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intcca/int2e.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_int2e_h
33 #define _chemistry_qc_intcca_int2e_h
34
35 #include <sidl_cxx.hh>
36 #include <Chemistry_QC_GaussianBasis_IntegralEvaluatorFactory.hh>
37 #include <Chemistry_QC_GaussianBasis_IntegralEvaluator4.hh>
38 #include <Chemistry_QC_GaussianBasis_DerivCenters.hh>
39 #include <Chemistry_Chemistry_QC_GaussianBasis_DerivCenters.hh>
40 #include <MPQC_GaussianBasis_Molecular.hh>
41 #include <chemistry/qc/basis/integral.h>
42
43 using namespace std;
44 using namespace MPQC;
45 using namespace Chemistry;
46 using namespace Chemistry::QC::GaussianBasis;
47
48 namespace sc {
49
50 class Integral;
51
55 class Int2eCCA: public RefCount {
56
57 private:
58 IntegralEvaluatorFactory eval_factory_;
59 Ref<GaussianBasisSet> bs1_;
60 Ref<GaussianBasisSet> bs2_;
61 Ref<GaussianBasisSet> bs3_;
62 Ref<GaussianBasisSet> bs4_;
63 GaussianBasis_Molecular cca_bs1_;
64 GaussianBasis_Molecular cca_bs2_;
65 GaussianBasis_Molecular cca_bs3_;
66 GaussianBasis_Molecular cca_bs4_;
67 sidl::array<double> sidl_buffer_;
68 double *buffer_;
69 bool use_opaque_;
70 void copy_buffer(int);
71 IntegralEvaluator4 erep_;
72 IntegralEvaluator4 erep_1der_;
73 IntegralEvaluator4 *erep_ptr_;
74 IntegralEvaluator4 *erep_1der_ptr_;
75 Chemistry_QC_GaussianBasis_DerivCenters cca_dc_;
76 int redundant_;
77 void remove_redundant(int,int,int,int);
78
79 protected:
80 Integral *integral_;
81
82 public:
83 Int2eCCA(Integral *integral,
84 const Ref<GaussianBasisSet>&b1,
85 const Ref<GaussianBasisSet>&b2,
86 const Ref<GaussianBasisSet>&b3,
87 const Ref<GaussianBasisSet>&b4,
88 int order, size_t storage, IntegralEvaluatorFactory,
89 bool, string );
90 ~Int2eCCA() {};
91 double *buffer() { return buffer_; }
92 void compute_erep( int is, int js, int ks, int ls );
93 void compute_erep_1der( int is, int js, int ks, int ls,
94 Chemistry::QC::GaussianBasis::DerivCenters &dc);
95 int redundant() const { return redundant_; }
96 void set_redundant(int i) { redundant_ = i; }
97
98 };
99
100 }
101
102 #endif
103
104 // Local Variables:
105 // mode: c++
106 // End: