← Back to branch summary

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

« back to all changes in this revision

Viewing changes to src/lib/libmints/kinetic.h

  • 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/lib/libmints/kinetic.h
 
1
#ifndef _psi_src_lib_libmints_kinetic_h_
 
2
#define _psi_src_lib_libmints_kinetic_h_
 
3
 
 
4
/*!
 
5
    \file libmints/kinetic.h
 
6
    \ingroup MINTS
 
7
*/
 
8
 
 
9
#include <libmints/ref.h>
 
10
 
 
11
#include <libmints/basisset.h>
 
12
#include <libmints/gshell.h>
 
13
#include <libmints/osrecur.h>
 
14
#include <libmints/onebody.h>
 
15
#include <libmints/integral.h>
 
16
 
 
17
namespace psi {
 
18
 
 
19
//! Computes kinetic integrals.
 
20
//! Use an IntegralFactory to create this object.
 
21
class KineticInt : public OneBodyInt
 
22
{
 
23
    //! Obara and Saika recursion object to be used.
 
24
    ObaraSaikaTwoCenterRecursion overlap_recur_;
 
25
    
 
26
    //! Computes the kinetic integral between two gaussian shells.
 
27
    void compute_pair(Ref<GaussianShell> &, Ref<GaussianShell> &);
 
28
    //! Computes the kinetic derivatve between two gaussian shells.
 
29
    void compute_pair_deriv1(Ref<GaussianShell> &, Ref<GaussianShell> &);
 
30
    
 
31
public:
 
32
    //! Constructor. Do not call directly, use an IntegralFactory.
 
33
    KineticInt(IntegralFactory*, Ref<BasisSet> &, Ref<BasisSet> &, int deriv=0);
 
34
    //! Virtual destructor.
 
35
    virtual ~KineticInt();
 
36
    
 
37
    //! Compute kinetic integral between two shells, result stored in buffer_.
 
38
    void compute_shell(int, int);
 
39
    //! Compute kinetic derivative between two shells, result stored in buffer_.
 
40
    void compute_shell_deriv1(int, int);
 
41
    
 
42
    /// Does the method provide first derivatives?
 
43
    bool has_deriv1() { return true; }
 
44
};
 
45
 
 
46
}
 
47
 
 
48
#endif