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 * KohnâSham 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