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eri.h
1 //
2 // eri.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_eri_h
33 #define _chemistry_qc_cints_eri_h
34
35 #include <limits.h>
36
37 #include <util/ref/ref.h>
38 #include <chemistry/qc/basis/basis.h>
39 #include <chemistry/qc/cints/shellpairs.h>
40 #include <chemistry/qc/intv3/fjt.h>
41 #include <chemistry/qc/cints/int2e.h>
42 extern "C" {
43 #include <libint/libint.h>
44 }
45
46 namespace sc {
47
48 class Integral;
49
51 class EriCints: public Int2eCints {
52 private:
53
54 // Storage for target integrals
55 double *target_ints_buffer_;
56
57 /*--- Intermediate scratch arrays (may be used in new[] and delete[]) ---*/
58 double *cart_ints_; // cartesian integrals, in by-contraction-quartet order
59 double *sphharm_ints_; // transformed integrals, in by-contraction-quartet order
60 double *perm_ints_; // redundant target integrals in shell quartet order, shells permuted
61
62 /*--- Pointers to scratch arrays (never used in new[] and delete[]) ---*/
63 double *prim_ints_; // this points to the appropriate location for raw integrals
64 double *contr_quartets_;
65 double *shell_quartet_;
66
67 /*--- Precomputed data ---*/
68 Ref<ShellPairsCints> shell_pairs12_;
69 Ref<ShellPairsCints> shell_pairs34_;
70
71 /*--- Internally used "interfaces" ---*/
72 struct {
73 int p12, p34, p13p24; // flags indicating if functions were permuted
74 ShellPairCints *shell_pair12, *shell_pair34; // Shell pairs corresponding to the original
75 // (before permutation) order of shell
76 int *op1, *op2, *op3, *op4; // pointers to the primitive indices in the original order
78 double A[3], B[3], C[3], D[3];
79 double AB2, CD2;
80 int gc1, gc2, gc3, gc4;
81 int p1, p2, p3, p4;
82 int am;
83 } quartet_info_;
84 void eri_quartet_data_(prim_data *Data, double scale);
85 /*--- Compute engines ---*/
86 Libint_t Libint_;
87 Ref<FJT> Fm_Eval_;
88
89 public:
90 EriCints(Integral *,
91 const Ref<GaussianBasisSet>&,
92 const Ref<GaussianBasisSet>&,
93 const Ref<GaussianBasisSet>&,
94 const Ref<GaussianBasisSet>&,
95 size_t storage);
96 ~EriCints();
97
98 double *buffer(TwoBodyInt::tbint_type te_type) const {
99 if (te_type == TwoBodyInt::eri) return target_ints_buffer_;
100 else return 0;
101 }
102
103 static size_t storage_required(const Ref<GaussianBasisSet>& b1,
104 const Ref<GaussianBasisSet>& b2 = 0,
105 const Ref<GaussianBasisSet>& b3 = 0,
106 const Ref<GaussianBasisSet>& b4 = 0);
107
108 // evaluate ERIs (Coulomb)
109 void compute_quartet(int*, int*, int*, int*);
110 };
111
112 #include <chemistry/qc/cints/eri_quartet_data.h>
113
114 /* LibintStaticInterface is an initializer class for the static part
115 of libint's interface (one per executable) */
116 class LibintStaticInterface {
117 bool ready;
118
119 public:
120 LibintStaticInterface() { init_libint_base(); ready = true; }
121 ~LibintStaticInterface() { ready = false; }
122 };
123
124 }
125
126 #endif
127
128 // Local Variables:
129 // mode: c++
130 // c-file-style: "CLJ"
131 // End: