Psi4
kinetic.h
Go to the documentation of this file.
1 /*
2  * @BEGIN LICENSE
3  *
4  * Psi4: an open-source quantum chemistry software package
5  *
6  * Copyright (c) 2007-2017 The Psi4 Developers.
7  *
8  * The copyrights for code used from other parties are included in
9  * the corresponding files.
10  *
11  * This program is free software; you can redistribute it and/or modify
12  * it under the terms of the GNU General Public License as published by
13  * the Free Software Foundation; either version 2 of the License, or
14  * (at your option) any later version.
15  *
16  * This program is distributed in the hope that it will be useful,
17  * but WITHOUT ANY WARRANTY; without even the implied warranty of
18  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
19  * GNU General Public License for more details.
20  *
21  * You should have received a copy of the GNU General Public License along
22  * with this program; if not, write to the Free Software Foundation, Inc.,
23  * 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24  *
25  * @END LICENSE
26  */
27 
28 #ifndef _psi_src_lib_libmints_kinetic_h_
29 #define _psi_src_lib_libmints_kinetic_h_
30 
31  #include "psi4/pragma.h"
32  PRAGMA_WARNING_PUSH
33  PRAGMA_WARNING_IGNORE_DEPRECATED_DECLARATIONS
34  #include <memory>
36 #include <vector>
37 #include "psi4/libmints/osrecur.h"
38 #include "psi4/libmints/onebody.h"
39 
40 
41 namespace psi {
42 
43  class BasisSet;
44  class GaussianShell;
45  class IntegralFactory;
46  class SphericalTransform;
47  class SimpleMatrix;
48 
55 class KineticInt : public OneBodyAOInt
56 {
59 
61  void compute_pair(const GaussianShell&, const GaussianShell&);
63  void compute_pair_deriv1(const GaussianShell&, const GaussianShell&);
64  void compute_pair_deriv2(const GaussianShell&, const GaussianShell&);
65 
66 public:
68  KineticInt(std::vector<SphericalTransform>&, std::shared_ptr<BasisSet>, std::shared_ptr<BasisSet>, int deriv=0);
70  virtual ~KineticInt();
71 
73  bool has_deriv1() { return true; }
74 
76  bool has_deriv2() { return true; }
77 };
78 
79 }
80 
81 #endif
Definition: onebody.h:55
virtual ~KineticInt()
Virtual destructor.
Definition: libmints/kinetic.cc:69
bool has_deriv2()
Does the method provide first derivatives?
Definition: kinetic.h:76
Computes kinetic integrals.
Definition: kinetic.h:55
void compute_pair_deriv1(const GaussianShell &, const GaussianShell &)
Computes the kinetic derivatve between two gaussian shells.
Definition: libmints/kinetic.cc:197
PRAGMA_WARNING_PUSH PRAGMA_WARNING_IGNORE_DEPRECATED_DECLARATIONS PRAGMA_WARNING_POP
Definition: integraliter.cc:42
Gaussian orbital shell.
Definition: gshell.h:191
Generic Obara and Saika recursion object.
Definition: osrecur.h:37
void compute_pair_deriv2(const GaussianShell &, const GaussianShell &)
Definition: libmints/kinetic.cc:302
ObaraSaikaTwoCenterRecursion overlap_recur_
Obara and Saika recursion object to be used.
Definition: kinetic.h:58
int deriv() const
What order of derivative was requested?
Definition: onebody.h:130
bool has_deriv1()
Does the method provide first derivatives?
Definition: kinetic.h:73
void compute_pair(const GaussianShell &, const GaussianShell &)
Computes the kinetic integral between two gaussian shells.
Definition: libmints/kinetic.cc:75
KineticInt(std::vector< SphericalTransform > &, std::shared_ptr< BasisSet >, std::shared_ptr< BasisSet >, int deriv=0)
Constructor. Do not call directly, use an IntegralFactory.
Definition: libmints/kinetic.cc:41