MPQC  3.0.0-alpha
libint2_utils.h
1 //
2 // libint2_utils.h
3 //
4 // Copyright (C) 2001 Edward Valeev
5 //
6 // Author: Edward Valeev <evaleev@vt.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 #ifndef _chemistry_qc_libint2_libint2utils_h
29 #define _chemistry_qc_libint2_libint2utils_h
30 
31 namespace {
32  typedef Libint_t prim_data;
33  inline void assign_FjT(prim_data* Data, const int& jmax, const double* FjT, const double& scale) {
34  switch (jmax) {
35 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(28))
36  case 28:
37  Data->LIBINT_T_SS_EREP_SS(28)[0] = FjT[28] * scale;
38 #endif
39 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(27))
40  case 27:
41  Data->LIBINT_T_SS_EREP_SS(27)[0] = FjT[27] * scale;
42 #endif
43 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(26))
44  case 26:
45  Data->LIBINT_T_SS_EREP_SS(26)[0] = FjT[26] * scale;
46 #endif
47 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(25))
48  case 25:
49  Data->LIBINT_T_SS_EREP_SS(25)[0] = FjT[25] * scale;
50 #endif
51 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(24))
52  case 24:
53  Data->LIBINT_T_SS_EREP_SS(24)[0] = FjT[24] * scale;
54 #endif
55 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(23))
56  case 23:
57  Data->LIBINT_T_SS_EREP_SS(23)[0] = FjT[23] * scale;
58 #endif
59 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(22))
60  case 22:
61  Data->LIBINT_T_SS_EREP_SS(22)[0] = FjT[22] * scale;
62 #endif
63 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(21))
64  case 21:
65  Data->LIBINT_T_SS_EREP_SS(21)[0] = FjT[21] * scale;
66 #endif
67 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(20))
68  case 20:
69  Data->LIBINT_T_SS_EREP_SS(20)[0] = FjT[20] * scale;
70 #endif
71 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(19))
72  case 19:
73  Data->LIBINT_T_SS_EREP_SS(19)[0] = FjT[19] * scale;
74 #endif
75 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(18))
76  case 18:
77  Data->LIBINT_T_SS_EREP_SS(18)[0] = FjT[18] * scale;
78 #endif
79 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(17))
80  case 17:
81  Data->LIBINT_T_SS_EREP_SS(17)[0] = FjT[17] * scale;
82 #endif
83 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(16))
84  case 16:
85  Data->LIBINT_T_SS_EREP_SS(16)[0] = FjT[16] * scale;
86 #endif
87 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(15))
88  case 15:
89  Data->LIBINT_T_SS_EREP_SS(15)[0] = FjT[15] * scale;
90 #endif
91 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(14))
92  case 14:
93  Data->LIBINT_T_SS_EREP_SS(14)[0] = FjT[14] * scale;
94 #endif
95 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(13))
96  case 13:
97  Data->LIBINT_T_SS_EREP_SS(13)[0] = FjT[13] * scale;
98 #endif
99 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(12))
100  case 12:
101  Data->LIBINT_T_SS_EREP_SS(12)[0] = FjT[12] * scale;
102 #endif
103 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(11))
104  case 11:
105  Data->LIBINT_T_SS_EREP_SS(11)[0] = FjT[11] * scale;
106 #endif
107 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(10))
108  case 10:
109  Data->LIBINT_T_SS_EREP_SS(10)[0] = FjT[10] * scale;
110 #endif
111 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(9))
112  case 9:
113  Data->LIBINT_T_SS_EREP_SS(9)[0] = FjT[9] * scale;
114 #endif
115 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(8))
116  case 8:
117  Data->LIBINT_T_SS_EREP_SS(8)[0] = FjT[8] * scale;
118 #endif
119 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(7))
120  case 7:
121  Data->LIBINT_T_SS_EREP_SS(7)[0] = FjT[7] * scale;
122 #endif
123 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(6))
124  case 6:
125  Data->LIBINT_T_SS_EREP_SS(6)[0] = FjT[6] * scale;
126 #endif
127 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(5))
128  case 5:
129  Data->LIBINT_T_SS_EREP_SS(5)[0] = FjT[5] * scale;
130 #endif
131 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(4))
132  case 4:
133  Data->LIBINT_T_SS_EREP_SS(4)[0] = FjT[4] * scale;
134 #endif
135 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(3))
136  case 3:
137  Data->LIBINT_T_SS_EREP_SS(3)[0] = FjT[3] * scale;
138 #endif
139 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(2))
140  case 2:
141  Data->LIBINT_T_SS_EREP_SS(2)[0] = FjT[2] * scale;
142 #endif
143 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(1))
144  case 1:
145  Data->LIBINT_T_SS_EREP_SS(1)[0] = FjT[1] * scale;
146 #endif
147 #if LIBINT2_DEFINED(eri,LIBINT_T_SS_EREP_SS(0))
148  case 0:
149  Data->LIBINT_T_SS_EREP_SS(0)[0] = FjT[0] * scale;
150 #endif
151  break;
152  default:
153  throw std::logic_error("assign_FjT() -- max_am exceeded");
154  }
155  }
156 
157  inline void assign_ss_r12m1g12_ss(prim_data* Data, const int& jmax, const double* ss_r12m1g12_ss, const double& scale) {
