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cints.h
1 //
2 // cints.h
3 //
4 // Copyright (C) 2001 Edward Valeev
5 //
6 // Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
7 // Maintainer: EV
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 CINTS/libint routines
29
30 #ifndef _chemistry_qc_cints_cints_h
31 #define _chemistry_qc_cints_cints_h
32
33 #include <chemistry/qc/basis/integral.h>
34
35 namespace sc {
36
37 class SphericalTransformCints;
38 class ISphericalTransformCints;
39
41 class IntegralCints : public Integral {
42 private:
43 int maxl_;
44 SphericalTransformCints ***st_;
45 ISphericalTransformCints ***ist_;
46
47 void free_transforms();
48 void initialize_transforms();
49
50 // Check if fully general contractions are present in any of the basis sets
51 void check_fullgencon() const;
52
53 public:
54 IntegralCints(const Ref<GaussianBasisSet> &b1=0,
55 const Ref<GaussianBasisSet> &b2=0,
56 const Ref<GaussianBasisSet> &b3=0,
57 const Ref<GaussianBasisSet> &b4=0);
58 IntegralCints(StateIn&);
59 IntegralCints(const Ref<KeyVal>&);
60 ~IntegralCints();
61
62 void save_data_state(StateOut&);
63
64 Integral* clone();
65
66 size_t storage_required_eri(const Ref<GaussianBasisSet> &b1,
67 const Ref<GaussianBasisSet> &b2 = 0,
68 const Ref<GaussianBasisSet> &b3 = 0,
69 const Ref<GaussianBasisSet> &b4 = 0);
70 size_t storage_required_grt(const Ref<GaussianBasisSet> &b1,
71 const Ref<GaussianBasisSet> &b2 = 0,
72 const Ref<GaussianBasisSet> &b3 = 0,
73 const Ref<GaussianBasisSet> &b4 = 0);
74
75 CartesianIter * new_cartesian_iter(int);
76 RedundantCartesianIter * new_redundant_cartesian_iter(int);
77 RedundantCartesianSubIter * new_redundant_cartesian_sub_iter(int);
78 SphericalTransformIter * new_spherical_transform_iter(int l,
79 int inv=0,
80 int subl=-1);
81 const SphericalTransform * spherical_transform(int l,
82 int inv=0, int subl=-1);
83
84 Ref<OneBodyInt> overlap();
85
86 Ref<OneBodyInt> kinetic();
87
88 Ref<OneBodyInt> point_charge(const Ref<PointChargeData>& =0);
89
90 Ref<OneBodyInt> nuclear();
91
92 Ref<OneBodyInt> hcore();
93
94 Ref<OneBodyInt> efield_dot_vector(const Ref<EfieldDotVectorData>& =0);
95
96 Ref<OneBodyInt> dipole(const Ref<DipoleData>& =0);
97
98 Ref<OneBodyInt> quadrupole(const Ref<DipoleData>& =0);
99
100 Ref<OneBodyDerivInt> overlap_deriv();
101
102 Ref<OneBodyDerivInt> kinetic_deriv();
103
104 Ref<OneBodyDerivInt> nuclear_deriv();
105
106 Ref<OneBodyDerivInt> hcore_deriv();
107
108 Ref<TwoBodyInt> electron_repulsion();
109
110 Ref<TwoBodyInt> grt();
111
112 Ref<TwoBodyDerivInt> electron_repulsion_deriv();
113
114 void set_basis(const Ref<GaussianBasisSet> &b1,
115 const Ref<GaussianBasisSet> &b2 = 0,
116 const Ref<GaussianBasisSet> &b3 = 0,
117 const Ref<GaussianBasisSet> &b4 = 0);
118 };
119
120 }
121
122 #endif
123
124 // Local Variables:
125 // mode: c++
126 // c-file-style: "CLJ"
127 // End: