LIBINT 2.9.0
master_rrs_list.h
1/*
2 * Copyright (C) 2004-2024 Edward F. Valeev
3 *
4 * This file is part of Libint compiler.
5 *
6 * Libint compiler is free software: you can redistribute it and/or modify
7 * it under the terms of the GNU General Public License as published by
8 * the Free Software Foundation, either version 3 of the License, or
9 * (at your option) any later version.
10 *
11 * Libint compiler is distributed in the hope that it will be useful,
12 * but WITHOUT ANY WARRANTY; without even the implied warranty of
13 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14 * GNU General Public License for more details.
15 *
16 * You should have received a copy of the GNU General Public License
17 * along with Libint compiler. If not, see <http://www.gnu.org/licenses/>.
18 *
19 */
20
21#ifndef _libint2_src_bin_libint_masterrrslist_h_
22#define _libint2_src_bin_libint_masterrrslist_h_
23
24#include <comp_11_DivG12prime_xTx_11.h>
25#include <comp_11_g12tig12_11.h>
26#include <comp_11_r12kr12lg12_11.h>
27#include <comp_11_tig12_11.h>
28#include <comp_1_σpVσp_1.h>
29#include <comp_deriv_gauss.h>
30#include <comp_xyz.h>
31#include <generic_rr.h>
32#include <hrr.h>
33#include <itr_11_twoprep_11.h>
34#include <libint2/config.h>
35#include <master_ints_list.h>
36#include <vrr_11_r12kg12_11.h>
37#include <vrr_11_twoprep_11.h>
38#include <vrr_1_onep_1.h>
39
40#include <boost/mpl/list.hpp>
41
42// master list of types and typedefs that describe capabilities of Libint2
43// should not be used unless absolutely necessary.
44// exception: strategy.cc and build_libint.cc, which depend on the entire
45// typelist
46
47namespace libint2 {
48
49// skip derivatives with respect to B in (A|B)
50constexpr auto trinvskip1_part = 0;
51constexpr auto trinvskip1_where = InKet;
52// skip derivatives with respect to C or D in (AB|CD)
53constexpr auto trinvskip2_part = 1;
54constexpr auto trinvskip2_where =
55 (LIBINT_SHELL_SET == LIBINT_SHELL_SET_ORCA) ? InKet : InBra;
56
58// RRs
60typedef HRR<TwoPRep_11_11_sq, CGShell, 0, InBra, 0, InKet, 0>
61 HRR_ab_11_TwoPRep_11_sh;
62typedef HRR<TwoPRep_11_11_sq, CGShell, 1, InBra, 0, InKet, 0>
63 HRR_cd_11_TwoPRep_11_sh;
64typedef HRR<TwoPRep_11_11_sq, CGShell, 0, InKet, 0, InBra, 0>
65 HRR_ba_11_TwoPRep_11_sh;
66typedef HRR<TwoPRep_11_11_sq, CGShell, 1, InKet, 0, InBra, 0>
67 HRR_dc_11_TwoPRep_11_sh;
68typedef HRR<R12kG12_11_11_sq, CGShell, 0, InBra, 0, InKet, 0>
69 HRR_ab_11_R12kG12_11_sh;
70typedef HRR<R12kG12_11_11_sq, CGShell, 1, InBra, 0, InKet, 0>
71 HRR_cd_11_R12kG12_11_sh;
72typedef HRR<R12kG12_11_11_sq, CGShell, 0, InKet, 0, InBra, 0>
73 HRR_ba_11_R12kG12_11_sh;
74typedef HRR<R12kG12_11_11_sq, CGShell, 1, InKet, 0, InBra, 0>
75 HRR_dc_11_R12kG12_11_sh;
76typedef HRR<R12kR12lG12_11_11_sq, CGShell, 0, InBra, 0, InKet, 0>
77 HRR_ab_11_R12kR12lG12_11_sh;
78typedef HRR<R12kR12lG12_11_11_sq, CGShell, 1, InBra, 0, InKet, 0>
79 HRR_cd_11_R12kR12lG12_11_sh;
80typedef HRR<TiG12_11_11_sq, CGShell, 0, InBra, 0, InKet, 0>
81 HRR_ab_11_TiG12_11_sh;
82typedef HRR<TiG12_11_11_sq, CGShell, 1, InBra, 0, InKet, 0>
83 HRR_cd_11_TiG12_11_sh;
84typedef HRR<G12TiG12_11_11_sq, CGShell, 0, InBra, 0, InKet, 0>
85 HRR_ab_11_G12TiG12_11_sh;
86typedef HRR<G12TiG12_11_11_sq, CGShell, 1, InBra, 0, InKet, 0>
87 HRR_cd_11_G12TiG12_11_sh;
88typedef HRR<DivG12prime_xTx_11_11_sq, CGShell, 0, InBra, 0, InKet, 0>
89 HRR_ab_11_DivG12prime_xTx_sh;
90typedef HRR<DivG12prime_xTx_11_11_sq, CGShell, 1, InBra, 0, InKet, 0>
91 HRR_cd_11_DivG12prime_xTx_sh;
92
93typedef HRR<TwoPRep_11_11_int, CGF, 0, InBra, 0, InKet, 0>
94 HRR_ab_11_TwoPRep_11_int;
95typedef HRR<TwoPRep_11_11_int, CGF, 1, InBra, 0, InKet, 0>
96 HRR_cd_11_TwoPRep_11_int;
97typedef HRR<TwoPRep_11_11_int, CGF, 0, InKet, 0, InBra, 0>
98 HRR_ba_11_TwoPRep_11_int;
99typedef HRR<TwoPRep_11_11_int, CGF, 1, InKet, 0, InBra, 0>
100 HRR_dc_11_TwoPRep_11_int;
101typedef HRR<R12kG12_11_11_int, CGF, 0, InBra, 0, InKet, 0>
102 HRR_ab_11_R12kG12_11_int;
103typedef HRR<R12kG12_11_11_int, CGF, 1, InBra, 0, InKet, 0>
104 HRR_cd_11_R12kG12_11_int;
105typedef HRR<R12kG12_11_11_int, CGF, 0, InKet, 0, InBra, 0>
106 HRR_ba_11_R12kG12_11_int;
107typedef HRR<R12kG12_11_11_int, CGF, 1, InKet, 0, InBra, 0>
108 HRR_dc_11_R12kG12_11_int;
109typedef HRR<R12kR12lG12_11_11_int, CGF, 0, InBra, 0, InKet, 0>
110 HRR_ab_11_R12kR12lG12_11_int;
111typedef HRR<R12kR12lG12_11_11_int, CGF, 1, InBra, 0, InKet, 0>
112 HRR_cd_11_R12kR12lG12_11_int;
113typedef HRR<TiG12_11_11_int, CGF, 0, InBra, 0, InKet, 0> HRR_ab_11_TiG12_11_int;
114typedef HRR<TiG12_11_11_int, CGF, 1, InBra, 0, InKet, 0> HRR_cd_11_TiG12_11_int;
115typedef HRR<G12TiG12_11_11_int, CGF, 0, InBra, 0, InKet, 0>
116 HRR_ab_11_G12TiG12_11_int;
117typedef HRR<G12TiG12_11_11_int, CGF, 1, InBra, 0, InKet, 0>
118 HRR_cd_11_G12TiG12_11_int;
119typedef HRR<DivG12prime_xTx_11_11_int, CGF, 0, InBra, 0, InKet, 0>
120 HRR_ab_11_DivG12prime_xTx_int;
121typedef HRR<DivG12prime_xTx_11_11_int, CGF, 1, InBra, 0, InKet, 0>
122 HRR_cd_11_DivG12prime_xTx_int;
123
124typedef HRR<DummySymmIntegral_11_11_sq, CGShell, 0, InBra, 0, InKet, 0>
125 HRR_ab_11_Dummy_11_sh;
126typedef HRR<DummySymmIntegral_11_11_sq, CGShell, 1, InBra, 0, InKet, 0>
127 HRR_cd_11_Dummy_11_sh;
128typedef HRR<DummySymmIntegral_11_11_sq, CGShell, 0, InKet, 0, InBra, 0>
129 HRR_ba_11_Dummy_11_sh;
130typedef HRR<DummySymmIntegral_11_11_sq, CGShell, 1, InKet, 0, InBra, 0>
131 HRR_dc_11_Dummy_11_sh;
132typedef HRR<DummySymmIntegral_11_11_int, CGF, 0, InBra, 0, InKet, 0>
133 HRR_ab_11_Dummy_11_int;
134typedef HRR<DummySymmIntegral_11_11_int, CGF, 1, InBra, 0, InKet, 0>
135 HRR_cd_11_Dummy_11_int;
136typedef HRR<DummySymmIntegral_11_11_int, CGF, 0, InKet, 0, InBra, 0>
137 HRR_ba_11_Dummy_11_int;
138typedef HRR<DummySymmIntegral_11_11_int, CGF, 1, InKet, 0, InBra, 0>
139 HRR_dc_11_Dummy_11_int;
140
141#if LIBINT_SUPPORT_ONEBODYINTS
142typedef HRR<Overlap_1_1_sh, CGShell, 0, InBra, 0, InKet, 0>
143 HRR_ab_1_Overlap_1_sh;
144typedef HRR<Overlap_1_1_int, CGF, 0, InBra, 0, InKet, 0> HRR_ab_1_Overlap_1_int;
145typedef HRR<Overlap_1_1_sh, CGShell, 0, InKet, 0, InBra, 0>
146 HRR_ba_1_Overlap_1_sh;
147typedef HRR<Overlap_1_1_int, CGF, 0, InKet, 0, InBra, 0> HRR_ba_1_Overlap_1_int;
148
149typedef HRR<ElecPot_1_1_sh, CGShell, 0, InBra, 0, InKet, 0>
150 HRR_ab_1_ElecPot_1_sh;
151typedef HRR<ElecPot_1_1_int, CGF, 0, InBra, 0, InKet, 0> HRR_ab_1_ElecPot_1_int;
152typedef HRR<ElecPot_1_1_sh, CGShell, 0, InKet, 0, InBra, 0>
153 HRR_ba_1_ElecPot_1_sh;
154typedef HRR<ElecPot_1_1_int, CGF, 0, InKet, 0, InBra, 0> HRR_ba_1_ElecPot_1_int;
155
156typedef VRR_1_Overlap_1<CGShell, InBra> VRR_a_1_Overlap_1_sh;
157typedef VRR_1_Overlap_1<CGF, InBra> VRR_a_1_Overlap_1_int;
158typedef VRR_1_Overlap_1<CGShell, InKet> VRR_b_1_Overlap_1_sh;
159typedef VRR_1_Overlap_1<CGF, InKet> VRR_b_1_Overlap_1_int;
160
161typedef VRR_1_Overlap_1_1d<CartesianAxis_X, InBra> VRR_a_1_Overlap_1_int_x;
162typedef VRR_1_Overlap_1_1d<CartesianAxis_Y, InBra> VRR_a_1_Overlap_1_int_y;
163typedef VRR_1_Overlap_1_1d<CartesianAxis_Z, InBra> VRR_a_1_Overlap_1_int_z;
164typedef VRR_1_Overlap_1_1d<CartesianAxis_X, InKet> VRR_b_1_Overlap_1_int_x;
165typedef VRR_1_Overlap_1_1d<CartesianAxis_Y, InKet> VRR_b_1_Overlap_1_int_y;
166typedef VRR_1_Overlap_1_1d<CartesianAxis_Z, InKet> VRR_b_1_Overlap_1_int_z;
167
168typedef VRR_1_Kinetic_1<CGShell, InBra> VRR_a_1_Kinetic_1_sh;
169typedef VRR_1_Kinetic_1<CGF, InBra> VRR_a_1_Kinetic_1_int;
170typedef VRR_1_Kinetic_1<CGShell, InKet> VRR_b_1_Kinetic_1_sh;
171typedef VRR_1_Kinetic_1<CGF, InKet> VRR_b_1_Kinetic_1_int;
172
173typedef VRR_1_ElecPot_1<CGShell, InBra> VRR_a_1_ElecPot_1_sh;
174typedef VRR_1_ElecPot_1<CGF, InBra> VRR_a_1_ElecPot_1_int;
175typedef VRR_1_ElecPot_1<CGShell, InKet> VRR_b_1_ElecPot_1_sh;
176typedef VRR_1_ElecPot_1<CGF, InKet> VRR_b_1_ElecPot_1_int;
177
178typedef CR_1_σpVσp_1<CGShell> CR_1_σpVσp_1_sh;
179typedef CR_1_σpVσp_1<CGF> CR_1_σpVσp_1_int;
180
181// TODO investigate whether need to stay away from HRR for now to be sure that
182// multipoles are computed as precisely as possible
183typedef HRR<SMultipole_1_1_sh, CGShell, 0, InBra, 0, InKet, 0>
184 HRR_ab_1_SMultipole_1_sh;
185typedef HRR<SMultipole_1_1_int, CGF, 0, InBra, 0, InKet, 0>
186 HRR_ab_1_SMultipole_1_int;
187typedef HRR<SMultipole_1_1_sh, CGShell, 0, InKet, 0, InBra, 0>
188 HRR_ba_1_SMultipole_1_sh;
189typedef HRR<SMultipole_1_1_int, CGF, 0, InKet, 0, InBra, 0>
190 HRR_ba_1_SMultipole_1_int;
191typedef VRR_1_SMultipole_1<CGShell, InBra> VRR_a_1_SMultipole_1_sh;
192typedef VRR_1_SMultipole_1<CGF, InBra> VRR_a_1_SMultipole_1_int;
193typedef VRR_1_SMultipole_1<CGShell, InKet> VRR_b_1_SMultipole_1_sh;
194typedef VRR_1_SMultipole_1<CGF, InKet> VRR_b_1_SMultipole_1_int;
195#endif
196
197typedef VRR_11_TwoPRep_11<CGShell, 0, InBra> VRR_a_11_TwoPRep_11_sh;
198typedef VRR_11_TwoPRep_11<CGShell, 1, InBra> VRR_c_11_TwoPRep_11_sh;
199typedef VRR_11_TwoPRep_11<CGF, 0, InBra> VRR_a_11_TwoPRep_11_int;
200typedef VRR_11_TwoPRep_11<CGF, 1, InBra> VRR_c_11_TwoPRep_11_int;
201typedef VRR_11_TwoPRep_11<CGShell, 0, InKet> VRR_b_11_TwoPRep_11_sh;
202typedef VRR_11_TwoPRep_11<CGShell, 1, InKet> VRR_d_11_TwoPRep_11_sh;
203typedef VRR_11_TwoPRep_11<CGF, 0, InKet> VRR_b_11_TwoPRep_11_int;
204typedef VRR_11_TwoPRep_11<CGF, 1, InKet> VRR_d_11_TwoPRep_11_int;
205
206typedef VRR_11_R12kG12_11<CGShell, 0, InBra> VRR_a_11_R12kG12_11_sh;
207typedef VRR_11_R12kG12_11<CGShell, 1, InBra> VRR_c_11_R12kG12_11_sh;
208typedef VRR_11_R12kG12_11<CGF, 0, InBra> VRR_a_11_R12kG12_11_int;
209typedef VRR_11_R12kG12_11<CGF, 1, InBra> VRR_c_11_R12kG12_11_int;
210typedef VRR_11_R12kG12_11<CGShell, 0, InKet> VRR_b_11_R12kG12_11_sh;
211typedef VRR_11_R12kG12_11<CGShell, 1, InKet> VRR_d_11_R12kG12_11_sh;
212typedef VRR_11_R12kG12_11<CGF, 0, InKet> VRR_b_11_R12kG12_11_int;
213typedef VRR_11_R12kG12_11<CGF, 1, InKet> VRR_d_11_R12kG12_11_int;
214
215typedef CR_11_R12kR12lG12_11<CGShell> CR_11_R12kR12lG12_11_sh;
216typedef CR_11_R12kR12lG12_11<CGF> CR_11_R12kR12lG12_11_int;
217
218typedef CR_11_TiG12_11<CGShell> CR_11_TiG12_11_sh;
219typedef CR_11_TiG12_11<CGF> CR_11_TiG12_11_int;
220
221typedef CR_11_G12TiG12_11<CGShell> CR_11_G12TiG12_11_sh;
222typedef CR_11_G12TiG12_11<CGF> CR_11_G12TiG12_11_int;
223
224typedef CR_11_DivG12prime_xTx_11<CGShell> CR_11_DivG12prime_xTx_11_sh;
225typedef CR_11_DivG12prime_xTx_11<CGF> CR_11_DivG12prime_xTx_11_int;
226
227typedef ITR_11_TwoPRep_11<GenIntegralSet_11_11, CGShell, 0, InBra>
228 ITR_a_11_TwoPRep_11_sh;
229typedef ITR_11_TwoPRep_11<GenIntegralSet_11_11, CGF, 0, InBra>
230 ITR_a_11_TwoPRep_11_int;
231typedef ITR_11_TwoPRep_11<GenIntegralSet_11_11, CGShell, 0, InKet>
232 ITR_b_11_TwoPRep_11_sh;
233typedef ITR_11_TwoPRep_11<GenIntegralSet_11_11, CGF, 0, InKet>
234 ITR_b_11_TwoPRep_11_int;
235typedef ITR_11_TwoPRep_11<GenIntegralSet_11_11, CGShell, 1, InBra>
236 ITR_c_11_TwoPRep_11_sh;
237typedef ITR_11_TwoPRep_11<GenIntegralSet_11_11, CGF, 1, InBra>
238 ITR_c_11_TwoPRep_11_int;
239typedef ITR_11_TwoPRep_11<GenIntegralSet_11_11, CGShell, 1, InKet>
240 ITR_d_11_TwoPRep_11_sh;
241typedef ITR_11_TwoPRep_11<GenIntegralSet_11_11, CGF, 1, InKet>
242 ITR_d_11_TwoPRep_11_int;
243
244typedef CR_DerivGauss<TwoPRep_11_11_sq, 0, InBra, trinvskip2_part,
245 trinvskip2_where>
246 Deriv_a_11_TwoPRep_11_sh;
247typedef CR_DerivGauss<TwoPRep_11_11_sq, 0, InKet, trinvskip2_part,
248 trinvskip2_where>
249 Deriv_b_11_TwoPRep_11_sh;
250typedef CR_DerivGauss<TwoPRep_11_11_sq, 1, InBra, trinvskip2_part,
251 trinvskip2_where>
252 Deriv_c_11_TwoPRep_11_sh;
253typedef CR_DerivGauss<TwoPRep_11_11_sq, 1, InKet, trinvskip2_part,
254 trinvskip2_where>
255 Deriv_d_11_TwoPRep_11_sh;
256typedef CR_DerivGauss<TwoPRep_11_11_int, 0, InBra, trinvskip2_part,
257 trinvskip2_where>
258 Deriv_a_11_TwoPRep_11_int;
259typedef CR_DerivGauss<TwoPRep_11_11_int, 0, InKet, trinvskip2_part,
260 trinvskip2_where>
261 Deriv_b_11_TwoPRep_11_int;
262typedef CR_DerivGauss<TwoPRep_11_11_int, 1, InBra, trinvskip2_part,
263 trinvskip2_where>
264 Deriv_c_11_TwoPRep_11_int;
265typedef CR_DerivGauss<TwoPRep_11_11_int, 1, InKet, trinvskip2_part,
266 trinvskip2_where>
267 Deriv_d_11_TwoPRep_11_int;
268
269}; // namespace libint2
270
271#endif // header guard
libint2
Defaults definitions for various parameters assumed by Libint.
Definition algebra.cc:24
Generated by doxygen 1.10.0