MPQC 2.3.1
tbintcca.h
1//
2// tbintcca.h
3//
4// Copyright (C) 2004, Sandia National Laboratories
5//
6// Author: Joe Kenny <jpkenny@sandia.gov>
7// Maintainer: Joe Kenny
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_tbintcca_h
33#define _chemistry_qc_intcca_tbintcca_h
34
35#include <chemistry/qc/basis/tbint.h>
36#include <chemistry/qc/intcca/int2e.h>
37#include <Chemistry_QC_GaussianBasis_IntegralEvaluatorFactory.hh>
38
39using namespace std;
40using namespace Chemistry::QC::GaussianBasis;
41
42namespace sc {
43
45class TwoBodyIntCCA : public TwoBodyInt {
46 protected:
47 Ref<Int2eCCA> int2ecca_;
48
49 public:
51 const Ref<GaussianBasisSet>&b1,
52 const Ref<GaussianBasisSet>&b2,
53 const Ref<GaussianBasisSet>&b3,
54 const Ref<GaussianBasisSet>&b4,
55 size_t storage, IntegralEvaluatorFactory,
56 bool, string );
57 ~TwoBodyIntCCA() {};
58
59 int log2_shell_bound(int,int,int,int);
60 void compute_shell(int,int,int,int);
61
62 size_t storage_used();
63 void set_integral_storage(size_t storage);
64 int redundant() const { return int2ecca_->redundant(); }
65 void set_redundant(int i) { int2ecca_->set_redundant(i); }
66};
67
71 protected:
72 Ref<Int2eCCA> int2ecca_;
73
74 public:
76 const Ref<GaussianBasisSet>&b1,
77 const Ref<GaussianBasisSet>&b2,
78 const Ref<GaussianBasisSet>&b3,
79 const Ref<GaussianBasisSet>&b4,
80 size_t storage, IntegralEvaluatorFactory, bool, string);
82
83 int log2_shell_bound(int,int,int,int);
84 void compute_shell(int,int,int,int,DerivCenters&);
85
86 size_t storage_used();
87 void set_integral_storage(size_t storage);
88 int redundant() const { return int2ecca_->redundant(); }
89 void set_redundant(int i) { int2ecca_->set_redundant(i); }
90};
91
92}
93
94#endif
95
96// Local Variables:
97// mode: c++
98// c-file-style: "CLJ"
99// 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
This implements two body derivative integrals through the CCA interface.
Definition tbintcca.h:70
int log2_shell_bound(int, int, int, int)
Return log base 2 of the maximum magnitude of any integral in a shell block.
void compute_shell(int, int, int, int, DerivCenters &)
Given for shell indices, this will cause the integral buffer to be filled in.
This is an abstract base type for classes that compute integrals involving two electrons.
Definition tbint.h:422
This implements two body integrals through the CCA interface.
Definition tbintcca.h:45
void set_redundant(int i)
See redundant().
Definition tbintcca.h:65
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 set_integral_storage(size_t storage)
This storage is used to cache computed integrals.
void compute_shell(int, int, int, int)
Given four shell indices, integrals will be computed and placed in the buffer.
int redundant() const
If redundant is true, then keep redundant integrals in the buffer.
Definition tbintcca.h:64
This is an abstract base type for classes that compute integrals involving two electrons.
Definition tbint.h:49

Generated at Thu Jan 25 2024 00:00:00 for MPQC 2.3.1 using the documentation package Doxygen 1.11.0.