MPQC 3.0.0-alpha
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int1e.h
1//
2// int1e.h
3//
4// Copyright (C) 1996 Limit Point Systems, Inc.
5//
6// Author: Curtis Janssen <cljanss@limitpt.com>
7// Maintainer: LPS
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#ifndef _chemistry_qc_int1e_h
29#define _chemistry_qc_int1e_h
30
31#include <util/ref/ref.h>
32#include <chemistry/qc/basis/basis.h>
33#include <chemistry/qc/basis/fjt.h>
34#include <chemistry/qc/intv3/array.h>
35
36namespace sc {
37
38class Integral;
39
43class Int1eV3: public RefCount {
44 protected:
45 Integral *integral_;
46
47 Ref<GaussianBasisSet> bs1_;
48 Ref<GaussianBasisSet> bs2_;
49 double *fjttable_;
50 Ref<FJT> fjt_;
51 int bs1_shell_offset_;
52 int bs2_shell_offset_;
53 int bs1_func_offset_;
54 int bs2_func_offset_;
55 int bs1_prim_offset_;
56 int bs2_prim_offset_;
57
58 // statics from comp_1e.c:
59 protected:
60 double oo2zeta_a;
61 double oo2zeta_b;
62 double sMus[3];
63 double sTs;
64 double xi;
65 double A[3];
66 double B[3];
67 double C[3];
68 double ss;
69 double PmA[3];
70 double PmB[3];
71 double PmC[3];
72 double zeta;
73 double oo2zeta;
74 GaussianShell *gshell1, *gshell2;
75 int exponent_weighted;
76 int scale_shell_result;
77 double result_scale_factor;
78 int three_center;
79 Ref<GaussianBasisSet> third_centers;
80 int third_centernum;
81 int init_order;
82 double *buff;
83 double *cartesianbuffer;
84 double *cartesianbuffer_scratch;
85 int mu;
86 IntV3Arraydoublep3 inter;
87 IntV3Arraydoublep3 efield_inter;
88
89 protected:
90 void accum_shell_1der(
91 double *buff, int ish, int jsh,
92 Ref<GaussianBasisSet> dercs, int centernum,
93 double (Int1eV3::*)(int,int,int,int,int,int,int,int)
94 );
95 void accum_shell_block_1der(
96 double *buff, int ish, int jsh,
97 Ref<GaussianBasisSet> dercs, int centernum,
98 void (Int1eV3::*shell_block_function)
99 (int gc1, int a, int gc2, int b,
100 int gcsize2, int gcoff1, int gcoff2,
101 double coef, double *buffer)
102 );
103 double comp_shell_overlap(int gc1, int i1, int j1, int k1,
104 int gc2, int i2, int j2, int k2);
105 double comp_prim_overlap(int i1, int j1, int k1,
106 int i2, int j2, int k2);
107 double comp_shell_kinetic(int gc1, int i1, int j1, int k1,
108 int gc2, int i2, int j2, int k2);
109 double comp_prim_kinetic(int i1, int j1, int k1,
110 int i2, int j2, int k2);
111 double comp_shell_nuclear(int gc1, int i1, int j1, int k1,
112 int gc2, int i2, int j2, int k2);
113 void accum_shell_efield(double *buff, int ish, int jsh);
114 void accum_shell_block_efield(double *buff, int ish, int jsh);
115 double comp_prim_nuclear(int i1, int j1, int k1,
116 int i2, int j2, int k2, int m);
117 void comp_shell_efield(double *efield,
118 int gc1, int i1, int j1, int k1,
119 int gc2, int i2, int j2, int k2);
120 void comp_shell_block_efield(int gc1, int a, int gc2, int b,
121 int gcsize2, int gcoff1, int gcoff2,
122 double coef, double *buffer);
123 double comp_prim_efield(int xyz, int i1, int j1, int k1,
124 int i2, int j2, int k2, int m);
125 void comp_shell_dipole(double* dipole,
126 int gc1, int i1, int j1, int k1,
127 int gc2, int i2, int j2, int k2);
128 double comp_prim_dipole(int axis,
129 int i1, int j1, int k1,
130 int i2, int j2, int k2);
131 void comp_shell_block_nuclear(int gc1, int a, int gc2, int b,
132 int gcsize2, int gcoff1, int gcoff2,
133 double coef, double *buffer);
134 void comp_shell_block_p_dot_nuclear_p(int gc1, int a, int gc2, int b,
135 int gcsize2, int gcoff1, int gcoff2,
136 double coef, double *buffer);
137 void comp_prim_block_nuclear(int a, int b);
138 void comp_prim_block_nuclear_build_a(int a, int b, int m);
139 void comp_prim_block_nuclear_build_b(int b, int m);
140 void comp_prim_block_efield(int a, int b);
141 void comp_prim_block_efield_build_a(int a, int b, int m);
142 void comp_prim_block_efield_build_b(int b, int m);
143 // routines from comp_1e:
144 protected:
145 void int_accum_shell_overlap_1der(int ish, int jsh,
146 Ref<GaussianBasisSet> dercs,
147 int centernum);
148 void int_done_1e();
149 void int_initialize_1e(int flags, int order);
150#if 0
151 double int_prim_overlap(shell_t *pshell1, shell_t *pshell2,
152 double *pA, double *pB,
153 int prim1, int prim2,
154 int i1, int j1, int k1,
155 int i2, int j2, int k2);
156#endif
