MPQC 2.3.1

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intv3.h
1 //
2 // intv3.h
3 //
4 // Copyright (C) 1996 Limit Point Systems, Inc.
5 //
6 // Author: Curtis Janssen <cljanss@limitpt.com>
7 // Maintainer: LPS
8 //
9 // This file is part of the SC Toolkit.
10 //
11 // The SC Toolkit is free software; you can redistribute it and/or modify
12 // it under the terms of the GNU Library General Public License as published by
13 // the Free Software Foundation; either version 2, or (at your option)
14 // any later version.
15 //
16 // The SC Toolkit 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 Library General Public License for more details.
20 //
21 // You should have received a copy of the GNU Library General Public License
22 // along with the SC Toolkit; see the file COPYING.LIB. If not, write to
23 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
24 //
25 // The U.S. Government is granted a limited license as per AL 91-7.
26 //
27
28 // these provide integrals using the libintv2 routines
29
30 #ifndef _chemistry_qc_intv3_intv3_h
31 #define _chemistry_qc_intv3_intv3_h
32
33 #include <chemistry/qc/basis/integral.h>
34
35 namespace sc {
36
37 class SphericalTransformV3;
38 class ISphericalTransformV3;
39
41 class IntegralV3 : public Integral {
42 private:
43 int maxl_;
44 SphericalTransformV3 ***st_;
45 ISphericalTransformV3 ***ist_;
46
47 void free_transforms();
48 void initialize_transforms();
49 public:
50 IntegralV3(const Ref<GaussianBasisSet> &b1=0,
51 const Ref<GaussianBasisSet> &b2=0,
52 const Ref<GaussianBasisSet> &b3=0,
53 const Ref<GaussianBasisSet> &b4=0);
54 IntegralV3(StateIn&);
55 IntegralV3(const Ref<KeyVal>&);
56 ~IntegralV3();
57
58 void save_data_state(StateOut&);
59
60 Integral* clone();
61
62 CartesianIter * new_cartesian_iter(int);
63 RedundantCartesianIter * new_redundant_cartesian_iter(int);
64 RedundantCartesianSubIter * new_redundant_cartesian_sub_iter(int);
65 SphericalTransformIter * new_spherical_transform_iter(int l,
66 int inv=0,
67 int subl=-1);
68 const SphericalTransform * spherical_transform(int l,
69 int inv=0, int subl=-1);
70
71 Ref<OneBodyInt> overlap();
72
73 Ref<OneBodyInt> kinetic();
74
75 Ref<OneBodyInt> point_charge(const Ref<PointChargeData>& =0);
76
77 Ref<OneBodyOneCenterInt> point_charge1(const Ref<PointChargeData>&);
78
79 Ref<OneBodyInt> nuclear();
80
81 Ref<OneBodyInt> hcore();
82
83 Ref<OneBodyInt> efield_dot_vector(const Ref<EfieldDotVectorData>& =0);
84
85 Ref<OneBodyInt> dipole(const Ref<DipoleData>& =0);
86
87 Ref<OneBodyInt> quadrupole(const Ref<DipoleData>& =0);
88
89 Ref<OneBodyDerivInt> overlap_deriv();
90
91 Ref<OneBodyDerivInt> kinetic_deriv();
92
93 Ref<OneBodyDerivInt> nuclear_deriv();
94
95 Ref<OneBodyDerivInt> hcore_deriv();
96
97 Ref<TwoBodyInt> electron_repulsion();
98
99 Ref<TwoBodyTwoCenterInt> electron_repulsion2();
100
101 Ref<TwoBodyThreeCenterInt> electron_repulsion3();
102
103 Ref<TwoBodyDerivInt> electron_repulsion_deriv();
104
105 void set_basis(const Ref<GaussianBasisSet> &b1,
106 const Ref<GaussianBasisSet> &b2 = 0,
107 const Ref<GaussianBasisSet> &b3 = 0,
108 const Ref<GaussianBasisSet> &b4 = 0);
109 };
110
111 }
112
113 #endif
114
115 // Local Variables:
116 // mode: c++
117 // c-file-style: "CLJ"
118 // End: