ergo
integrals_1el_kinetic.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_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 
57 int compute_T_matrix_full(const BasisInfoStruct& basisInfo,
58  ergo_real threshold,
59  ergo_real* result);
60 
61 
62 #endif
double ergo_real
Definition: realtype.h:69
int compute_T_matrix_full(const BasisInfoStruct &basisInfo, ergo_real threshold, ergo_real *result)
Definition: integrals_1el_kinetic.cc:284
Code for setting up basis functions starting from shells.
Definition: basisinfo.h:50
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
Definition: basisinfo.h:112