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Viewing changes to src/lib/libdpd/buf4_symm2.c

  • 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/libdpd/buf4_symm2.c
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#include <stdio.h>
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#include "dpd.h"
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/* dpd_buf4_symm2(): Symmetrizes two dpdbuf4's by
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** taking, I'(pq,rs) = 1/2 [I1(pq,rs) + I2(pq,rs)] (note the
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** indices!).  Users should keep in mind that the first! buffer will
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** be overwritten when this function is called.  Also note that this
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** routine will NOT check to see if the row and column dimensions of
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** the input buffers are identical, which is necessary for this to
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** work.
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**
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** Arguments:
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**   dpdbuf4 *Buf1: A pointer to the left dpdbuf4 to be symmetrized.
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**   dpdbuf4 *Buf2: A pointer to the right dpdbuf4 to be symmetrized.  */
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int dpd_buf4_symm2(dpdbuf4 *Buf1, dpdbuf4 *Buf2)
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{
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  int h, row, col, all_buf_irrep;
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  double value;
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  all_buf_irrep = Buf1->file.my_irrep;
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  for(h=0; h < Buf1->params->nirreps; h++) {
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      dpd_buf4_mat_irrep_init(Buf1, h);
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      dpd_buf4_mat_irrep_rd(Buf1, h);
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      dpd_buf4_mat_irrep_init(Buf2, h);
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      dpd_buf4_mat_irrep_rd(Buf2, h);
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      for(row=0; row < Buf1->params->rowtot[h]; row++)
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          for(col=0; col < Buf1->params->coltot[h^all_buf_irrep]; col++) {
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              value = 0.5*(Buf1->matrix[h][row][col]+Buf2->matrix[h][col][row]);
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              Buf1->matrix[h][row][col] = value;
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            }
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      dpd_buf4_mat_irrep_wrt(Buf1, h);
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      dpd_buf4_mat_irrep_close(Buf1, h);
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      dpd_buf4_mat_irrep_close(Buf2, h);
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    }
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  return 0;
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}
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