ergo
electron_dynamics.h
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1 /* Ergo, version 3.3, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2013 Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek.
4  *
5  * This program is free software: you can redistribute it and/or modify
6  * it under the terms of the GNU General Public License as published by
7  * the Free Software Foundation, either version 3 of the License, or
8  * (at your option) any later version.
9  *
10  * This program is distributed in the hope that it will be useful,
11  * but WITHOUT ANY WARRANTY; without even the implied warranty of
12  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13  * GNU General Public License for more details.
14  *
15  * You should have received a copy of the GNU General Public License
16  * along with this program. If not, see <http://www.gnu.org/licenses/>.
17  *
18  * Primary academic reference:
19  * Kohn−Sham Density Functional Theory Electronic Structure Calculations
20  * with Linearly Scaling Computational Time and Memory Usage,
21  * Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
22  * J. Chem. Theory Comput. 7, 340 (2011),
23  * <http://dx.doi.org/10.1021/ct100611z>
24  *
25  * For further information about Ergo, see <http://www.ergoscf.org>.
26  */
27 
28 #ifndef ELECTRON_DYNAMICS_HEADER
29 #define ELECTRON_DYNAMICS_HEADER
30 
31 #include <string>
32 
33 #include "realtype.h"
34 
35 namespace ED {
36 
37 struct Params
38 {
45  std::string field_type;
46 
47  Params()
48  : max_time(125),
49  timestep(0.2),
50  dc_pulse_strength(0.005),
51  dc_pulse_time(10),
52  ac_pulse_max(0.07),
53  ac_pulse_omega(0.1),
54  field_type("none")
55  {}
56 
57 };
58 
59 } /* End of namespace ED. */
60 
61 #endif
ergo_real ac_pulse_max
Definition: electron_dynamics.h:43
Definition: electron_dynamics.h:37
double ergo_real
Definition: realtype.h:53
ergo_real dc_pulse_time
Definition: electron_dynamics.h:42
ergo_real dc_pulse_strength
Definition: electron_dynamics.h:41
Definition: electron_dynamics.h:35
ergo_real ac_pulse_omega
Definition: electron_dynamics.h:44
std::string field_type
Definition: electron_dynamics.h:45
Params()
Definition: electron_dynamics.h:47
ergo_real max_time
Definition: electron_dynamics.h:39
ergo_real timestep
Definition: electron_dynamics.h:40