ergo
integrals_2el_K_kernel.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 
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 
46 int
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
double ergo_real
Definition: realtype.h:69
Code for various utilities used by 2-electron integral computation (i.e.
Compressed sparse row (CSR) matrix functionality.
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 organizing a given set of primitive Gaussian distributions (typically coming from basis func...
Definition: integral_info.h:147
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:93
Definition: csr_matrix.h:50
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
Definition: organize_distrs.h:121
Definition: integrals_2el_utils.h:52
Definition: integrals_2el_utils.h:85