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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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Lines of Context:
src/bin/ccdensity/fold.c
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#define EXTERN
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#include "globals.h"
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/* FOLD(): Fold the Fock matrix contributions to the energy (or energy
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** derivative) into the two-particle density matrix.  Here we are
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** trying to convert from an energy expression of the form:
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**
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** E = sum_pq Dpq fpq + 1/4 sum_pqrs Gpqrs <pq||rs>
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**
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** to the form:
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**
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** E = sum_pq Dpq hpq + 1/4 sum_pqrs Gpqrs <pq||rs>
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**
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** We do this by shifting some one-particle density matrix components
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** into appropriate two-particle density matrix components:
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**
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** G'pmrm = Dpr + 4 * Gpmrm
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**
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** One problem is that we need to make sure the resulting density,
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** G'pqrs, is still antisymmetric to permutation of p and q or r and
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** s.  So, for example, for the Gimkm component we compute:
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**
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** G'pmrm = Dpr + Gpmrm
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** G'mprm = Dpr - Gmprm
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** G'pmmr = Dpr - Gpmmr
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** G'mpmr = Dpr + Gmpmr
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** */
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void fold_ROHF(struct RHO_Params rho_params);
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void fold_UHF(struct RHO_Params rho_params);
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void fold(struct RHO_Params rho_params)
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{
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  if(params.ref == 0 || params.ref == 1) fold_ROHF(rho_params);
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  else if(params.ref == 2) fold_UHF(rho_params);
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}