LIBINT  2.1.0-stable
master_ints_list.h
1 /*
2  * This file is a part of Libint.
3  * Copyright (C) 2004-2014 Edward F. Valeev
4  *
5  * This program is free software: you can redistribute it and/or modify
6  * it under the terms of the GNU General Public License as published by
7  * the Free Software Foundation, either version 2 of the License, or
8  * (at your option) any later version.
9  *
10  * This program is distributed in the hope that it will be useful,
11  * but WITHOUT ANY WARRANTY; without even the implied warranty of
12  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13  * GNU General Public License for more details.
14  *
15  * You should have received a copy of the GNU General Public License
16  * along with this program. If not, see http://www.gnu.org/licenses/.
17  *
18  */
19 
20 #ifndef _libint2_src_bin_libint_masterintslist_h_
21 #define _libint2_src_bin_libint_masterintslist_h_
22 
23 // need extra-long mpl list
24 #define BOOST_MPL_CFG_NO_PREPROCESSED_HEADERS
25 #define BOOST_MPL_LIMIT_LIST_SIZE 50
26 #include <boost/mpl/list.hpp>
27 
28 #include <bfset.h>
29 #include <oper.h>
30 #if LIBINT_SUPPORT_ONEBODYINTS
31 # include <integral_1_1.h>
32 #endif
33 #include <integral_11_11.h>
34 
35 namespace libint2 {
36 
38  // one-electron integrals
40 #if LIBINT_SUPPORT_ONEBODYINTS
41  typedef GenIntegralSet_1_1<CGShell,OverlapOper,EmptySet> Overlap_1_1_sh;
42  typedef GenIntegralSet_1_1<CGF,OverlapOper,EmptySet> Overlap_1_1_int;
43  typedef GenIntegralSet_1_1<CGShell,KineticOper,EmptySet> Kinetic_1_1_sh;
44  typedef GenIntegralSet_1_1<CGF,KineticOper,EmptySet> Kinetic_1_1_int;
45  typedef GenIntegralSet_1_1<CGShell,ElecPotOper,mType> ElecPot_1_1_sh;
46  typedef GenIntegralSet_1_1<CGF,ElecPotOper,mType> ElecPot_1_1_int;
47  typedef GenIntegralSet_1_1<CGShell,CartesianMultipoleOper<3u>,EmptySet> CMultipole_1_1_sh;
48  typedef GenIntegralSet_1_1<CGF,CartesianMultipoleOper<3u>,EmptySet> CMultipole_1_1_int;
49 
50  typedef GenIntegralSet_1_1<CGShell1d<CartesianAxis_X>,OverlapOper,EmptySet> Overlap_1_1_sh_x;
51  typedef GenIntegralSet_1_1<CGShell1d<CartesianAxis_Y>,OverlapOper,EmptySet> Overlap_1_1_sh_y;
52  typedef GenIntegralSet_1_1<CGShell1d<CartesianAxis_Z>,OverlapOper,EmptySet> Overlap_1_1_sh_z;
53  typedef GenIntegralSet_1_1<CGF1d<CartesianAxis_X>,OverlapOper,EmptySet> Overlap_1_1_int_x;
54  typedef GenIntegralSet_1_1<CGF1d<CartesianAxis_Y>,OverlapOper,EmptySet> Overlap_1_1_int_y;
55  typedef GenIntegralSet_1_1<CGF1d<CartesianAxis_Z>,OverlapOper,EmptySet> Overlap_1_1_int_z;
56  typedef GenIntegralSet_1_1<CGShell1d<CartesianAxis_X>,KineticOper,EmptySet> Kinetic_1_1_sh_x;
57  typedef GenIntegralSet_1_1<CGShell1d<CartesianAxis_Y>,KineticOper,EmptySet> Kinetic_1_1_sh_y;
58  typedef GenIntegralSet_1_1<CGShell1d<CartesianAxis_Z>,KineticOper,EmptySet> Kinetic_1_1_sh_z;
59  typedef GenIntegralSet_1_1<CGF1d<CartesianAxis_X>,KineticOper,EmptySet> Kinetic_1_1_int_x;
60  typedef GenIntegralSet_1_1<CGF1d<CartesianAxis_Y>,KineticOper,EmptySet> Kinetic_1_1_int_y;
61  typedef GenIntegralSet_1_1<CGF1d<CartesianAxis_Z>,KineticOper,EmptySet> Kinetic_1_1_int_z;
62 
63  typedef GenIntegralSet_1_1<CGShell1d<CartesianAxis_X>,CartesianMultipoleOper<1u>,EmptySet> CMultipole_1_1_sh_x;
64  typedef GenIntegralSet_1_1<CGShell1d<CartesianAxis_Y>,CartesianMultipoleOper<1u>,EmptySet> CMultipole_1_1_sh_y;
65  typedef GenIntegralSet_1_1<CGShell1d<CartesianAxis_Z>,CartesianMultipoleOper<1u>,EmptySet> CMultipole_1_1_sh_z;
66  typedef GenIntegralSet_1_1<CGF1d<CartesianAxis_X>,CartesianMultipoleOper<1u>,EmptySet> CMultipole_1_1_int_x;
67  typedef GenIntegralSet_1_1<CGF1d<CartesianAxis_Y>,CartesianMultipoleOper<1u>,EmptySet> CMultipole_1_1_int_y;
68  typedef GenIntegralSet_1_1<CGF1d<CartesianAxis_Z>,CartesianMultipoleOper<1u>,EmptySet> CMultipole_1_1_int_z;
69 #endif
70 
72  // two-electron integrals
74  typedef GenIntegralSet_11_11<CGShell,TwoPRep,mType> TwoPRep_11_11_sq;
75  typedef GenIntegralSet_11_11<CGF,TwoPRep,mType> TwoPRep_11_11_int;
76  typedef GenIntegralSet_11_11<CGShell,R12kG12,mType> R12kG12_11_11_sq;
77  typedef GenIntegralSet_11_11<CGF,R12kG12,mType> R12kG12_11_11_int;
78  typedef GenIntegralSet_11_11<CGShell,R12kR12lG12,EmptySet> R12kR12lG12_11_11_sq;
79  typedef GenIntegralSet_11_11<CGF,R12kR12lG12,EmptySet> R12kR12lG12_11_11_int;
80  typedef GenIntegralSet_11_11<CGShell,TiG12,mType> TiG12_11_11_sq;
81  typedef GenIntegralSet_11_11<CGF,TiG12,mType> TiG12_11_11_int;
82  typedef GenIntegralSet_11_11<CGShell,G12TiG12,mType> G12TiG12_11_11_sq;
83  typedef GenIntegralSet_11_11<CGF,G12TiG12,mType> G12TiG12_11_11_int;
84  typedef GenIntegralSet_11_11<CGShell,DivG12prime_xTx,mType> DivG12prime_xTx_11_11_sq;
85  typedef GenIntegralSet_11_11<CGF,DivG12prime_xTx,mType> DivG12prime_xTx_11_11_int;
86  typedef GenIntegralSet< GenMultSymm2BodyOper,
87  IncableBFSet,
89  DefaultTwoPBraket<CGShell>::Result,
90  EmptySet >
91  DummySymmIntegral_11_11_sq;
92  typedef GenIntegralSet< GenMultSymm2BodyOper,
93  IncableBFSet,
95  DefaultTwoPBraket<CGF>::Result,
96  EmptySet >
97  DummySymmIntegral_11_11_int;
98 
102  typedef boost::mpl::list<
103 #if LIBINT_SUPPORT_ONEBODYINTS
104  Overlap_1_1_sh,
105  Overlap_1_1_int,
106  Overlap_1_1_sh_x,
107  Overlap_1_1_int_x,
108  Overlap_1_1_sh_y,
109  Overlap_1_1_int_y,
110  Overlap_1_1_sh_z,
111  Overlap_1_1_int_z,
112  Kinetic_1_1_sh,
113  Kinetic_1_1_int,
114  Kinetic_1_1_sh_x,
115  Kinetic_1_1_int_x,
116  Kinetic_1_1_sh_y,
117  Kinetic_1_1_int_y,
118  Kinetic_1_1_sh_z,
119  Kinetic_1_1_int_z,
120  ElecPot_1_1_sh,
121  ElecPot_1_1_int,
122  CMultipole_1_1_sh,
123  CMultipole_1_1_int,
124  CMultipole_1_1_sh_x,
125  CMultipole_1_1_sh_y,
126  CMultipole_1_1_sh_z,
127  CMultipole_1_1_int_x,
128  CMultipole_1_1_int_y,
129  CMultipole_1_1_int_z,
130 #endif
131  TwoPRep_11_11_sq,
132  TwoPRep_11_11_int,
133  R12kG12_11_11_sq,
134  R12kG12_11_11_int,
135  R12kR12lG12_11_11_sq,
136  R12kR12lG12_11_11_int,
137  TiG12_11_11_sq,
138  TiG12_11_11_int,
139  G12TiG12_11_11_sq,
140  G12TiG12_11_11_int,
141  DivG12prime_xTx_11_11_sq,
142  DivG12prime_xTx_11_11_int,
143  DummySymmIntegral_11_11_sq,
144  DummySymmIntegral_11_11_int
146 
147 };
148 
149 #endif // header guard
Defaults definitions for various parameters assumed by Libint.
Definition: algebra.cc:23
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,#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:145
ArrayBraket< BFS, 2 > Result
This defines which Braket implementation to use.
Definition: braket.h:404
DefaultQuantumNumbers< int, 0 >::Result EmptySet
EmptySet is the type that describes null set of auxiliary indices.
Definition: quanta.h:405