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intcca.h
1 //
2 // intcca.h
3 //
4 // Copyright (C) 2004 Sandia National Laboratories
5 //
6 // Author: Joe Kenny <jpkenny@sandia.gov>
7 // Maintainer: Joe Kenny
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 #ifndef _chemistry_qc_intcca_intcca_h
29 #define _chemistry_qc_intcca_intcca_h
30
31 #include <gov_cca.hh>
32 #include <chemistry/qc/basis/integral.h>
33 #include <Chemistry_QC_GaussianBasis_IntegralEvaluatorFactory.hh>
34 #include <Chemistry_Chemistry_Molecule.hh>
35 #include <chemistry/molecule/molecule.h>
36 #include <chemistry/qc/basis/transform.h>
37 #include <chemistry/qc/basis/cartiter.h>
38
39 using namespace Chemistry::QC::GaussianBasis;
40
41 namespace sc {
42
44 class IntegralCCA : public Integral {
45 private:
46 int maxl_;
47 bool use_opaque_;
48 gov::cca::ComponentID fac_id_;
49 gov::cca::ConnectionID fac_con_;
50 Ref<Molecule> sc_molecule_;
51 Chemistry::Chemistry_Molecule molecule_;
52 std::string factory_type_;
53 std::string package_;
54
55 SphericalTransform ***st_;
56 ISphericalTransform ***ist_;
57
58 void free_transforms();
59 void initialize_transforms();
60 IntegralEvaluatorFactory eval_factory_;
61
62 public:
63
65 IntegralCCA(IntegralEvaluatorFactory eval_factory, bool use_opaque,
66 const Ref<GaussianBasisSet> &b1=0,
67 const Ref<GaussianBasisSet> &b2=0,
68 const Ref<GaussianBasisSet> &b3=0,
69 const Ref<GaussianBasisSet> &b4=0);
70
71 IntegralCCA(StateIn&);
72
92 IntegralCCA(const Ref<KeyVal>&);
93
94 ~IntegralCCA();
95
96 void save_data_state(StateOut&);
97
98 Integral* clone();
99
100 CartesianIter * new_cartesian_iter(int);
101 RedundantCartesianIter * new_redundant_cartesian_iter(int);
102 RedundantCartesianSubIter * new_redundant_cartesian_sub_iter(int);
103 SphericalTransformIter * new_spherical_transform_iter(int l,
104 int inv=0,
105 int subl=-1);
106 const SphericalTransform * spherical_transform(int l,
107 int inv=0, int subl=-1);
108
109 Ref<OneBodyInt> overlap();
110
111 Ref<OneBodyInt> kinetic();
112
113 Ref<OneBodyInt> point_charge(const Ref<PointChargeData>& =0);
114
115 Ref<OneBodyInt> nuclear();
116
117 Ref<OneBodyInt> hcore();
118
119 Ref<OneBodyInt> efield_dot_vector(const Ref<EfieldDotVectorData>& =0);
120
121 Ref<OneBodyInt> dipole(const Ref<DipoleData>& =0);
122
123 Ref<OneBodyInt> quadrupole(const Ref<DipoleData>& =0);
124
125 Ref<OneBodyDerivInt> overlap_deriv();
126
127 Ref<OneBodyDerivInt> kinetic_deriv();
128
129 Ref<OneBodyDerivInt> nuclear_deriv();
130
131 Ref<OneBodyDerivInt> hcore_deriv();
132
133 Ref<TwoBodyInt> electron_repulsion();
134
135 Ref<TwoBodyDerivInt> electron_repulsion_deriv();
136
137 void set_basis(const Ref<GaussianBasisSet> &b1,
138 const Ref<GaussianBasisSet> &b2 = 0,
139 const Ref<GaussianBasisSet> &b3 = 0,
140 const Ref<GaussianBasisSet> &b4 = 0);
141 };
142
143 }
144
145 #endif
146
147 // Local Variables:
148 // mode: c++
149 // c-file-style: "CLJ"
150 // End: