LIBINT  2.6.0
master_ints_list.h
1 /*
2  * Copyright (C) 2004-2019 Edward F. Valeev
3  *
4  * This file is part of Libint.
5  *
6  * Libint 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 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. 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 <boost/mpl/list.hpp>
28 
29 #include <bfset.h>
30 #include <oper.h>
31 #if LIBINT_SUPPORT_ONEBODYINTS
32 # include <integral_1_1.h>
33 #endif
34 #include <integral_11_11.h>
35 
36 namespace libint2 {
37 
39  // one-electron integrals
41 #if LIBINT_SUPPORT_ONEBODYINTS
42  typedef GenIntegralSet_1_1<CGShell,OverlapOper,EmptySet> Overlap_1_1_sh;
43  typedef GenIntegralSet_1_1<CGF,OverlapOper,EmptySet> Overlap_1_1_int;
44  typedef GenIntegralSet_1_1<CGShell,KineticOper,EmptySet> Kinetic_1_1_sh;
45  typedef GenIntegralSet_1_1<CGF,KineticOper,EmptySet> Kinetic_1_1_int;
46  typedef GenIntegralSet_1_1<CGShell,ElecPotOper,mType> ElecPot_1_1_sh;
47  typedef GenIntegralSet_1_1<CGF,ElecPotOper,mType> ElecPot_1_1_int;
48  typedef GenIntegralSet_1_1<CGShell,CartesianMultipoleOper<3u>,EmptySet> CMultipole_1_1_sh;
49  typedef GenIntegralSet_1_1<CGF,CartesianMultipoleOper<3u>,EmptySet> CMultipole_1_1_int;
50  typedef GenIntegralSet_1_1<CGShell,SphericalMultipoleOper,EmptySet> SMultipole_1_1_sh;
51  typedef GenIntegralSet_1_1<CGF,SphericalMultipoleOper,EmptySet> SMultipole_1_1_int;
52 
53  typedef GenIntegralSet_1_1<CGShell1d<CartesianAxis_X>,OverlapOper,EmptySet> Overlap_1_1_sh_x;
54  typedef GenIntegralSet_1_1<CGShell1d<CartesianAxis_Y>,OverlapOper,EmptySet> Overlap_1_1_sh_y;
55  typedef GenIntegralSet_1_1<CGShell1d<CartesianAxis_Z>,OverlapOper,EmptySet> Overlap_1_1_sh_z;
56  typedef GenIntegralSet_1_1<CGF1d<CartesianAxis_X>,OverlapOper,EmptySet> Overlap_1_1_int_x;
57  typedef GenIntegralSet_1_1<CGF1d<CartesianAxis_Y>,OverlapOper,EmptySet> Overlap_1_1_int_y;
58  typedef GenIntegralSet_1_1<CGF1d<CartesianAxis_Z>,OverlapOper,EmptySet> Overlap_1_1_int_z;
59  typedef GenIntegralSet_1_1<CGShell1d<CartesianAxis_X>,KineticOper,EmptySet> Kinetic_1_1_sh_x;
60  typedef GenIntegralSet_1_1<CGShell1d<CartesianAxis_Y>,KineticOper,EmptySet> Kinetic_1_1_sh_y;
61  typedef GenIntegralSet_1_1<CGShell1d<CartesianAxis_Z>,KineticOper,EmptySet> Kinetic_1_1_sh_z;
62  typedef GenIntegralSet_1_1<CGF1d<CartesianAxis_X>,KineticOper,EmptySet> Kinetic_1_1_int_x;
63  typedef GenIntegralSet_1_1<CGF1d<CartesianAxis_Y>,KineticOper,EmptySet> Kinetic_1_1_int_y;
64  typedef GenIntegralSet_1_1<CGF1d<CartesianAxis_Z>,KineticOper,EmptySet> Kinetic_1_1_int_z;
65 
66  typedef GenIntegralSet_1_1<CGShell1d<CartesianAxis_X>,CartesianMultipoleOper<1u>,EmptySet> CMultipole_1_1_sh_x;
67  typedef GenIntegralSet_1_1<CGShell1d<CartesianAxis_Y>,CartesianMultipoleOper<1u>,EmptySet> CMultipole_1_1_sh_y;
68  typedef GenIntegralSet_1_1<CGShell1d<CartesianAxis_Z>,CartesianMultipoleOper<1u>,EmptySet> CMultipole_1_1_sh_z;
69  typedef GenIntegralSet_1_1<CGF1d<CartesianAxis_X>,CartesianMultipoleOper<1u>,EmptySet> CMultipole_1_1_int_x;
70  typedef GenIntegralSet_1_1<CGF1d<CartesianAxis_Y>,CartesianMultipoleOper<1u>,EmptySet> CMultipole_1_1_int_y;
71  typedef GenIntegralSet_1_1<CGF1d<CartesianAxis_Z>,CartesianMultipoleOper<1u>,EmptySet> CMultipole_1_1_int_z;
72 #endif
73 
75  // two-electron integrals
77  typedef GenIntegralSet_11_11<CGShell,TwoPRep,mType> TwoPRep_11_11_sq;
78  typedef GenIntegralSet_11_11<CGF,TwoPRep,mType> TwoPRep_11_11_int;
79  typedef GenIntegralSet_11_11<CGShell,R12kG12,mType> R12kG12_11_11_sq;
80  typedef GenIntegralSet_11_11<CGF,R12kG12,mType> R12kG12_11_11_int;
81  typedef GenIntegralSet_11_11<CGShell,R12kR12lG12,EmptySet> R12kR12lG12_11_11_sq;
82  typedef GenIntegralSet_11_11<CGF,R12kR12lG12,EmptySet> R12kR12lG12_11_11_int;
83  typedef GenIntegralSet_11_11<CGShell,TiG12,mType> TiG12_11_11_sq;
84  typedef GenIntegralSet_11_11<CGF,TiG12,mType> TiG12_11_11_int;
85  typedef GenIntegralSet_11_11<CGShell,G12TiG12,mType> G12TiG12_11_11_sq;
86  typedef GenIntegralSet_11_11<CGF,G12TiG12,mType> G12TiG12_11_11_int;
87  typedef GenIntegralSet_11_11<CGShell,DivG12prime_xTx,mType> DivG12prime_xTx_11_11_sq;
88  typedef GenIntegralSet_11_11<CGF,DivG12prime_xTx,mType> DivG12prime_xTx_11_11_int;
89  typedef GenIntegralSet< GenMultSymm2BodyOper,
90  IncableBFSet,
93  EmptySet >
94  DummySymmIntegral_11_11_sq;
95  typedef GenIntegralSet< GenMultSymm2BodyOper,
96  IncableBFSet,
99  EmptySet >
100  DummySymmIntegral_11_11_int;
101 
105  typedef boost::mpl::list<
106 #if LIBINT_SUPPORT_ONEBODYINTS
107  Overlap_1_1_sh,
108  Overlap_1_1_int,
109  Overlap_1_1_sh_x,
110  Overlap_1_1_int_x,
111  Overlap_1_1_sh_y,
112  Overlap_1_1_int_y,
113  Overlap_1_1_sh_z,
114  Overlap_1_1_int_z,
115  Kinetic_1_1_sh,
116  Kinetic_1_1_int,
117  Kinetic_1_1_sh_x,
118  Kinetic_1_1_int_x,
119  Kinetic_1_1_sh_y,
120  Kinetic_1_1_int_y,
121  Kinetic_1_1_sh_z,
122  Kinetic_1_1_int_z,
123  ElecPot_1_1_sh,
124  ElecPot_1_1_int,
125  CMultipole_1_1_sh,
126  CMultipole_1_1_int,
127  CMultipole_1_1_sh_x,
128  CMultipole_1_1_sh_y,
129  CMultipole_1_1_sh_z,
130  CMultipole_1_1_int_x,
131  CMultipole_1_1_int_y,
132  CMultipole_1_1_int_z,
133  SMultipole_1_1_sh,
134  SMultipole_1_1_int,
135 #endif
136  TwoPRep_11_11_sq,
137  TwoPRep_11_11_int,
138  R12kG12_11_11_sq,
139  R12kG12_11_11_int,
140  R12kR12lG12_11_11_sq,
141  R12kR12lG12_11_11_int,
142  TiG12_11_11_sq,
143  TiG12_11_11_int,
144  G12TiG12_11_11_sq,
145  G12TiG12_11_11_int,
146  DivG12prime_xTx_11_11_sq,
147  DivG12prime_xTx_11_11_int,
148  DummySymmIntegral_11_11_sq,
149  DummySymmIntegral_11_11_int
151 
152 };
153 
154 #endif // header guard
Defaults definitions for various parameters assumed by Libint.
Definition: algebra.cc:24
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, 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:150
ArrayBraket< BFS, 2 > Result
This defines which Braket implementation to use.
Definition: braket.h:232
DefaultQuantumNumbers< int, 0 >::Result EmptySet
EmptySet is the type that describes null set of auxiliary indices.
Definition: quanta.h:407