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 00037 #if !defined(_LIN_TRANS_H_) 00038 #define _LIN_TRANS_H_ 1 00039 00040 #ifdef __cplusplus 00041 #define EXTERN_C extern "C" 00042 #else 00043 #define EXTERN_C 00044 #endif 00045 00046 EXTERN_C real dft_lin_respao(const BasisInfoStruct& bis, 00047 const Molecule& mol, 00048 const Dft::GridParams& gss, 00049 const real *dens, 00050 const real *vec, real* trans_vec, int nThreads); 00051 EXTERN_C real dft_lin_resp_mt(const BasisInfoStruct& bis, 00052 const Molecule& mol, 00053 const Dft::GridParams& gss, 00054 const real *dens, 00055 const real *vec, real* trans_vec); 00056 #endif