ergo
operator_matrix.h
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1/* Ergo, version 3.8, a program for linear scaling electronic structure
2 * calculations.
3 * Copyright (C) 2019 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
45int compute_overlap_matrix(const BasisInfoStruct & basisInfoA,
46 const BasisInfoStruct & basisInfoB,
47 ergo_real* result);
48
50 const BasisInfoStruct & basisInfoB,
51 int pow_x,
52 int pow_y,
53 int pow_z,
54 ergo_real* result);
55
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
Code for setting up basis functions starting from shells.
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
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
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
int compute_overlap_matrix(const BasisInfoStruct &basisInfoA, const BasisInfoStruct &basisInfoB, ergo_real *result)
Definition: operator_matrix.cc:324
double ergo_real
Definition: realtype.h:69
Definition: basisinfo.h:112