MPQC  2.3.1
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:
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) */
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:
sc::GRTCints
GRTCints is a specialization of Int2eCints that computes two-electron integrals specific to linear R1...
Definition: grt.h:49
sc::ShellPairCints
ShellPairCints provides all primitive pair data for a given shell pair.
Definition: shellpairs.h:44
sc::Ref
A template class that maintains references counts.
Definition: ref.h:332
sc::GRTCints::compute_quartet
void compute_quartet(int *, int *, int *, int *)
Evaluate the target quartet of integrals.
sc::Int2eCints
Int2eCints is an interface to various specializations of two-electron integral evaluators implemented...
Definition: cints/int2e.h:48
sc::Integral
The Integral abstract class acts as a factory to provide objects that compute one and two electron in...
Definition: integral.h:58
sc::TwoBodyInt::tbint_type
tbint_type
Types of two-body integrals that TwoBodyInt understands: eri stands for electron repulsion integral,...
Definition: tbint.h:111
sc::GRTCints::buffer
double * buffer(TwoBodyInt::tbint_type te_type) const
Returns the location of the buffer with target integrals.
Definition: grt.h:99
sc::Libr12StaticInterface
Definition: grt.h:122

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