← Back to branch summary

~ubuntu-branches/ubuntu/quantal/psicode/quantal

« back to all changes in this revision

Viewing changes to src/bin/ccenergy/DT2.cc

  • 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.

Show diffs side-by-side

added added

removed removed

Lines of Context:
src/bin/ccenergy/DT2.cc
 
1
/*! \file
 
2
    \ingroup CCENERGY
 
3
    \brief Enter brief description of file here 
 
4
*/
 
5
#include <cstdio>
 
6
#include <cstdlib>
 
7
#include <libdpd/dpd.h>
 
8
#include "Params.h"
 
9
#define EXTERN
 
10
#include "globals.h"
 
11
 
 
12
namespace psi { namespace ccenergy {
 
13
 
 
14
void DT2(void)
 
15
{
 
16
  dpdbuf4 D;
 
17
 
 
18
  if(params.ref == 0) { /*** RHF ***/
 
19
    dpd_buf4_init(&D, CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij|ab>");
 
20
    dpd_buf4_copy(&D, CC_TAMPS, "New tIjAb");
 
21
    dpd_buf4_close(&D);
 
22
  }
 
23
  else if(params.ref == 1) { /*** ROHF ***/
 
24
 
 
25
    dpd_buf4_init(&D, CC_DINTS, 0, 2, 7, 2, 7, 0, "D <ij||ab> (i>j,a>b)");
 
26
    dpd_buf4_copy(&D, CC_TAMPS, "New tIJAB");
 
27
    dpd_buf4_copy(&D, CC_TAMPS, "New tijab");
 
28
    dpd_buf4_close(&D);
 
29
 
 
30
    dpd_buf4_init(&D, CC_DINTS, 0, 0, 5, 0, 5, 0, "D <ij|ab>");
 
31
    dpd_buf4_copy(&D, CC_TAMPS, "New tIjAb");
 
32
    dpd_buf4_close(&D);
 
33
  }
 
34
  else if(params.ref == 2) { /*** UHF ***/
 
35
 
 
36
    dpd_buf4_init(&D, CC_DINTS, 0, 2, 7, 2, 7, 0, "D <IJ||AB> (I>J,A>B)");
 
37
    dpd_buf4_copy(&D, CC_TAMPS, "New tIJAB");
 
38
    dpd_buf4_close(&D);
 
39
 
 
40
    dpd_buf4_init(&D, CC_DINTS, 0, 12, 17, 12, 17, 0, "D <ij||ab> (i>j,a>b)");
 
41
    dpd_buf4_copy(&D, CC_TAMPS, "New tijab");
 
42
    dpd_buf4_close(&D);
 
43
 
 
44
    dpd_buf4_init(&D, CC_DINTS, 0, 22, 28, 22, 28, 0, "D <Ij|Ab>");
 
45
    dpd_buf4_copy(&D, CC_TAMPS, "New tIjAb");
 
46
    dpd_buf4_close(&D);
 
47
 
 
48
  }
 
49
}
 
50
}} // namespace psi::ccenergy