ergo
basis_func_pair_list.h
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1 /* Ergo, version 3.4, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2014 Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek.
4  *
5  * This program is free software: you can redistribute it and/or modify
6  * it under the terms of the GNU General Public License as published by
7  * the Free Software Foundation, either version 3 of the License, or
8  * (at your option) any later version.
9  *
10  * This program is distributed in the hope that it will be useful,
11  * but WITHOUT ANY WARRANTY; without even the implied warranty of
12  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13  * GNU General Public License for more details.
14  *
15  * You should have received a copy of the GNU General Public License
16  * along with this program. If not, see <http://www.gnu.org/licenses/>.
17  *
18  * Primary academic reference:
19  * Kohn−Sham Density Functional Theory Electronic Structure Calculations
20  * with Linearly Scaling Computational Time and Memory Usage,
21  * Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
22  * J. Chem. Theory Comput. 7, 340 (2011),
23  * <http://dx.doi.org/10.1021/ct100611z>
24  *
25  * For further information about Ergo, see <http://www.ergoscf.org>.
26  */
27 
28 #ifndef BASIS_FUNC_PAIR_LIST_HEADER
29 #define BASIS_FUNC_PAIR_LIST_HEADER
30 
31 #include <vector>
32 
33 #include "realtype.h"
34 #include "integral_info.h"
35 #include "basisinfo.h"
36 
37 
38 
39 typedef struct
40 {
41  int index_1;
42  int index_2;
44 
45 int
47  const IntegralInfo & integralInfo,
48  ergo_real threshold,
49  ergo_real maxDensityMatrixElement,
50  std::vector<basis_func_index_pair_struct> & resultList);
51 
52 
53 #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:111
double ergo_real
Definition: realtype.h:53
int index_2
Definition: basis_func_pair_list.h:42
Definition: basis_func_pair_list.h:39
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:81
Definition: basisinfo.h:111
int index_1
Definition: basis_func_pair_list.h:41