ergo
basis_func_pair_list.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 BASIS_FUNC_PAIR_LIST_HEADER
39#define BASIS_FUNC_PAIR_LIST_HEADER
40
41#include <vector>
42
43#include "realtype.h"
44#include "integral_info.h"
45#include "basisinfo.h"
46
47typedef struct
48{
52
53int
55 const IntegralInfo & integralInfo,
56 ergo_real threshold,
57 ergo_real maxDensityMatrixElement,
58 std::vector<basis_func_index_pair_struct> & resultList);
59
60
61#endif
int get_basis_func_pair_list_2el(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real threshold, ergo_real maxDensityMatrixElement, std::vector< basis_func_index_pair_struct > &resultList)
Definition basis_func_pair_list.cc:119
Code for setting up basis functions starting from shells.
Contains coefficients needed for quick integral evaluation.
Definition integral_info.h:94
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
Definition of the main floating-point datatype used; the ergo_real type.
double ergo_real
Definition realtype.h:69
Definition basisinfo.h:112
Definition basis_func_pair_list.h:48
int index_1
Definition basis_func_pair_list.h:49
int index_2
Definition basis_func_pair_list.h:50