ergo
integrals_2el_K_prep_groups.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_PREP_GROUPS_HEADER
39#define INTEGRALS_2EL_K_PREP_GROUPS_HEADER
40
41#include "organize_distrs.h"
42
43int prep_info_for_K(int maxCount,
44 distr_org_struct & org,
45 int distrCountCurrBox,
46 const ergo_real* multipoleNormVectorList,
47 const int* multipoleDegreeList,
48 const ergo_real* limitingFactorList,
49 const int* basisFuncGroupList1,
50 const int* basisFuncGroupList2);
51
52#endif
int prep_info_for_K(int maxCount, distr_org_struct &org, int distrCountCurrBox, const ergo_real *multipoleNormVectorList, const int *multipoleDegreeList, const ergo_real *limitingFactorList, const int *basisFuncGroupList1, const int *basisFuncGroupList2)
Definition: integrals_2el_K_prep_groups.cc:40
Code for organizing a given set of primitive Gaussian distributions (typically coming from basis func...
double ergo_real
Definition: realtype.h:69
Definition: organize_distrs.h:121