ergo
integrals_1el_kinetic.h
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1 /* Ergo, version 3.3, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2013 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 INTEGRALS_1EL_KINETIC
29 #define INTEGRALS_1EL_KINETIC
30 
31 
32 #include "basisinfo.h"
33 
34 
35 
36 int compute_T_matrix_sparse(const BasisInfoStruct& basisInfo,
37  ergo_real threshold,
38  int n,
39  int* nvaluesList,
40  int** colindList,
41  ergo_real** valuesList);
42 
43 int compute_T_matrix_full(const BasisInfoStruct& basisInfo,
44  ergo_real threshold,
45  ergo_real* result);
46 
47 
48 #endif
double ergo_real
Definition: realtype.h:53
int compute_T_matrix_full(const BasisInfoStruct &basisInfo, ergo_real threshold, ergo_real *result)
Definition: integrals_1el_kinetic.cc:266
int compute_T_matrix_sparse(const BasisInfoStruct &basisInfo, ergo_real threshold, int n, int *nvaluesList, int **colindList, ergo_real **valuesList)
Definition: integrals_1el_kinetic.cc:146
Definition: basisinfo.h:111