SCF_statistics.h

Go to the documentation of this file.
00001 /* Ergo, version 3.2, a program for linear scaling electronic structure
00002  * calculations.
00003  * Copyright (C) 2012 Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek.
00004  * 
00005  * This program is free software: you can redistribute it and/or modify
00006  * it under the terms of the GNU General Public License as published by
00007  * the Free Software Foundation, either version 3 of the License, or
00008  * (at your option) any later version.
00009  * 
00010  * This program is distributed in the hope that it will be useful,
00011  * but WITHOUT ANY WARRANTY; without even the implied warranty of
00012  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
00013  * GNU General Public License for more details.
00014  * 
00015  * You should have received a copy of the GNU General Public License
00016  * along with this program.  If not, see <http://www.gnu.org/licenses/>.
00017  * 
00018  * Primary academic reference:
00019  * Kohn−Sham Density Functional Theory Electronic Structure Calculations 
00020  * with Linearly Scaling Computational Time and Memory Usage,
00021  * Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
00022  * J. Chem. Theory Comput. 7, 340 (2011),
00023  * <http://dx.doi.org/10.1021/ct100611z>
00024  * 
00025  * For further information about Ergo, see <http://www.ergoscf.org>.
00026  */
00027 
00028 #ifndef SCF_STATISTICS_HEADER
00029 #define SCF_STATISTICS_HEADER
00030 #include <map>
00031 #include "utilities.h"
00032 
00033 struct SCF_timer {
00034   SCF_timer();
00035   void stop();
00036   double elapsedTimeCPU_sys;
00037   double elapsedTimeCPU_usr;
00038   double elapsedTimeWall;  
00039 private:
00040   double startTimeCPU_sys;
00041   double startTimeCPU_usr;
00042   double startTimeWall;
00043   bool stopped_already;
00044 };
00045 
00046 
00047 class SCF_statistics {
00048   typedef std::map<std::string, SCF_timer> TimerMap;  
00049   typedef std::map<std::string, double> ValueMap;  
00050  public:  
00051   void start_timer(std::string identifier);
00052   void stop_timer(std::string identifier);
00053   void add_value(std::string identifier, double value);
00054   void add_values( ValueMap & values_to_add);
00055   void output_mfile(std::string name);
00056  protected:
00057   TimerMap timers;
00058   ValueMap values;  
00059  private:
00060   void output_value( std::ofstream & os, std::string id, double value);
00061 
00062 };
00063 
00064 
00065 
00066 
00067 #endif
00068 

Generated on Wed Nov 21 09:32:38 2012 for ergo by  doxygen 1.4.7