ergo
integrals_2el.h
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1/* Ergo, version 3.8, a program for linear scaling electronic structure
2 * calculations.
3 * Copyright (C) 2019 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
37#ifndef INTEGRALS_2EL_HEADER
38#define INTEGRALS_2EL_HEADER
39
40#include "basisinfo.h"
41
42namespace JK {
43
44struct Params
45{
62
64 threshold_J(1e-12),
65 threshold_K(1e-12),
68 use_fmm(1),
69 fmm_box_size(5.0),
79 {}
80
81};
82
83}
84
85#endif
Code for setting up basis functions starting from shells.
Definition: integral_info.h:142
double ergo_real
Definition: realtype.h:69
Definition: integrals_2el.h:45
ergo_real fmm_box_size
Definition: integrals_2el.h:52
ergo_real fmm_branch_splitter_extent_3
Definition: integrals_2el.h:56
int noOfThreads_J
Definition: integrals_2el.h:60
ergo_real fmm_branch_splitter_extent_2
Definition: integrals_2el.h:55
int use_fmm
Definition: integrals_2el.h:51
int use_differential_density
Definition: integrals_2el.h:50
ergo_real fmm_branch_splitter_extent_1
Definition: integrals_2el.h:54
Params()
Definition: integrals_2el.h:63
ergo_real multipole_threshold_factor
Definition: integrals_2el.h:49
int use_naive_fockmat_constr
Definition: integrals_2el.h:46
ergo_real threshold_J
Definition: integrals_2el.h:47
ergo_real fmm_branch_splitter_extent_5
Definition: integrals_2el.h:58
ergo_real exchange_box_size
Definition: integrals_2el.h:59
int noOfThreads_K
Definition: integrals_2el.h:61
int fmm_no_of_branches
Definition: integrals_2el.h:53
ergo_real fmm_branch_splitter_extent_4
Definition: integrals_2el.h:57
ergo_real threshold_K
Definition: integrals_2el.h:48