157 void int_accum_shell_kinetic(int ish, int jsh);
158 void int_accum_shell_kinetic_1der(int ish, int jsh,
159 Ref<GaussianBasisSet> dercs,
160 int centernum);
161 void int_accum_shell_nuclear_1der(int ish, int jsh,
162 Ref<GaussianBasisSet> dercs,
163 int centernum);
164 void int_accum_shell_nuclear_hfc_1der(int ish, int jsh,
165 Ref<GaussianBasisSet> dercs,
166 int centernum);
167 void int_accum_shell_nuclear_hf_1der(int ish, int jsh,
168 Ref<GaussianBasisSet> dercs,
169 int centernum);
170 void int_accum_shell_nuclear_nonhf_1der(int ish, int jsh,
171 Ref<GaussianBasisSet> dercs,
172 int centernum);
173 void int_accum_shell_efield(int ish, int jsh,
174 double *position);
175 void int_accum_shell_point_charge(int ish, int jsh,
176 int ncharge, const double* charge,
177 const double*const* position);
178 void int_shell_nuclear_hf_1der(int ish, int jsh,
179 Ref<GaussianBasisSet> dercs,
180 int centernum);
181 void int_shell_nuclear_nonhf_1der(int ish, int jsh,
182 Ref<GaussianBasisSet> dercs,
183 int centernum);
184 void int_accum_shell_dipole(int ish, int jsh,
185 double *com);
186
187 // from offsets.cc
188 protected:
189 void int_initialize_offsets1();
190 void int_done_offsets1();
191
192 // from tformv3.cc
193 protected:
194 double *source;
195 int nsourcemax;
196 // transform implementation functions:
197 void transform_init();
198 void transform_done();
199 void source_space(int nsource);
200 void copy_to_source(double *integrals, int nsource);
201 void do_transform_1e(Integral *integ,
202 double *integrals,
203 GaussianShell *sh1, GaussianShell *sh2,
204 int chunk);
205 void transform_1e(Integral *integ,
206 double *integrals, double *target,
207 GaussianShell *sh1, GaussianShell *sh2, int chunk);
208 void accum_transform_1e(Integral *integ,
209 double *integrals, double *target,
210 GaussianShell *sh1, GaussianShell *sh2, int chunk);
211
212 // functions for general use outside of tformv3.cc:
213 void transform_1e(Integral*integ,
214 double *integrals, double *target,
215 GaussianShell *sh1, GaussianShell *sh2);
216 void accum_transform_1e(Integral*integ,
217 double *integrals, double *target,
218 GaussianShell *sh1, GaussianShell *sh2);
219 void transform_1e_xyz(Integral*integ,
220 double *integrals, double *target,
221 GaussianShell *sh1, GaussianShell *sh2);
222 void accum_transform_1e_xyz(Integral*integ,
223 double *integrals, double *target,
224 GaussianShell *sh1, GaussianShell *sh2);
225
226 public:
227 Int1eV3(Integral *,
228 const Ref<GaussianBasisSet>&,
229 const Ref<GaussianBasisSet>&,
230 int order);
231 ~Int1eV3();
232
233 double *buffer() { return buff; }
234 Ref<GaussianBasisSet> basis() { if (bs1_==bs2_) return bs1_; return 0; }
235 Ref<GaussianBasisSet> basis1() { return bs1_; }
236 Ref<GaussianBasisSet> basis2() { return bs2_; }
237
238 void kinetic(int ish, int jsh);
239 void nuclear_slow(int ish, int jsh);
240 void nuclear(int ish, int jsh);
241 void p_dot_nuclear_p(int ish, int jsh);
242 void overlap(int ish, int jsh);
243 void hcore(int ish, int jsh);
244 void efield(int ish, int jsh, const double position[3]);
245 void point_charge(int ish, int jsh,
246 int ncharge, const double* charge,
247 const double*const* position);
248 void dipole(int ish, int jsh,
249 const double *com);
250
251 void hcore_1der(int ish, int jsh,
252 int dercs, int centernum);
253 void kinetic_1der(int ish, int jsh,
254 int dercs, int centernum);
255 void nuclear_1der(int ish, int jsh,
256 int dercs, int centernum);
257 void overlap_1der(int ish, int jsh,
258 int dercs, int centernum);
259};
260
261}
262
263#endif
264
265// Local Variables:
266// mode: c++
267// c-file-style: "CLJ"
268// End:
sc::GaussianShell
A shell of Gaussian functions.
Definition gaussshell.h:57
sc::Int1eV3
Int1eV3 is a class wrapper for the one body part of the C language IntV3 library.
Definition int1e.h:43
sc::IntV3Arraydoublep3
Definition array.h:75
sc::Integral
The Integral abstract class acts as a factory to provide objects that compute one and two electron in...
Definition integral.h:111
sc::RefCount
The base class for all reference counted objects.
Definition ref.h:192
sc::Ref
A template class that maintains references counts.
Definition ref.h:361
sc
Contains all MPQC code up to version 3.
Definition mpqcin.h:14
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