1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
|
/* Ergo, version 3.8, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
* and Anastasia Kruchinina.
*
* This program is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program. If not, see <http://www.gnu.org/licenses/>.
*
* Primary academic reference:
* Ergo: An open-source program for linear-scaling electronic structure
* calculations,
* Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
* Kruchinina,
* SoftwareX 7, 107 (2018),
* <http://dx.doi.org/10.1016/j.softx.2018.03.005>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
/** @file basis_func_pair_list.h
@brief Functions for setting up lists of non-negligible basis
function pairs, for 2-electron integrals.
@author: Elias Rudberg <em>responsible</em>
*/
#ifndef BASIS_FUNC_PAIR_LIST_HEADER
#define BASIS_FUNC_PAIR_LIST_HEADER
#include <vector>
#include "realtype.h"
#include "integral_info.h"
#include "basisinfo.h"
typedef struct
{
int index_1;
int index_2;
} basis_func_index_pair_struct;
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);
#endif
|
