libciomr.h>
 
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#include <libpsio/psio.h>
 
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#include <libdpd/dpd.h>
 
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#include <libqt/qt.h>
 
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#include <psifiles.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 ccenergy {
 
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/*
 
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** DIIS: Direct inversion in the iterative subspace routine to
 
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** accelerate convergence of the CCSD amplitude equations.
 
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**
 
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** Substantially improved efficiency of this routine:
 
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** (1) Keeping at most two error vectors in core at once.
 
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** (2) Limiting direct product (overlap) calculation to unique pairs.
 
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** (3) Using LAPACK's linear equation solver DGESV instead of flin.
 
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**
 
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** -TDC  12/22/01
 
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** -Modifications for ROHF and UHF, TDC, 6/03
 
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*/
 
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void diis_RHF(int);
 
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void diis_ROHF(int);
 
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void diis_UHF(int);
 
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void diis(int iter)
 
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{
 
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  if(params.ref == 0) diis_RHF(iter);
 
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  else if(params.ref == 1) diis_ROHF(iter);
 
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  else if(params.ref == 2) diis_UHF(iter);
 
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  return;
 
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}
 
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}} // namespace psi::ccenergy