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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/libdpd/buf4_mat_irrep_shift13.c
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#include <stdio.h>
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#include <stdlib.h>
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#include <libciomr/libciomr.h>
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#include <libqt/qt.h>
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#include "dpd.h"
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int dpd_buf4_mat_irrep_shift13(dpdbuf4 *Buf, int buf_block)
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{
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  int h, i, nirreps, all_buf_irrep;
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  int *count;
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  long int *dataoff;
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  int rowtot, coltot;
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  double *data;
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#ifdef DPD_TIMER
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  timer_on("shift");
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#endif
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  all_buf_irrep = Buf->file.my_irrep;
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  if(Buf->shift.shift_type) {
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      fprintf(stderr, "\n\tShift is already on! %d\n",
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              Buf->shift.shift_type);
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      exit(PSI_RETURN_FAILURE);
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    }
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  else Buf->shift.shift_type = 13;
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  Buf->shift.shift_type = 13;
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  nirreps = Buf->params->nirreps;
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  rowtot = Buf->params->rowtot[buf_block];
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  coltot = Buf->params->coltot[buf_block^all_buf_irrep];
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  if (rowtot == 0 || coltot == 0) data = 0;
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  else data = Buf->matrix[buf_block][0];
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  /* Calculate row and column dimensions of each new sub-block */
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  for(h=0; h < nirreps; h++) {
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      Buf->shift.rowtot[buf_block][h] = Buf->params->ppi[h];
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      Buf->shift.coltot[buf_block][h] = coltot * Buf->params->qpi[h^buf_block];
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    }
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  /* Malloc the pointers to the rows for the shifted access matrix */
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  Buf->shift.matrix[buf_block] = (double ***) malloc(nirreps * sizeof(double **));
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  for(h=0; h < nirreps; h++)
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      Buf->shift.matrix[buf_block][h] =
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           ((!Buf->shift.rowtot[buf_block][h]) ? NULL :
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            (double **) malloc(Buf->shift.rowtot[buf_block][h] * sizeof(double *)));
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  /* Calculate the data offset */
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  dataoff = init_long_int_array(nirreps);
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  dataoff[0] = 0;
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  for(h=1; h < nirreps; h++)
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      dataoff[h] = dataoff[h-1] +
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                   ((long) Buf->shift.rowtot[buf_block][h-1]) * 
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                   ((long) Buf->shift.coltot[buf_block][h-1]);
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  /* The row counter for each sub-block */
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  count = init_int_array(nirreps);
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  /* Loop over irreps of isolated index */
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  for(h=0; h < Buf->params->nirreps; h++) {
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      for(i=0; (i < Buf->shift.rowtot[buf_block][h]) && Buf->shift.coltot[buf_block][h];
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          i++,count[h]++) {
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          Buf->shift.matrix[buf_block][h][count[h]] =
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                    &(data[dataoff[h]+((long) (Buf->shift.coltot[buf_block][h]))*((long) i)]);
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        }
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    }
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  free(count); free(dataoff);
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#ifdef DPD_TIMER
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  timer_off("shift");
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#endif
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  return 0;
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}