ergo
integrals_2el_coulomb.h
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1 /* Ergo, version 3.2, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2012 Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek.
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 3 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  * Primary academic reference:
19  * Kohn−Sham Density Functional Theory Electronic Structure Calculations
20  * with Linearly Scaling Computational Time and Memory Usage,
21  * Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
22  * J. Chem. Theory Comput. 7, 340 (2011),
23  * <http://dx.doi.org/10.1021/ct100611z>
24  *
25  * For further information about Ergo, see <http://www.ergoscf.org>.
26  */
27 
28 #ifndef INTEGRALS_2EL_COULOMB_HEADER
29 #define INTEGRALS_2EL_COULOMB_HEADER
30 
31 
32 #include "basisinfo.h"
33 #include "integrals_2el.h"
34 #include "basis_func_pair_list.h"
35 
36 
37 int
38 compute_J_by_boxes(const BasisInfoStruct & basisInfo,
39  const IntegralInfo* integralInfo,
40  const JK::Params& J_K_params,
41  ergo_real* J,
42  const ergo_real* dens);
43 
44 int
46  const IntegralInfo* integralInfo,
47  const JK::Params& J_K_params,
48  ergo_real* J,
49  const ergo_real* dens);
50 
51 int
53  const IntegralInfo* integralInfo,
54  const JK::Params& J_K_params,
55  const basis_func_index_pair_struct* basisFuncIndexPairList,
56  int basisFuncIndexPairCount,
57  const ergo_real* D_list,
58  ergo_real* result_J_list,
59  int noOfBasisFuncIndexPairs);
60 
61 
62 #endif