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Viewing changes to src/lib/libdpd/file2_init.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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Lines of Context:
src/lib/libdpd/file2_init.c
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#include <stdio.h>
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#include <stdlib.h>
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#include <string.h>
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#include <libpsio/psio.h>
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#include "dpd.h"
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#define EXTERN
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#include "dpd.gbl"
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/* dpd_file2_init(): Initializes a dpd two-index file for reading
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** or writing data.
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**
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** Arguments:
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**   dpdfile2 *File: A pointer to the two-index dpdfile.
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**   int filenum: The PSI unit number for this file.
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**   int irrep: The symmetry of the data (=0 for totally-symmetric)
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**   int pnum: The orbital subspace number for the left index [see
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**             dpd_init()].
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**   int qnum: The orbital subspace number for the right index [see
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**             dpd_init()].
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**   char *label: A string labelling for this buffer.
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**   int print_flag: A boolean for the print routines.
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**   FILE *outfile: The formatted output file stream.
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*/
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int dpd_file2_init(dpdfile2 *File, int filenum, int irrep, int pnum,
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                   int qnum, char *label)
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{
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  int i, q, rs, nirreps;
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  struct dpd_file2_cache_entry *this_entry;
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  int *coltot, *colidx, **colorb, *qpi, *qoff, *qsym;
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  File->dpdnum = dpd_default;
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  File->params = &(dpd_list[dpd_default].params2[pnum][qnum]);
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  strcpy(File->label,label);
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  File->filenum = filenum;
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  File->my_irrep = irrep;
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  nirreps = File->params->nirreps;
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  this_entry = dpd_file2_cache_scan(filenum, irrep, pnum, qnum, label, dpd_default);
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  if(this_entry != NULL) {
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      File->incore = 1;
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      File->matrix = this_entry->matrix;
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    }
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  else {
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      File->incore = 0;
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      File->matrix = (double ***) malloc(File->params->nirreps*sizeof(double **));
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    }
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  /* Construct logical subfile pointers */
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  File->lfiles = (psio_address *) malloc(File->params->nirreps *
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                                         sizeof(psio_address));
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  File->lfiles[0] = PSIO_ZERO;
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  for(i=1; i < File->params->nirreps; i++)
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    File->lfiles[i] = psio_get_address(File->lfiles[i-1],
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                                       (File->params->rowtot[i-1] *
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                                        File->params->coltot[(i-1)^irrep] *
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                                        sizeof(double)));
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  /* Force all two-index files into cache */
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  /*  dpd_file2_cache_add(File); */
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  return 0;
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}