ergo
integrals_2el_K_kernel.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
38#ifndef INTEGRALS_2EL_K_KERNEL_HEADER
39#define INTEGRALS_2EL_K_KERNEL_HEADER
40
41#include "integral_info.h"
42#include "csr_matrix.h"
43#include "organize_distrs.h"
44#include "integrals_2el_utils.h"
45
46int
48 const JK::ExchWeights & CAM_params,
49 int maxNoOfMonomials,
50 csr_matrix_struct* K_CSR_shared, // NULL if not used
51 ResultMatContrib* resultMatContrib, // NULL if not used
52 const csr_matrix_struct* dens_CSR,
53 int symmetryFlag,
54 const distr_org_struct & distr_org_struct_1,
55 const distr_org_struct & distr_org_struct_2,
56 int interactionWithSelf,
57 ergo_real threshold,
58 JK_contribs_buffer_struct* bufferStructPtr,
59 int use_multipole_screening_for_clusters,
60 ergo_real boxDistance);
61
62#endif
Contains coefficients needed for quick integral evaluation.
Definition integral_info.h:94
Compressed sparse row (CSR) matrix functionality.
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
int get_K_contribs_from_2_interacting_boxes(const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, int maxNoOfMonomials, csr_matrix_struct *K_CSR_shared, ResultMatContrib *resultMatContrib, const csr_matrix_struct *dens_CSR, int symmetryFlag, const distr_org_struct &distr_org_struct_1, const distr_org_struct &distr_org_struct_2, int interactionWithSelf, ergo_real threshold, JK_contribs_buffer_struct *bufferStructPtr, int use_multipole_screening_for_clusters, ergo_real boxDistance)
Definition integrals_2el_K_kernel.cc:96
Code for various utilities used by 2-electron integral computation (i.e.
Code for organizing a given set of primitive Gaussian distributions (typically coming from basis func...
double ergo_real
Definition realtype.h:69
Definition integral_info.h:148
Definition integrals_2el_utils.h:85
Definition integrals_2el_utils.h:52
Definition csr_matrix.h:51
Definition organize_distrs.h:121