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intcca/int1e.h
1 //
2 // int1e.h
3 //
4 // Copyright (C) 2004 Sandia National Laboratories.
5 //
6 // Author: Joseph Kenny <jpkenny@sandia.gov>
7 // Maintainer: JPK
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 #ifdef __GNUG__
29 #pragma interface
30 #endif
31
32 #ifndef _chemistry_qc_intcca_int1e_h
33 #define _chemistry_qc_intcca_int1e_h
34
35 #include <sidl_cxx.hh>
36 #include <Chemistry_QC_GaussianBasis_IntegralEvaluatorFactory.hh>
37 #include <Chemistry_QC_GaussianBasis_IntegralEvaluator2.hh>
38 #include <Chemistry_QC_GaussianBasis_Molecular.hh>
39 #include <Chemistry_Chemistry_QC_GaussianBasis_DerivCenters.hh>
40 #include <Chemistry_Chemistry_QC_GaussianBasis_DerivCenters.hh>
41 #include <MPQC_GaussianBasis_Molecular.hh>
42 #include <chemistry/qc/basis/integral.h>
43
44 using namespace std;
45 using namespace Chemistry;
46 using namespace Chemistry::QC::GaussianBasis;
47 using namespace MPQC;
48 namespace sc {
49
50 class Integral;
51
55 class Int1eCCA: public RefCount {
56
57 private:
58 IntegralEvaluatorFactory eval_factory_;
59 Ref<GaussianBasisSet> bs1_;
60 Ref<GaussianBasisSet> bs2_;
61 GaussianBasis_Molecular cca_bs1_;
62 GaussianBasis_Molecular cca_bs2_;
63 sidl::array<double> sidl_buffer_;
64 double *buff_;
65 bool use_opaque_;
66 void copy_buffer();
67 IntegralEvaluator2 overlap_;
68 IntegralEvaluator2 overlap_1der_;
69 IntegralEvaluator2 kinetic_;
70 IntegralEvaluator2 kinetic_1der_;
71 IntegralEvaluator2 nuclear_;
72 IntegralEvaluator2 nuclear_1der_;
73 IntegralEvaluator2 hcore_;
74 IntegralEvaluator2 hcore_1der_;
75 IntegralEvaluator2 *overlap_ptr_;
76 IntegralEvaluator2 *overlap_1der_ptr_;
77 IntegralEvaluator2 *kinetic_ptr_;
78 IntegralEvaluator2 *kinetic_1der_ptr_;
79 IntegralEvaluator2 *nuclear_ptr_;
80 IntegralEvaluator2 *nuclear_1der_ptr_;
81 IntegralEvaluator2 *hcore_ptr_;
82 IntegralEvaluator2 *hcore_1der_ptr_;
83 Chemistry_QC_GaussianBasis_DerivCenters cca_dc_;
84
85 protected:
86 Integral *integral_;
87
88 public:
89 Int1eCCA(Integral *integral,
90 const Ref<GaussianBasisSet>&b1,
91 const Ref<GaussianBasisSet>&b2,
92 int order, IntegralEvaluatorFactory, std::string, bool);
93 ~Int1eCCA();
94
95 double *buffer() { return buff_; }
96 void overlap(int ish, int jsh);
97 void overlap_1der(int ish, int jsh,
98 Chemistry_QC_GaussianBasis_DerivCenters &dc);
99 void kinetic(int ish, int jsh);
100 void kinetic_1der(int ish, int jsh,
101 Chemistry_QC_GaussianBasis_DerivCenters &dc);
102 void nuclear(int ish, int jsh);
103 void nuclear_1der(int ish, int jsh,
104 Chemistry_QC_GaussianBasis_DerivCenters &dc);
105 void hcore(int ish, int jsh);
106 void hcore_1der(int ish, int jsh,
107 Chemistry_QC_GaussianBasis_DerivCenters &dc);
108 };
109
110 }
111
112 #endif
113
114 // Local Variables:
115 // mode: c++
116 // End: