MPQC  2.3.1
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:
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 
60  protected:
61  Ref<Int2eV3> int2ev3_;
62 
63  public:
65  const Ref<GaussianBasisSet>&b1,
66  const Ref<GaussianBasisSet>&b2,
67  const Ref<GaussianBasisSet>&b3,
68  size_t storage);
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 
81  protected:
82  Ref<Int2eV3> int2ev3_;
83 
84  public:
86  const Ref<GaussianBasisSet>&b1,
87  const Ref<GaussianBasisSet>&b2,
88  size_t storage);
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 
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);
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:

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