158  switch (jmax) {
159 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(28))
160  case 28:
161  Data->LIBINT_T_SS_Km1G12_SS(28)[0] = ss_r12m1g12_ss[28] * scale;
162 #endif
163 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(27))
164  case 27:
165  Data->LIBINT_T_SS_Km1G12_SS(27)[0] = ss_r12m1g12_ss[27] * scale;
166 #endif
167 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(26))
168  case 26:
169  Data->LIBINT_T_SS_Km1G12_SS(26)[0] = ss_r12m1g12_ss[26] * scale;
170 #endif
171 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(25))
172  case 25:
173  Data->LIBINT_T_SS_Km1G12_SS(25)[0] = ss_r12m1g12_ss[25] * scale;
174 #endif
175 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(24))
176  case 24:
177  Data->LIBINT_T_SS_Km1G12_SS(24)[0] = ss_r12m1g12_ss[24] * scale;
178 #endif
179 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(23))
180  case 23:
181  Data->LIBINT_T_SS_Km1G12_SS(23)[0] = ss_r12m1g12_ss[23] * scale;
182 #endif
183 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(22))
184  case 22:
185  Data->LIBINT_T_SS_Km1G12_SS(22)[0] = ss_r12m1g12_ss[22] * scale;
186 #endif
187 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(21))
188  case 21:
189  Data->LIBINT_T_SS_Km1G12_SS(21)[0] = ss_r12m1g12_ss[21] * scale;
190 #endif
191 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(20))
192  case 20:
193  Data->LIBINT_T_SS_Km1G12_SS(20)[0] = ss_r12m1g12_ss[20] * scale;
194 #endif
195 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(19))
196  case 19:
197  Data->LIBINT_T_SS_Km1G12_SS(19)[0] = ss_r12m1g12_ss[19] * scale;
198 #endif
199 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(18))
200  case 18:
201  Data->LIBINT_T_SS_Km1G12_SS(18)[0] = ss_r12m1g12_ss[18] * scale;
202 #endif
203 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(17))
204  case 17:
205  Data->LIBINT_T_SS_Km1G12_SS(17)[0] = ss_r12m1g12_ss[17] * scale;
206 #endif
207 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(16))
208  case 16:
209  Data->LIBINT_T_SS_Km1G12_SS(16)[0] = ss_r12m1g12_ss[16] * scale;
210 #endif
211 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(15))
212  case 15:
213  Data->LIBINT_T_SS_Km1G12_SS(15)[0] = ss_r12m1g12_ss[15] * scale;
214 #endif
215 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(14))
216  case 14:
217  Data->LIBINT_T_SS_Km1G12_SS(14)[0] = ss_r12m1g12_ss[14] * scale;
218 #endif
219 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(13))
220  case 13:
221  Data->LIBINT_T_SS_Km1G12_SS(13)[0] = ss_r12m1g12_ss[13] * scale;
222 #endif
223 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(12))
224  case 12:
225  Data->LIBINT_T_SS_Km1G12_SS(12)[0] = ss_r12m1g12_ss[12] * scale;
226 #endif
227 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(11))
228  case 11:
229  Data->LIBINT_T_SS_Km1G12_SS(11)[0] = ss_r12m1g12_ss[11] * scale;
230 #endif
231 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(10))
232  case 10:
233  Data->LIBINT_T_SS_Km1G12_SS(10)[0] = ss_r12m1g12_ss[10] * scale;
234 #endif
235 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(9))
236  case 9:
237  Data->LIBINT_T_SS_Km1G12_SS(9)[0] = ss_r12m1g12_ss[9] * scale;
238 #endif
239 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(8))
240  case 8:
241  Data->LIBINT_T_SS_Km1G12_SS(8)[0] = ss_r12m1g12_ss[8] * scale;
242 #endif
243 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(7))
244  case 7:
245  Data->LIBINT_T_SS_Km1G12_SS(7)[0] = ss_r12m1g12_ss[7] * scale;
246 #endif
247 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(6))
248  case 6:
249  Data->LIBINT_T_SS_Km1G12_SS(6)[0] = ss_r12m1g12_ss[6] * scale;
250 #endif
251 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(5))
252  case 5:
253  Data->LIBINT_T_SS_Km1G12_SS(5)[0] = ss_r12m1g12_ss[5] * scale;
254 #endif
255 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(4))
256  case 4:
257  Data->LIBINT_T_SS_Km1G12_SS(4)[0] = ss_r12m1g12_ss[4] * scale;
258 #endif
259 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(3))
260  case 3:
261  Data->LIBINT_T_SS_Km1G12_SS(3)[0] = ss_r12m1g12_ss[3] * scale;
262 #endif
263 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(2))
264  case 2:
265  Data->LIBINT_T_SS_Km1G12_SS(2)[0] = ss_r12m1g12_ss[2] * scale;
266 #endif
267 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(1))
268  case 1:
269  Data->LIBINT_T_SS_Km1G12_SS(1)[0] = ss_r12m1g12_ss[1] * scale;
270 #endif
271 #if LIBINT2_DEFINED(r12kg12,LIBINT_T_SS_Km1G12_SS(0))
272  case 0:
273  Data->LIBINT_T_SS_Km1G12_SS(0)[0] = ss_r12m1g12_ss[0] * scale;
274 #endif
275  break;
276  default:
277  throw std::logic_error("assign_ss_r12m1g12_ss() -- max_am exceeded");
278  }
279  }
280 };
281 
282 #endif
283 
Generated at Sun Jan 26 2020 23:23:58 for MPQC 3.0.0-alpha using the documentation package Doxygen 1.8.16.