ergo
operator_matrix.h
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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 OPERATOR_MATRIX_HEADER
39 #define OPERATOR_MATRIX_HEADER
40 
41 #include "integral_info.h"
42 #include "basisinfo.h"
43 
44 
45 int compute_overlap_matrix(const BasisInfoStruct & basisInfoA,
46  const BasisInfoStruct & basisInfoB,
47  ergo_real* result);
48 
49 int compute_operator_matrix_full(const BasisInfoStruct & basisInfoA,
50  const BasisInfoStruct & basisInfoB,
51  int pow_x,
52  int pow_y,
53  int pow_z,
54  ergo_real* result);
55 
56 int compute_operator_matrix_sparse(const BasisInfoStruct & basisInfoA,
57  const BasisInfoStruct & basisInfoB,
58  int pow_x,
59  int pow_y,
60  int pow_z,
61  int n_A,
62  int n_B,
63  std::vector<int> & nvaluesList,
64  std::vector< std::vector<int> > & colindList,
65  std::vector< std::vector<ergo_real> > & valuesList);
66 
67 
68 #endif
double ergo_real
Definition: realtype.h:69
int compute_overlap_matrix(const BasisInfoStruct &basisInfoA, const BasisInfoStruct &basisInfoB, ergo_real *result)
Definition: operator_matrix.cc:324
Code for setting up basis functions starting from shells.
int compute_operator_matrix_full(const BasisInfoStruct &basisInfoA, const BasisInfoStruct &basisInfoB, int pow_x, int pow_y, int pow_z, ergo_real *result)
Definition: operator_matrix.cc:60
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
Definition: basisinfo.h:112
int compute_operator_matrix_sparse(const BasisInfoStruct &basisInfoA, const BasisInfoStruct &basisInfoB, int pow_x, int pow_y, int pow_z, int n_A, int n_B, std::vector< int > &nvaluesList, std::vector< std::vector< int > > &colindList, std::vector< std::vector< ergo_real > > &valuesList)
computes the matrix of a dipole/quadrupole/etc operator.
Definition: operator_matrix.cc:116