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Viewing changes to src/bin/ccresponse/init_X.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/bin/ccresponse/init_X.c
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#include <stdio.h>
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#include <string.h>
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#include <libdpd/dpd.h>
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#include <libpsio/psio.h>
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#define EXTERN
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#include "globals.h"
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void denom1(dpdfile2 *X1, double omega);
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void denom2(dpdbuf4 *X2, double omega);
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void local_filter_T1(dpdfile2 *T1, double omega);
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void local_filter_T2(dpdbuf4 *T2, double omega);
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void init_X(char *pert, char *cart, int irrep, double omega)
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{
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  char lbl[32];
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  dpdfile2 mu1, X1, FAE, FMI;
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  dpdbuf4 X2, mu2;
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  sprintf(lbl, "%sBAR_%1s_IA", pert, cart);
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  dpd_file2_init(&mu1, CC_OEI, irrep, 0, 1, lbl);
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  sprintf(lbl, "X_%s_%1s_IA (%5.3f)", pert, cart, omega);
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  if(!params.restart || !psio_tocscan(CC_OEI, lbl)) {
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    dpd_file2_copy(&mu1, CC_OEI, lbl);
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    dpd_file2_init(&X1, CC_OEI, irrep, 0, 1, lbl);
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    if(params.local && local.filter_singles) local_filter_T1(&X1, omega);
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    else denom1(&X1, omega);
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    dpd_file2_close(&X1);
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  }
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  else fprintf(outfile, "\tUsing existing %s amplitudes.\n", lbl);
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  dpd_file2_close(&mu1);
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  sprintf(lbl, "%sBAR_%1s_IjAb", pert, cart);
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  dpd_buf4_init(&mu2, CC_LR, irrep, 0, 5, 0, 5, 0, lbl);
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  sprintf(lbl, "X_%s_%1s_IjAb (%5.3f)", pert, cart, omega);
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  if(!params.restart || !psio_tocscan(CC_LR, lbl)) {
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    dpd_buf4_copy(&mu2, CC_LR, lbl);
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    dpd_buf4_init(&X2, CC_LR, irrep, 0, 5, 0, 5, 0, lbl);
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    if(params.local) local_filter_T2(&X2, omega);
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    else denom2(&X2, omega);
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    dpd_buf4_close(&X2);
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  }
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  else fprintf(outfile, "\tUsing existing %s amplitudes.\n", lbl);
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  dpd_buf4_close(&mu2);
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}