ergo
SCF_statistics.h
Go to the documentation of this file.
1 /* Ergo, version 3.2, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2012 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 SCF_STATISTICS_HEADER
29 #define SCF_STATISTICS_HEADER
30 #include <map>
31 #include "utilities.h"
32 
33 struct SCF_timer {
34  SCF_timer();
35  void stop();
38  double elapsedTimeWall;
39 private:
42  double startTimeWall;
44 };
45 
46 
48  typedef std::map<std::string, SCF_timer> TimerMap;
49  typedef std::map<std::string, double> ValueMap;
50  public:
51  void start_timer(std::string identifier);
52  void stop_timer(std::string identifier);
53  void add_value(std::string identifier, double value);
54  void add_values( ValueMap & values_to_add);
55  void output_mfile(std::string name);
56  protected:
59  private:
60  void output_value( std::ofstream & os, std::string id, double value);
61 
62 };
63 
64 
65 
66 
67 #endif
68