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
34namespace sc {
35
37class 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
59class 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
80class 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
100class 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:
DerivCenters keeps track the centers that derivatives are taken with respect to.
Definition dercent.h:41
The Integral abstract class acts as a factory to provide objects that compute one and two electron in...
Definition integral.h:58
A template class that maintains references counts.
Definition ref.h:332
void compute_shell(int, int, int, int, DerivCenters &)
Given for shell indices, this will cause the integral buffer to be filled in.
int log2_shell_bound(int, int, int, int)
Return log base 2 of the maximum magnitude of any integral in a shell block.
void set_integral_storage(size_t storage)
This storage is used to cache computed integrals.
int log2_shell_bound(int, int, int, int)
Return log base 2 of the maximum magnitude of any integral in a shell block obtained from compute_she...
void compute_shell(int, int, int, int)
Given four shell indices, integrals will be computed and placed in the buffer.
Integral * integral() const
Return the integral factory that was used to create this object.
Definition tbint.h:141
void compute_shell(int, int, int)
Given three shell indices, integrals will be computed and placed in the buffer.
int log2_shell_bound(int, int, int)
Return log base 2 of the maximum magnitude of any integral in a shell block obtained from compute_she...
void set_integral_storage(size_t storage)
This storage is used to cache computed integrals.
Integral * integral() const
Return the integral factory that was used to create this object.
Definition tbint.h:234
void set_integral_storage(size_t storage)
This storage is used to cache computed integrals.
void compute_shell(int, int)
Given four shell indices, integrals will be computed and placed in the buffer.
int log2_shell_bound(int, int)
Return log base 2 of the maximum magnitude of any integral in a shell block obtained from compute_she...
Integral * integral() const
Return the integral factory that was used to create this object.
Definition tbint.h:320

Generated at Thu Jul 18 2024 00:00:00 for MPQC 2.3.1 using the documentation package Doxygen 1.13.1.