ergo
dipole_moment.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#include "matrix_typedefs.h"
39#include "basisinfo.h"
40
41void
42get_dipole_moment(const symmMatrix & densityMatrix,
43 const BasisInfoStruct & basisInfo,
44 mat::SizesAndBlocks const & matrix_size_block_info,
45 std::vector<int> const & permutationHML,
46 const Molecule& molecule,
47 int logArea,
48 const char* label);
49
50void
52 const ergo_real* densityMatrix,
53 const BasisInfoStruct & basisInfo,
54 const Molecule& molecule,
55 int logArea,
56 const char* label);
57
Code for setting up basis functions starting from shells.
Representation of a molecule as a set of nuclei and total charge.
Definition molecule.h:87
Describes dimensions of matrix and its blocks on all levels.
Definition SizesAndBlocks.h:45
void get_dipole_moment(const symmMatrix &densityMatrix, const BasisInfoStruct &basisInfo, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, const Molecule &molecule, int logArea, const char *label)
Definition dipole_moment.cc:74
void get_dipole_moment_fullmat(int n, const ergo_real *densityMatrix, const BasisInfoStruct &basisInfo, const Molecule &molecule, int logArea, const char *label)
Definition dipole_moment.cc:91
Header file with typedefs for matrix and vector types.
double ergo_real
Definition realtype.h:69
Definition basisinfo.h:112
MatrixSymmetric< real, matri > symmMatrix
Definition test_LanczosSeveralLargestEig.cc:69