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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/lib/libqt/filter.cc
 
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/*!
 
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  \file
 
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  \brief Filter out unneeded frozen core/virt integrals
 
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  \ingroup QT
 
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*/
 
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extern "C" {
 
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/*!
 
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** filter(): Filter out undesired (frozen core/virt) integrals
 
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**
 
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** Given a lower-triangle array of integrals in the full
 
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** space of orbitals as well as numbers of frozen core and virtual
 
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** orbitals, this function returns a list of integrals involving only
 
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** active orbitals.
 
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**
 
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** TDC, June 2001
 
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**
 
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** Note: Based on the code written by CDS in the original
 
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** iwl_rd_one_all_act() function in LIBIWL.
 
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**
 
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** \ingroup QT
 
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*/
 
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void filter(double *input, double *output, int *ioff, int norbs, 
 
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            int nfzc, int nfzv)
 
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{
 
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  int i, j, ij, IJ;
 
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  int nact;
 
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  nact = norbs - nfzc - nfzv;
 
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  for(i=0,ij=0; i < nact; i++) {
 
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    for(j=0; j <= i; j++,ij++) {
 
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      IJ = ioff[i+nfzc] + (j + nfzc);
 
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      output[ij] = input[IJ];
 
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    }
 
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  }
 
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}
 
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} /* extern "C" */