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grt.h
1 //
2 // grt.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_grt_h
33 #define _chemistry_qc_cints_grt_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 #include <libr12/libr12.h>
43
44 namespace sc {
45
46 class Integral;
47
49 class GRTCints: public Int2eCints {
50 private:
51 // Number of integral types produced
52 // static const int num_te_types_ = 4;
53 #define num_te_types_ 4
54
55 // Storage for target integrals
56 double *target_ints_buffer_[num_te_types_];
57
58 /*--- Intermediate scratch arrays (may be used in new[] and delete[]) ---*/
59 double *cart_ints_[num_te_types_]; // cartesian integrals, in by-contraction-quartet order
60 double *sphharm_ints_; // transformed integrals, in by-contraction-quartet order
61 double *perm_ints_; // redundant target integrals in shell quartet order, shells permuted
62
63 /*--- Pointers to scratch arrays (never used in new[] and delete[]) ---*/
64 double *prim_ints_[num_te_types_]; // this points to the appropriate location for raw integrals
65 double *contr_quartets_[num_te_types_];
66 double *shell_quartet_[num_te_types_];
67
68 /*--- Precomputed data ---*/
69 Ref<ShellPairsCints> shell_pairs12_;
70 Ref<ShellPairsCints> shell_pairs34_;
71
72 /*--- Internally used "interfaces" ---*/
73 struct {
74 int p12, p34, p13p24; // flags indicating if functions were permuted
75 ShellPairCints *shell_pair12, *shell_pair34; // Shell pairs corresponding to the original
76 // (before permutation) order of shell
77 int *op1, *op2, *op3, *op4; // pointers to the primitive indices in the original order
79 double A[3], B[3], C[3], D[3];
80 double AB2, CD2;
81 int gc1, gc2, gc3, gc4;
82 int p1, p2, p3, p4;
83 int am;
84 } quartet_info_;
85 void grt_quartet_data_(prim_data *Data, double scale);
86 /*--- Compute engines ---*/
87 Libr12_t Libr12_;
88 Ref<FJT> Fm_Eval_;
89
90 public:
91 GRTCints(Integral *,
92 const Ref<GaussianBasisSet>&,
93 const Ref<GaussianBasisSet>&,
94 const Ref<GaussianBasisSet>&,
95 const Ref<GaussianBasisSet>&,
96 size_t storage);
97 ~GRTCints();
98
99 double *buffer(TwoBodyInt::tbint_type te_type) const {
100 if (te_type == TwoBodyInt::eri ||
101 te_type == TwoBodyInt::r12 ||
102 te_type == TwoBodyInt::r12t1 ||
103 te_type == TwoBodyInt::r12t2)
104 return target_ints_buffer_[te_type];
105 else
106 return 0;
107 }
108
109 static size_t storage_required(const Ref<GaussianBasisSet>& b1,
110 const Ref<GaussianBasisSet>& b2 = 0,
111 const Ref<GaussianBasisSet>& b3 = 0,
112 const Ref<GaussianBasisSet>& b4 = 0);
113
114 // evaluate integrals
115 void compute_quartet(int*, int*, int*, int*);
116 };
117
118 #include <chemistry/qc/cints/grt_quartet_data.h>
119
120 /* Libr12StaticInterface is an initializer class for the static part
121 of libr12's interface (one per executable) */
122 class Libr12StaticInterface {
123 bool ready;
124
125 public:
126 Libr12StaticInterface() { init_libr12_base(); ready = true; }
127 ~Libr12StaticInterface() { ready = false; }
128 };
129
130 }
131
132 #endif
133
134 // Local Variables:
135 // mode: c++
136 // c-file-style: "CLJ"
137 // End: