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 #ifndef ELECTRON_DYNAMICS_HEADER 00038 #define ELECTRON_DYNAMICS_HEADER 00039 00040 #include <string> 00041 00042 #include "realtype.h" 00043 00044 namespace ED { 00045 00046 struct Params 00047 { 00048 ergo_real max_time; 00049 ergo_real timestep; 00050 ergo_real dc_pulse_strength; 00051 ergo_real dc_pulse_time; 00052 ergo_real ac_pulse_max; 00053 ergo_real ac_pulse_omega; 00054 std::string field_type; 00055 00056 Params() 00057 : max_time(125), 00058 timestep(0.2), 00059 dc_pulse_strength(0.005), 00060 dc_pulse_time(10), 00061 ac_pulse_max(0.07), 00062 ac_pulse_omega(0.1), 00063 field_type("none") 00064 {} 00065 00066 }; 00067 00068 } /* End of namespace ED. */ 00069 00070 #endif