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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/build_Z.cc
 
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/*! \file
 
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    \ingroup CCDENSITY
 
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    \brief Enter brief description of file here 
 
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*/
 
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#include "MOInfo.h"
 
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#include "Params.h"
 
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#include "Frozen.h"
 
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#define EXTERN
 
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#include "globals.h"
 
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namespace psi { namespace ccdensity {
 
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/* build_Z():  Solve the orbital Z-vector equations:
 
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**
 
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**    sum E,M A(AI,EM) D(orb)(E,M) = -X(A,I)
 
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**
 
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** where A(AI,EM) is the orbital Hessian computed in build_A(), X(A,I)
 
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** is the orbital rotation gradient computed in build_X(), and
 
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** D(orb)(E,M) is the final Z-vector we want. 
 
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**
 
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*/
 
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void build_Z_RHF(void);
 
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void build_Z_ROHF(void);
 
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void build_Z_UHF(void);
 
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void build_Z(void)
 
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{
 
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  if(params.ref == 0) build_Z_RHF();
 
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  else if(params.ref == 1) build_Z_ROHF();
 
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  else if(params.ref == 2) build_Z_UHF();
 
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}
 
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}} // namespace psi::ccdensity