← Back to branch summary

~ubuntu-branches/ubuntu/karmic/psicode/karmic

« back to all changes in this revision

Viewing changes to src/bin/cints/Default_Deriv1/oe_deriv1_ints.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/cints/Default_Deriv1/oe_deriv1_ints.cc
1
 
#include <math.h>
2
 
#include <stdio.h>
3
 
#include <stdlib.h>
4
 
#include <string.h>
 
1
/*! \file
 
2
    \ingroup CINTS
 
3
    \brief Enter brief description of file here 
 
4
*/
 
5
#include <cmath>
 
6
#include <cstdio>
 
7
#include <cstdlib>
 
8
#include <cstring>
5
9
 
6
 
extern "C" {
7
10
#include <libciomr/libciomr.h>
8
11
#include <libpsio/psio.h>
9
12
#include <libint/libint.h>
19
22
  #include"taylor_fm_eval.h"
20
23
#endif
21
24
#include "small_fns.h"
22
 
}
 
25
 
23
26
 
24
27
/*-------------------------------
25
28
  Explicit function declarations
26
29
 -------------------------------*/
27
 
namespace {
 
30
namespace psi { namespace CINTS {
28
31
/*--- These frequently used numbers are to avoid costs of passing parameters ---*/
29
32
static double oo2g, oog, gam;
30
33
inline double overlap_int(double a1, int l1, int m1, int n1, double norm1,
39
42
struct coordinates PB);
40
43
inline double f_n(int k, int l1, int l2, double A, double B);
41
44
inline double int_pow(double a, int p);
42
 
};
43
45
 
44
 
/*-------------------------------------------------------------
 
46
/*!-------------------------------------------------------------
45
47
  This function computes derivatives of one-electron integrals
46
48
 -------------------------------------------------------------*/
47
 
 
48
 
extern "C" {
49
 
 
50
49
void oe_deriv1_ints()
51
50
{
52
51
  /* Only computing first-order derivatives here */
520
519
  free(T_so);
521
520
  free(V_so);
522
521
}   
523
 
}
524
 
 
525
 
 
526
 
namespace {
527
 
/*-----------------------------------------------
 
522
 
 
523
 
 
524
 
 
525
/*!-----------------------------------------------
528
526
  This computes overlap of 2 primitive gaussians
529
527
 -----------------------------------------------*/
530
528
double overlap_int(double a1, int l1, int m1, int n1, double norm1,
577
575
}
578
576
 
579
577
 
580
 
/*-----------------------------------------------------------------------------
 
578
/*!-----------------------------------------------------------------------------
581
579
  This computes matrix element of kinetic energy between 2 primitive gaussians
582
580
 -----------------------------------------------------------------------------*/
583
581
double ke_int(double a1, int l1, int m1, int n1, double norm1,
671
669
  return b;
672
670
}
673
671
};
674
 
 
 
672
};