← Back to branch summary

~ubuntu-branches/ubuntu/vivid/psicode/vivid

« back to all changes in this revision

Viewing changes to src/bin/cints/Fock/fock.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.

Show diffs side-by-side

added added

removed removed

Lines of Context:
src/bin/cints/Fock/fock.c
1
 
#include<math.h>
2
 
#include<stdio.h>
3
 
#include<string.h>
4
 
#include<memory.h>
5
 
#include<stdlib.h>
6
 
#include<libipv1/ip_lib.h>
7
 
#include<libciomr/libciomr.h>
8
 
#include<libpsio/psio.h>
9
 
#include<libint/libint.h>
10
 
#include<pthread.h>
11
 
#include<libqt/qt.h>
12
 
 
13
 
#include"defines.h"
14
 
#define EXTERN
15
 
#include"global.h"
16
 
 
17
 
#include"read_scf_opdm.h"
18
 
#include"read_scf_occ_evec.h"
19
 
#include"shell_block_matrix.h"
20
 
#include"hf_fock.h"
21
 
#include"xc_fock.h"
22
 
#include"xc_fock_u.h"
23
 
#include"xc_grad_fock.h"
24
 
 
25
 
pthread_mutex_t fock_mutex;            /* Lock on the global AO matrix */
26
 
 
27
 
void fock()
28
 
{
29
 
  int dum;
30
 
  int n, num;
31
 
  int i, j, k, l;
32
 
 
33
 
  int nstri;
34
 
  double temp;
35
 
  double **tmpmat1;
36
 
  double *Gtri, *Gtri_o;  /* Total and open-shell G matrices 
37
 
                             and lower triagonal form in SO basis */
38
 
 
39
 
  /*----------------------------------------
40
 
    Read in the difference HF/DFT densities
41
 
   ----------------------------------------*/
42
 
  timer_on("HF_FOCK");
43
 
  read_scf_opdm();
44
 
  
45
 
  /*-------------------------------------------
46
 
    Compute HF contribution to the Fock matrix
47
 
   -------------------------------------------*/
48
 
  
49
 
  hf_fock();
50
 
  timer_off("HF_FOCK");
51
 
  /*-----------------------------------
52
 
    Do numerical interation for KS DFT
53
 
   -----------------------------------*/
54
 
  if(UserOptions.make_dft){
55
 
    /*--- Read in the SCF eigenvector density ---*/
56
 
      read_scf_occ_evec();
57
 
    /*-- Compute exch+corr contribution to the Fock matrix ---*/
58
 
    if(UserOptions.reftype == rhf)
59
 
        xc_grad_fock();
60
 
    else if(UserOptions.reftype == uhf)
61
 
        xc_fock_u();
62
 
    else
63
 
        punt("\nUnrecognized Kohn-Sham DFT reference");
64
 
  }
65
 
 
66
 
  return;
67
 
}
68
 
 
69
 
 
70