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tbintcints.h
1 //
2 // tbint.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 #ifndef _chemistry_qc_cints_tbint_h
29 #define _chemistry_qc_cints_tbint_h
30
31 #include <chemistry/qc/basis/tbint.h>
32 #include <chemistry/qc/cints/int2e.h>
33
34 namespace sc {
35
36 // Types of available 2-electron integral evaluators
37 typedef enum {erieval = 0, grteval = 1, greval = 2} tbinteval;
38
40 class TwoBodyIntCints : public TwoBodyInt {
41 protected:
42 Ref<Int2eCints> int2ecints_;
43
44 public:
45 TwoBodyIntCints(Integral*integral,
46 const Ref<GaussianBasisSet>&b1,
47 const Ref<GaussianBasisSet>&b2,
48 const Ref<GaussianBasisSet>&b3,
49 const Ref<GaussianBasisSet>&b4,
50 size_t storage, tbinteval int2etype);
51 ~TwoBodyIntCints();
52
53 int log2_shell_bound(int,int,int,int);
54 void compute_shell(int,int,int,int);
55
56 size_t used_storage() const { return int2ecints_->storage_used(); }
57 void set_integral_storage(size_t storage);
58
59 const double *buffer(tbint_type te_type) const {
60 return int2ecints_->buffer(te_type);
61 }
62 };
63
66 class TwoBodyDerivIntCints : public TwoBodyDerivInt {
67 protected:
68 Ref<Int2eCints> int2ecints_;
69
70 public:
71 TwoBodyDerivIntCints(Integral*integral,
72 const Ref<GaussianBasisSet>&b1,
73 const Ref<GaussianBasisSet>&b2,
74 const Ref<GaussianBasisSet>&b3,
75 const Ref<GaussianBasisSet>&b4,
76 size_t storage, tbinteval int2etype);
77 ~TwoBodyDerivIntCints();
78
79 int log2_shell_bound(int,int,int,int);
80 void compute_shell(int,int,int,int,DerivCenters&);
81
82 size_t used_storage() const { return int2ecints_->storage_used(); }
83 };
84
85 }
86
87 #endif
88
89 // Local Variables:
90 // mode: c++
91 // c-file-style: "CLJ"
92 // End: