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 30 /** @file xc_matrix.h contains the interface of xc_matrix.cc */ 31 32 #if !defined(_XC_MATRIX_H_) 33 #define _XC_MATRIX_H_ 1 34 35 #include "grid_reader.h" 36 37 EXTERN_C real dft_get_xc_mt(int nElectrons, const real* dmat, 38 const BasisInfoStruct *bis, const Molecule *mol, 39 const Dft::GridParams& gss, 40 real* ksm, real* edfty); 41 EXTERN_C real dft_get_uxc_mt(int nElectrons, 42 const real* dmata, const real *dmatb, 43 const BasisInfoStruct *bis, const Molecule *mol, 44 const Dft::GridParams& gss, 45 real* xca, real *xcb, real* edfty); 46 47 48 #endif /* _XC_MATRIX_H_ */ 49