ergo
integrals_2el_J_mm_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_J_MM_KERNEL_HEADER
39#define INTEGRALS_2EL_J_MM_KERNEL_HEADER
40
41#include "organize_distrs_mm.h"
42#include "integrals_2el_utils.h"
43
44int
46 const multipole_struct_large & branchMultipole,
47 const multipole_struct_small* multipoleList_1,
48 ergo_real* result_J_list, // NULL if not used
49 ResultMatContrib* resultMatContrib, // NULL if not used
50 ergo_real threshold,
51 int* largest_L_used_so_far, // optional output, NULL if not used
52 MMInteractor & interactor,
53 const MMLimitTable & mmLimitTable
54 );
55
56#endif
Definition multipole.h:69
Definition mm_limit_table.h:45
int do_multipole_interaction_between_2_boxes_branches(const distr_list_description_struct &distrDescription_1, const multipole_struct_large &branchMultipole, const multipole_struct_small *multipoleList_1, ergo_real *result_J_list, ResultMatContrib *resultMatContrib, ergo_real threshold, int *largest_L_used_so_far, MMInteractor &interactor, const MMLimitTable &mmLimitTable)
Definition integrals_2el_J_mm_kernel.cc:41
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 integrals_2el_utils.h:52
Definition organize_distrs_mm.h:63
Definition multipole_prep.h:52
Definition multipole_prep.h:62