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/* Ergo, version 3.8.2, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2023 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
* and Anastasia Kruchinina.
*
* This program is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program. If not, see <http://www.gnu.org/licenses/>.
*
* Primary academic reference:
* Ergo: An open-source program for linear-scaling electronic structure
* calculations,
* Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
* Kruchinina,
* SoftwareX 7, 107 (2018),
* <http://dx.doi.org/10.1016/j.softx.2018.03.005>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
/** @file operator_matrix.h
@brief Functions for computing the matrix of a
dipole/quadrupole/etc operator. Full and sparse versions.
@author: Elias Rudberg <em>responsible</em>
*/
#ifndef OPERATOR_MATRIX_HEADER
#define OPERATOR_MATRIX_HEADER
#include "integral_info.h"
#include "basisinfo.h"
int compute_overlap_matrix(const BasisInfoStruct & basisInfoA,
const BasisInfoStruct & basisInfoB,
ergo_real* result);
int compute_operator_matrix_full(const BasisInfoStruct & basisInfoA,
const BasisInfoStruct & basisInfoB,
int pow_x,
int pow_y,
int pow_z,
ergo_real* result);
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);
#endif
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