00001 /* Ergo, version 3.7, a program for linear scaling electronic structure 00002 * calculations. 00003 * Copyright (C) 2018 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, 00004 * and Anastasia Kruchinina. 00005 * 00006 * This program is free software: you can redistribute it and/or modify 00007 * it under the terms of the GNU General Public License as published by 00008 * the Free Software Foundation, either version 3 of the License, or 00009 * (at your option) any later version. 00010 * 00011 * This program is distributed in the hope that it will be useful, 00012 * but WITHOUT ANY WARRANTY; without even the implied warranty of 00013 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 00014 * GNU General Public License for more details. 00015 * 00016 * You should have received a copy of the GNU General Public License 00017 * along with this program. If not, see <http://www.gnu.org/licenses/>. 00018 * 00019 * Primary academic reference: 00020 * Ergo: An open-source program for linear-scaling electronic structure 00021 * calculations, 00022 * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia 00023 * Kruchinina, 00024 * SoftwareX 7, 107 (2018), 00025 * <http://dx.doi.org/10.1016/j.softx.2018.03.005> 00026 * 00027 * For further information about Ergo, see <http://www.ergoscf.org>. 00028 */ 00029 00032 #if !defined(_XC_MATRIX_H_) 00033 #define _XC_MATRIX_H_ 1 00034 00035 #include "grid_reader.h" 00036 00037 EXTERN_C real dft_get_xc_mt(int nElectrons, const real* dmat, 00038 const BasisInfoStruct *bis, const Molecule *mol, 00039 const Dft::GridParams& gss, 00040 real* ksm, real* edfty); 00041 EXTERN_C real dft_get_uxc_mt(int nElectrons, 00042 const real* dmata, const real *dmatb, 00043 const BasisInfoStruct *bis, const Molecule *mol, 00044 const Dft::GridParams& gss, 00045 real* xca, real *xcb, real* edfty); 00046 00047 00048 #endif /* _XC_MATRIX_H_ */