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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 xc_matrix.h contains the interface of xc_matrix.cc */
#if !defined(_XC_MATRIX_H_)
#define _XC_MATRIX_H_ 1
#include "grid_reader.h"
EXTERN_C real dft_get_xc_mt(int nElectrons, const real* dmat,
const BasisInfoStruct *bis, const Molecule *mol,
const Dft::GridParams& gss,
real* ksm, real* edfty);
EXTERN_C real dft_get_uxc_mt(int nElectrons,
const real* dmata, const real *dmatb,
const BasisInfoStruct *bis, const Molecule *mol,
const Dft::GridParams& gss,
real* xca, real *xcb, real* edfty);
#endif /* _XC_MATRIX_H_ */
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