ergo
integrals_2el_boxed.h
Go to the documentation of this file.
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_BOXED_HEADER
39 #define INTEGRALS_2EL_BOXED_HEADER
40 
41 #include "integral_info.h"
42 #include "basisinfo.h"
43 #include "integrals_2el.h"
44 #include "basis_func_pair_list.h"
45 #include "csr_matrix.h"
46 
47 int
48 compute_JK_single_box(const BasisInfoStruct & basisInfo,
49  const IntegralInfo & integralInfo,
50  ergo_real* J,
51  ergo_real* K,
52  const ergo_real* dens,
53  ergo_real threshold);
54 
55 #endif
int compute_JK_single_box(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real *J, ergo_real *K, const ergo_real *dens, ergo_real threshold)
Definition: integrals_2el_boxed.cc:373
Functions for setting up lists of non-negligible basis function pairs, for 2-electron integrals...
double ergo_real
Definition: realtype.h:69
Compressed sparse row (CSR) matrix functionality.
Code for setting up basis functions starting from shells.
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:93
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
Definition: basisinfo.h:112
Parameters related to integral evaluation.