ergo
integrals_2el_K.h
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1/* Ergo, version 3.8.2, a program for linear scaling electronic structure
2 * calculations.
3 * Copyright (C) 2023 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
36
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
44int
45compute_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
53int
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
Code for setting up basis functions starting from shells.
Contains coefficients needed for quick integral evaluation.
Definition integral_info.h:94
Compressed sparse row (CSR) matrix functionality.
Parameters related to integral evaluation.
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
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
double ergo_real
Definition realtype.h:69
Definition basisinfo.h:112
Definition integral_info.h:148
Definition integrals_2el.h:45
Definition csr_matrix.h:51