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