ergo
integrals_2el_J_mm_utils.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 
38 #ifndef INTEGRALS_2EL_J_MM_UTILS_HEADER
39 #define INTEGRALS_2EL_J_MM_UTILS_HEADER
40 
41 #include "integral_info.h"
42 #include "organize_distrs.h"
43 #include "organize_distrs_mm.h"
44 
45 int
47  ergo_real threshold,
48  const ergo_real* boxCenterCoords_1,
49  const ergo_real* boxCenterCoords_2,
50  ergo_real boxWidth,
51  const distr_org_struct & org_1,
52  const distr_org_mm_struct & org_mm_1,
53  const distr_org_struct & org_2,
54  const distr_org_mm_struct & org_mm_2);
55 
56 int
58  const distr_org_struct & org,
59  multipole_struct_small* result_multipoleList);
60 
61 #endif
double ergo_real
Definition: realtype.h:69
Code for organizing a given set of primitive Gaussian distributions (typically coming from basis func...
Definition: multipole_prep.h:61
int create_list_of_multipoles_for_box(const IntegralInfo &integralInfo, const distr_org_struct &org, multipole_struct_small *result_multipoleList)
Definition: integrals_2el_J_mm_utils.cc:120
Definition: organize_distrs_mm.h:46
int check_if_multipoles_can_be_used(const IntegralInfo &integralInfo, ergo_real threshold, const ergo_real *boxCenterCoords_1, const ergo_real *boxCenterCoords_2, ergo_real boxWidth, const distr_org_struct &org_1, const distr_org_mm_struct &org_mm_1, const distr_org_struct &org_2, const distr_org_mm_struct &org_mm_2)
Definition: integrals_2el_J_mm_utils.cc:44
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:93
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
Definition: organize_distrs.h:121
Code for organizing a given set of primitive Gaussian distributions (typically coming from basis func...