← Back to branch summary

~ubuntu-branches/ubuntu/precise/psicode/precise

« back to all changes in this revision

Viewing changes to src/bin/oeprop/parsing.c

  • Committer: Bazaar Package Importer
  • Author(s): Michael Banck
  • Date: 2008-06-07 16:49:57 UTC
  • mfrom: (2.1.2 hardy)
  • Revision ID: james.westby@ubuntu.com-20080607164957-8pifvb133yjlkagn
Tags: 3.3.0-3
http://bugs.debian.org/464867
* debian/rules (DEB_MAKE_CHECK_TARGET): Do not abort test suite on
  failures.
* debian/rules (DEB_CONFIGURE_EXTRA_FLAGS): Set ${bindir} to /usr/lib/psi.
* debian/rules (install/psi3): Move psi3 file to /usr/bin.
* debian/patches/07_464867_move_executables.dpatch: New patch, add
  /usr/lib/psi to the $PATH, so that the moved executables are found.
  (closes: #464867)
* debian/patches/00list: Adjusted.

Show diffs side-by-side

added added

removed removed

Lines of Context:
src/bin/oeprop/parsing.c
10
10
  int i,errcod;
11
11
  double xmin,xmax,ymin,ymax,zmin,zmax;
12
12
 
13
 
        /* Set some defaults for certain wavefunctions */
 
13
  /* Set some defaults for certain wavefunctions */
14
14
 
15
15
  errcod = ip_string("WFN", &wfn, 0);
16
16
 
17
17
  if (errcod == IPE_OK) {
18
18
    if (!strcmp(wfn, "CI") || !strcmp(wfn, "DETCI") ||
19
19
        !strcmp(wfn, "CCSD") || !strcmp(wfn, "DETCAS") ||
20
 
        !strcmp(wfn, "MP2"))  {
 
20
        !strcmp(wfn, "CASSCF") || !strcmp(wfn, "RASSCF") ||
 
21
        !strcmp(wfn, "MP2") || !strcmp(wfn, "EOM_CCSD") ||
 
22
        !strcmp(wfn, "CC2") || !strcmp(wfn, "EOM_CC2"))  {
21
23
      read_opdm = 1;
22
24
      opdm_file = PSIF_MO_OPDM;
23
25
      corr = 0;
32
34
    abort();
33
35
  }
34
36
 
 
37
  transdens = 0;
 
38
  errcod = ip_boolean("TRANSITION_DENSITY", &transdens, 0);
 
39
  if (transdens)
 
40
    asymm_opdm = 1;
 
41
  else
 
42
    asymm_opdm = 0;
 
43
 
35
44
  errcod = ip_string("REFERENCE", &ref, 0);
36
45
 
37
46
  if (errcod != IPE_OK) {