ergo
integrals_2el_J.h
Go to the documentation of this file.
1 /* Ergo, version 3.7, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2018 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program 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  * This program 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 this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
37 #ifndef INTEGRALS_2EL_J_HEADER
38 #define INTEGRALS_2EL_J_HEADER
39 
40 
41 #include "basisinfo.h"
42 #include "integrals_2el.h"
43 #include "basis_func_pair_list.h"
44 
45 
46 int
47 compute_J_by_boxes(const BasisInfoStruct & basisInfo,
48  const IntegralInfo & integralInfo,
49  const JK::Params& J_K_params,
50  ergo_real* J,
51  const ergo_real* dens);
52 
53 int
55  const IntegralInfo & integralInfo,
56  const JK::Params& J_K_params,
57  ergo_real* J,
58  const ergo_real* dens);
59 
60 int
62  const IntegralInfo & integralInfo,
63  const JK::Params& J_K_params,
64  const basis_func_index_pair_struct* basisFuncIndexPairList,
65  int basisFuncIndexPairCount,
66  const ergo_real* D_list,
67  ergo_real* result_J_list,
68  int noOfBasisFuncIndexPairs);
69 
70 
71 #endif
Functions for setting up lists of non-negligible basis function pairs, for 2-electron integrals...
double ergo_real
Definition: realtype.h:69
Definition: integrals_2el.h:44
int compute_J_by_boxes_nosymm(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::Params &J_K_params, ergo_real *J, const ergo_real *dens)
Definition: integrals_2el_J.cc:1800
int compute_J_by_boxes_linear(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::Params &J_K_params, const basis_func_index_pair_struct *basisFuncIndexPairList, int basisFuncIndexPairCount, const ergo_real *D_list, ergo_real *result_J_list, int noOfBasisFuncIndexPairs)
Computes the Coulomb interaction.
Definition: integrals_2el_J.cc:1260
Code for setting up basis functions starting from shells.
Definition: basis_func_pair_list.h:47
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:93
int compute_J_by_boxes(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::Params &J_K_params, ergo_real *J, const ergo_real *dens)
Definition: integrals_2el_J.cc:1728
Definition: basisinfo.h:112
Parameters related to integral evaluation.