LIBINT 2.9.0
master_ints_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_masterintslist_h_
22#define _libint2_src_bin_libint_masterintslist_h_
23
24// need extra-long mpl list
25#define BOOST_MPL_CFG_NO_PREPROCESSED_HEADERS
26#define BOOST_MPL_LIMIT_LIST_SIZE 50
27#include <bfset.h>
28#include <oper.h>
29
30#include <boost/mpl/list.hpp>
31#if LIBINT_SUPPORT_ONEBODYINTS
32#include <integral_1_1.h>
33#endif
34#include <integral_11_11.h>
35
36namespace libint2 {
37
39// one-electron integrals
41#if LIBINT_SUPPORT_ONEBODYINTS
42typedef GenIntegralSet_1_1<CGShell, OverlapOper, EmptySet> Overlap_1_1_sh;
43typedef GenIntegralSet_1_1<CGF, OverlapOper, EmptySet> Overlap_1_1_int;
44typedef GenIntegralSet_1_1<CGShell, KineticOper, EmptySet> Kinetic_1_1_sh;
45typedef GenIntegralSet_1_1<CGF, KineticOper, EmptySet> Kinetic_1_1_int;
46typedef GenIntegralSet_1_1<CGShell, ElecPotOper, mType> ElecPot_1_1_sh;
47typedef GenIntegralSet_1_1<CGF, ElecPotOper, mType> ElecPot_1_1_int;
48typedef GenIntegralSet_1_1<CGShell, σpVσpOper, EmptySet> σpVσp_1_1_sh;
49typedef GenIntegralSet_1_1<CGF, σpVσpOper, EmptySet> σpVσp_1_1_int;
50typedef GenIntegralSet_1_1<CGShell, CartesianMultipoleOper<3u>, EmptySet>
51 CMultipole_1_1_sh;
52typedef GenIntegralSet_1_1<CGF, CartesianMultipoleOper<3u>, EmptySet>
53 CMultipole_1_1_int;
54typedef GenIntegralSet_1_1<CGShell, SphericalMultipoleOper, EmptySet>
55 SMultipole_1_1_sh;
56typedef GenIntegralSet_1_1<CGF, SphericalMultipoleOper, EmptySet>
57 SMultipole_1_1_int;
58
59typedef GenIntegralSet_1_1<CGShell1d<CartesianAxis_X>, OverlapOper, EmptySet>
60 Overlap_1_1_sh_x;
61typedef GenIntegralSet_1_1<CGShell1d<CartesianAxis_Y>, OverlapOper, EmptySet>
62 Overlap_1_1_sh_y;
63typedef GenIntegralSet_1_1<CGShell1d<CartesianAxis_Z>, OverlapOper, EmptySet>
64 Overlap_1_1_sh_z;
65typedef GenIntegralSet_1_1<CGF1d<CartesianAxis_X>, OverlapOper, EmptySet>
66 Overlap_1_1_int_x;
67typedef GenIntegralSet_1_1<CGF1d<CartesianAxis_Y>, OverlapOper, EmptySet>
68 Overlap_1_1_int_y;
69typedef GenIntegralSet_1_1<CGF1d<CartesianAxis_Z>, OverlapOper, EmptySet>
70 Overlap_1_1_int_z;
71typedef GenIntegralSet_1_1<CGShell1d<CartesianAxis_X>, KineticOper, EmptySet>
72 Kinetic_1_1_sh_x;
73typedef GenIntegralSet_1_1<CGShell1d<CartesianAxis_Y>, KineticOper, EmptySet>
74 Kinetic_1_1_sh_y;
75typedef GenIntegralSet_1_1<CGShell1d<CartesianAxis_Z>, KineticOper, EmptySet>
76 Kinetic_1_1_sh_z;
77typedef GenIntegralSet_1_1<CGF1d<CartesianAxis_X>, KineticOper, EmptySet>
78 Kinetic_1_1_int_x;
79typedef GenIntegralSet_1_1<CGF1d<CartesianAxis_Y>, KineticOper, EmptySet>
80 Kinetic_1_1_int_y;
81typedef GenIntegralSet_1_1<CGF1d<CartesianAxis_Z>, KineticOper, EmptySet>
82 Kinetic_1_1_int_z;
83
84typedef GenIntegralSet_1_1<CGShell1d<CartesianAxis_X>,
85 CartesianMultipoleOper<1u>, EmptySet>
86 CMultipole_1_1_sh_x;
87typedef GenIntegralSet_1_1<CGShell1d<CartesianAxis_Y>,
88 CartesianMultipoleOper<1u>, EmptySet>
89 CMultipole_1_1_sh_y;
90typedef GenIntegralSet_1_1<CGShell1d<CartesianAxis_Z>,
91 CartesianMultipoleOper<1u>, EmptySet>
92 CMultipole_1_1_sh_z;
93typedef GenIntegralSet_1_1<CGF1d<CartesianAxis_X>, CartesianMultipoleOper<1u>,
94 EmptySet>
95 CMultipole_1_1_int_x;
96typedef GenIntegralSet_1_1<CGF1d<CartesianAxis_Y>, CartesianMultipoleOper<1u>,
97 EmptySet>
98 CMultipole_1_1_int_y;
99typedef GenIntegralSet_1_1<CGF1d<CartesianAxis_Z>, CartesianMultipoleOper<1u>,
100 EmptySet>
101 CMultipole_1_1_int_z;
102#endif
103
105// two-electron integrals
107typedef GenIntegralSet_11_11<CGShell, TwoPRep, mType> TwoPRep_11_11_sq;
108typedef GenIntegralSet_11_11<CGF, TwoPRep, mType> TwoPRep_11_11_int;
109typedef GenIntegralSet_11_11<CGShell, R12kG12, mType> R12kG12_11_11_sq;
110typedef GenIntegralSet_11_11<CGF, R12kG12, mType> R12kG12_11_11_int;
111typedef GenIntegralSet_11_11<CGShell, R12kR12lG12, EmptySet>
112 R12kR12lG12_11_11_sq;
113typedef GenIntegralSet_11_11<CGF, R12kR12lG12, EmptySet> R12kR12lG12_11_11_int;
114typedef GenIntegralSet_11_11<CGShell, TiG12, mType> TiG12_11_11_sq;
115typedef GenIntegralSet_11_11<CGF, TiG12, mType> TiG12_11_11_int;
116typedef GenIntegralSet_11_11<CGShell, G12TiG12, mType> G12TiG12_11_11_sq;
117typedef GenIntegralSet_11_11<CGF, G12TiG12, mType> G12TiG12_11_11_int;
118typedef GenIntegralSet_11_11<CGShell, DivG12prime_xTx, mType>
119 DivG12prime_xTx_11_11_sq;
120typedef GenIntegralSet_11_11<CGF, DivG12prime_xTx, mType>
121 DivG12prime_xTx_11_11_int;
122typedef GenIntegralSet<GenMultSymm2BodyOper, IncableBFSet,
123 DefaultTwoPBraket<CGShell>::Result,
124 DefaultTwoPBraket<CGShell>::Result, EmptySet>
125 DummySymmIntegral_11_11_sq;
126typedef GenIntegralSet<GenMultSymm2BodyOper, IncableBFSet,
127 DefaultTwoPBraket<CGF>::Result,
128 DefaultTwoPBraket<CGF>::Result, EmptySet>
129 DummySymmIntegral_11_11_int;
130
135typedef boost::mpl::list<
136#if LIBINT_SUPPORT_ONEBODYINTS
137 Overlap_1_1_sh, Overlap_1_1_int, Overlap_1_1_sh_x, Overlap_1_1_int_x,
138 Overlap_1_1_sh_y, Overlap_1_1_int_y, Overlap_1_1_sh_z, Overlap_1_1_int_z,
139 Kinetic_1_1_sh, Kinetic_1_1_int, Kinetic_1_1_sh_x, Kinetic_1_1_int_x,
140 Kinetic_1_1_sh_y, Kinetic_1_1_int_y, Kinetic_1_1_sh_z, Kinetic_1_1_int_z,
141 ElecPot_1_1_sh, ElecPot_1_1_int, σpVσp_1_1_sh, σpVσp_1_1_int,
142 CMultipole_1_1_sh, CMultipole_1_1_int, CMultipole_1_1_sh_x,
143 CMultipole_1_1_sh_y, CMultipole_1_1_sh_z, CMultipole_1_1_int_x,
144 CMultipole_1_1_int_y, CMultipole_1_1_int_z, SMultipole_1_1_sh,
145 SMultipole_1_1_int,
146#endif
147 TwoPRep_11_11_sq, TwoPRep_11_11_int, R12kG12_11_11_sq, R12kG12_11_11_int,
148 R12kR12lG12_11_11_sq, R12kR12lG12_11_11_int, TiG12_11_11_sq,
149 TiG12_11_11_int, G12TiG12_11_11_sq, G12TiG12_11_11_int,
150 DivG12prime_xTx_11_11_sq, DivG12prime_xTx_11_11_int,
151 DummySymmIntegral_11_11_sq, DummySymmIntegral_11_11_int>
152 MasterIntegralTypeList;
153
154}; // namespace libint2
155
156#endif // header guard
libint2
Defaults definitions for various parameters assumed by Libint.
Definition algebra.cc:24
libint2::MasterIntegralTypeList
boost::mpl::list<#if LIBINT_SUPPORT_ONEBODYINTS Overlap_1_1_sh, Overlap_1_1_int, Overlap_1_1_sh_x, Overlap_1_1_int_x, Overlap_1_1_sh_y, Overlap_1_1_int_y, Overlap_1_1_sh_z, Overlap_1_1_int_z, Kinetic_1_1_sh, Kinetic_1_1_int, Kinetic_1_1_sh_x, Kinetic_1_1_int_x, Kinetic_1_1_sh_y, Kinetic_1_1_int_y, Kinetic_1_1_sh_z, Kinetic_1_1_int_z, ElecPot_1_1_sh, ElecPot_1_1_int, σpVσp_1_1_sh, σpVσp_1_1_int, CMultipole_1_1_sh, CMultipole_1_1_int, CMultipole_1_1_sh_x, CMultipole_1_1_sh_y, CMultipole_1_1_sh_z, CMultipole_1_1_int_x, CMultipole_1_1_int_y, CMultipole_1_1_int_z, SMultipole_1_1_sh, SMultipole_1_1_int,#endif TwoPRep_11_11_sq, TwoPRep_11_11_int, R12kG12_11_11_sq, R12kG12_11_11_int, R12kR12lG12_11_11_sq, R12kR12lG12_11_11_int, TiG12_11_11_sq, TiG12_11_11_int, G12TiG12_11_11_sq, G12TiG12_11_11_int, DivG12prime_xTx_11_11_sq, DivG12prime_xTx_11_11_int, DummySymmIntegral_11_11_sq, DummySymmIntegral_11_11_int > MasterIntegralTypeList
All known types go into this typelist Every type must have a corresponding instantiation of MasterStr...
Definition master_ints_list.h:152
libint2::EmptySet
DefaultQuantumNumbers< int, 0 >::Result EmptySet
EmptySet is the type that describes null set of auxiliary indices.
Definition quanta.h:390
libint2::DefaultTwoPBraket::Result
ArrayBraket< BFS, 2 > Result
This defines which Braket implementation to use.
Definition src/bin/libint/braket.h:233
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