MPQC 2.3.1
cints/int2e.h
1//
2// int2e.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#ifdef __GNUG__
29#pragma interface
30#endif
31
32#ifndef _chemistry_qc_cints_int2e_h
33#define _chemistry_qc_cints_int2e_h
34
35#include <limits.h>
36
37#include <util/ref/ref.h>
38#include <chemistry/qc/basis/basis.h>
39#include <chemistry/qc/basis/tbint.h>
40
41namespace sc {
42
43class Integral;
44
48class Int2eCints: public RefCount {
49 protected:
50 Integral *integral_;
51
56
57 Ref<MessageGrp> grp_;
58
59 GaussianShell *int_shell1_;
60 GaussianShell *int_shell2_;
61 GaussianShell *int_shell3_;
62 GaussianShell *int_shell4_;
63
64 // Whether shells can be permuted
65 int permute_;
66 // Whether redundant integrals are needed or only unique ones
67 int redundant_;
68
69 /*--- Storage related stuff ---*/
70 // Available storage
71 size_t storage_;
72 // Storage currently used
73 size_t storage_used_;
74 // Checks if too much storage is used
75 void check_storage_() const;
76 // Reports minimum "significant" storage needed to initialize the Int2e base
77 static size_t storage_required_(const Ref<GaussianBasisSet>& b1,
78 const Ref<GaussianBasisSet>& b2 = 0,
79 const Ref<GaussianBasisSet>& b3 = 0,
80 const Ref<GaussianBasisSet>& b4 = 0);
81
82 /*--- Scratch ---*/
83 double *tformbuf_; // stores one partially transformed contraction quartet
84
85 /*--- helper functions ---*/
86 // cart.->sph.harm. transform functions
87 void transform_contrquartets_(double *,double *);
88 // sort from by-contraction-quartet to shell-quartet order
89 void sort_contrquartets_to_shellquartet_(double *,double *);
90 // permute perm_ints_ into target_int_buf_
91 void permute_target_(double *, double *, int, int, int);
92 void permute_1234_to_1243_(double *, double *);
93 void permute_1234_to_2134_(double *, double *);
94 void permute_1234_to_2143_(double *, double *);
95 void permute_1234_to_3412_(double *, double *);
96 void permute_1234_to_3421_(double *, double *);
97 void permute_1234_to_4312_(double *, double *);
98 void permute_1234_to_4321_(double *, double *);
99 // retrieve nonredundant integrals
100 void get_nonredundant_ints_(double *, double *, int, int, int);
101
102 public:
108 size_t storage);
109 ~Int2eCints();
110
112 void init_storage(size_t);
116 size_t storage_used() const { return storage_used_; }
117
119 int redundant() const { return redundant_; }
121 void set_redundant(int flag) { redundant_ = flag; }
122
124 int permute() const { return permute_; }
126 void set_permute(int flag) { permute_ = flag; }
127
129 virtual void compute_quartet(int *, int*, int*, int*) =0;
131 virtual double *buffer(TwoBodyInt::tbint_type = TwoBodyInt::eri) const =0;
132
134 {
135 if (bs1_==bs2_ && bs1_ == bs3_ && bs1_ == bs4_) return bs1_;
136 return 0;
137 }
138 Ref<GaussianBasisSet> basis1() { return bs1_; }
139 Ref<GaussianBasisSet> basis2() { return bs2_; }
140 Ref<GaussianBasisSet> basis3() { return bs3_; }
141 Ref<GaussianBasisSet> basis4() { return bs4_; }
142
143};
144
145}
146
147#endif
148
149// Local Variables:
150// mode: c++
151// c-file-style: "CLJ"
152// End:
A Gaussian orbital shell.
Definition gaussshell.h:48
Int2eCints is an interface to various specializations of two-electron integral evaluators implemented...
Definition cints/int2e.h:48
void set_redundant(int flag)
Set redundant flag.
Definition cints/int2e.h:121
void init_storage(size_t)
Sets storage limit and starts storage tracking.
void set_permute(int flag)
Set shell permutation flag.
Definition cints/int2e.h:126
size_t storage_used() const
Reports how much storage is actually used at a given time.
Definition cints/int2e.h:116
void done_storage()
Finishes storage tracking.
int permute() const
Whether shells can be permuted.
Definition cints/int2e.h:124
virtual double * buffer(TwoBodyInt::tbint_type=TwoBodyInt::eri) const =0
Returns the location of the buffer with target integrals.
virtual void compute_quartet(int *, int *, int *, int *)=0
Evaluate the target quartet of integrals.
int redundant() const
Whether redundant integrals are returned.
Definition cints/int2e.h:119
The Integral abstract class acts as a factory to provide objects that compute one and two electron in...
Definition integral.h:58
The base class for all reference counted objects.
Definition ref.h:194
A template class that maintains references counts.
Definition ref.h:332
tbint_type
Types of two-body integrals that TwoBodyInt understands: eri stands for electron repulsion integral,...
Definition tbint.h:111

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