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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
41 namespace sc {
42
43 class Integral;
44
48 class Int2eCints: public RefCount {
49 protected:
50 Integral *integral_;
51
52 Ref<GaussianBasisSet> bs1_;
53 Ref<GaussianBasisSet> bs2_;
54 Ref<GaussianBasisSet> bs3_;
55 Ref<GaussianBasisSet> bs4_;
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:
103 Int2eCints(Integral *,
104 const Ref<GaussianBasisSet>&,
105 const Ref<GaussianBasisSet>&,
106 const Ref<GaussianBasisSet>&,
107 const Ref<GaussianBasisSet>&,
108 size_t storage);
109 ~Int2eCints();
110
112 void init_storage(size_t);
114 void done_storage();
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
133 Ref<GaussianBasisSet> basis()
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: