ergo
integrals_2el_K.h
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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_K_HEADER
38 #define INTEGRALS_2EL_K_HEADER
39 
40 #include "basisinfo.h"
41 #include "integrals_2el.h"
42 #include "csr_matrix.h"
43 
44 int
45 compute_K_by_boxes(const BasisInfoStruct & basisInfo,
46  const IntegralInfo & integralInfo,
47  const JK::ExchWeights & CAM_params_in,
48  const JK::Params& J_K_params,
49  csr_matrix_struct* K_CSR,
50  csr_matrix_struct* densCSR,
51  int symmetryFlag);
52 
53 int
55  const IntegralInfo & integralInfo,
56  const JK::ExchWeights & CAM_params_in,
57  const JK::Params& J_K_params,
58  ergo_real* K_dense,
59  const ergo_real* D_dense,
60  int symmetryFlag);
61 
62 #endif
int compute_K_by_boxes(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params_in, const JK::Params &J_K_params, csr_matrix_struct *K_CSR, csr_matrix_struct *densCSR, int symmetryFlag)
Definition: integrals_2el_K.cc:679
double ergo_real
Definition: realtype.h:69
Definition: integrals_2el.h:44
Compressed sparse row (CSR) matrix functionality.
Code for setting up basis functions starting from shells.
Definition: integral_info.h:147
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:93
Definition: csr_matrix.h:50
Definition: basisinfo.h:112
int compute_K_by_boxes_dense(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params_in, const JK::Params &J_K_params, ergo_real *K_dense, const ergo_real *D_dense, int symmetryFlag)
Definition: integrals_2el_K.cc:1161
Parameters related to integral evaluation.