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tbintv3.h
1 //
2 // tbintv3.h
3 //
4 // Copyright (C) 1996 Limit Point Systems, Inc.
5 //
6 // Author: Curtis Janssen <cljanss@limitpt.com>
7 // Maintainer: LPS
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_intv3_tbintv3_h
29 #define _chemistry_qc_intv3_tbintv3_h
30
31 #include <chemistry/qc/basis/tbint.h>
32 #include <chemistry/qc/intv3/int2e.h>
33
34 namespace sc {
35
37 class TwoBodyIntV3 : public TwoBodyInt {
38 protected:
39 Ref<Int2eV3> int2ev3_;
40
41 public:
42 TwoBodyIntV3(Integral*integral,
43 const Ref<GaussianBasisSet>&b1,
44 const Ref<GaussianBasisSet>&b2,
45 const Ref<GaussianBasisSet>&b3,
46 const Ref<GaussianBasisSet>&b4,
47 size_t storage);
48 ~TwoBodyIntV3();
49
50 int log2_shell_bound(int,int,int,int);
51 void compute_shell(int,int,int,int);
52
53 size_t storage_used() { return int2ev3_->storage_used(); }
54 void set_integral_storage(size_t storage);
55 };
56
59 class TwoBodyThreeCenterIntV3 : public TwoBodyThreeCenterInt {
60 protected:
61 Ref<Int2eV3> int2ev3_;
62
63 public:
64 TwoBodyThreeCenterIntV3(Integral*integral,
65 const Ref<GaussianBasisSet>&b1,
66 const Ref<GaussianBasisSet>&b2,
67 const Ref<GaussianBasisSet>&b3,
68 size_t storage);
69 ~TwoBodyThreeCenterIntV3();
70
71 int log2_shell_bound(int,int,int);
72 void compute_shell(int,int,int);
73
74 size_t storage_used() { return int2ev3_->storage_used(); }
75 void set_integral_storage(size_t storage);
76 };
77
80 class TwoBodyTwoCenterIntV3 : public TwoBodyTwoCenterInt {
81 protected:
82 Ref<Int2eV3> int2ev3_;
83
84 public:
85 TwoBodyTwoCenterIntV3(Integral*integral,
86 const Ref<GaussianBasisSet>&b1,
87 const Ref<GaussianBasisSet>&b2,
88 size_t storage);
89 ~TwoBodyTwoCenterIntV3();
90
91 int log2_shell_bound(int,int);
92 void compute_shell(int,int);
93
94 size_t storage_used() { return int2ev3_->storage_used(); }
95 void set_integral_storage(size_t storage);
96 };
97
100 class TwoBodyDerivIntV3 : public TwoBodyDerivInt {
101 protected:
102 Ref<Int2eV3> int2ev3_;
103
104 public:
105 TwoBodyDerivIntV3(Integral*integral,
106 const Ref<GaussianBasisSet>&b1,
107 const Ref<GaussianBasisSet>&b2,
108 const Ref<GaussianBasisSet>&b3,
109 const Ref<GaussianBasisSet>&b4,
110 size_t storage);
111 ~TwoBodyDerivIntV3();
112
113 int log2_shell_bound(int,int,int,int);
114 void compute_shell(int,int,int,int,DerivCenters&);
115
116 size_t storage_used() { return int2ev3_->storage_used(); }
117 };
118
119 }
120
121 #endif
122
123 // Local Variables:
124 // mode: c++
125 // c-file-style: "CLJ"
126 // End: