ergo
integrals_1el_kinetic.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
37
38#ifndef INTEGRALS_1EL_KINETIC
39#define INTEGRALS_1EL_KINETIC
40
41
42#include "basisinfo.h"
43
44
46 const DistributionSpecStruct& prim2,
47 int coord,
48 ergo_real threshold);
49
51 ergo_real threshold,
52 ergo_real boxSize,
53 int* nvaluesList,
54 int** colindList,
55 ergo_real** valuesList);
56
57int compute_T_matrix_full(const BasisInfoStruct& basisInfo,
58 ergo_real threshold,
59 ergo_real* result);
60
61
62#endif
Code for setting up basis functions starting from shells.
ergo_real simplePrimTintegral(const DistributionSpecStruct &prim1, const DistributionSpecStruct &prim2, int coord, ergo_real threshold)
Computes the contribution to kinetic energy integral along the cartesian coordinate coord between two...
Definition integrals_1el_kinetic.cc:96
int compute_T_matrix_sparse_linear(const BasisInfoStruct &basisInfo, ergo_real threshold, ergo_real boxSize, int *nvaluesList, int **colindList, ergo_real **valuesList)
Definition integrals_1el_kinetic.cc:157
int compute_T_matrix_full(const BasisInfoStruct &basisInfo, ergo_real threshold, ergo_real *result)
Definition integrals_1el_kinetic.cc:284
double ergo_real
Definition realtype.h:69
Definition basisinfo.h:112
Definition basisinfo.h:50