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/* Ergo, version 3.5, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2016 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
* and Anastasia Kruchinina.
*
* This program is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program. If not, see <http://www.gnu.org/licenses/>.
*
* Primary academic reference:
* KohnâSham Density Functional Theory Electronic Structure Calculations
* with Linearly Scaling Computational Time and Memory Usage,
* Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
* J. Chem. Theory Comput. 7, 340 (2011),
* <http://dx.doi.org/10.1021/ct100611z>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
#include <stdexcept>
#include <fstream>
#include "SCF_statistics.h"
SCF_timer::SCF_timer()
: stopped_already(false) {
startTimeWall = Util::TimeMeter::get_wall_seconds();
Util::TimeMeter::get_current_cpu_times(startTimeCPU_usr, startTimeCPU_sys);
}
void SCF_timer::stop() {
if (stopped_already)
throw std::runtime_error("Attempt to stop timer already stopped.");
elapsedTimeWall = Util::TimeMeter::get_wall_seconds() - startTimeWall;
double stopTimeCPU_sys, stopTimeCPU_usr;
Util::TimeMeter::get_current_cpu_times(stopTimeCPU_usr, stopTimeCPU_sys);
elapsedTimeCPU_sys = stopTimeCPU_sys - startTimeCPU_sys;
elapsedTimeCPU_usr = stopTimeCPU_usr - startTimeCPU_usr;
stopped_already = true;
}
void SCF_statistics::start_timer(std::string identifier) {
timers[identifier] = SCF_timer();
}
void SCF_statistics::stop_timer(std::string identifier) {
if ( timers.find(identifier) == timers.end() )
throw std::runtime_error("Attempt to stop timer not in timer map.");
timers[identifier].stop();
}
void SCF_statistics::add_value(std::string identifier, double value) {
if ( values.find(identifier) != values.end() )
throw std::runtime_error("Attempt to add value already in value map.");
values[identifier] = value;
}
void SCF_statistics::add_values( ValueMap & values_to_add) {
ValueMap::const_iterator it;
for ( it=values_to_add.begin() ; it != values_to_add.end(); it++ )
values[it->first] = it->second;
}
void SCF_statistics::output_mfile(std::string name) {
std::string m_name = name + ".m";
std::ofstream os(m_name.c_str());
// First output the names of all variables as one big comment
os << "%% SCF_statistics, list of all variables " << std::endl;
{
os << "%% Timers: " << std::endl;
TimerMap::const_iterator it;
for ( it=timers.begin() ; it != timers.end(); it++ ) {
std::string s = (*it).first;
std::string s_wall = s + "_walltime";
std::string s_cpu_sys = s + "_cpu_sys";
std::string s_cpu_usr = s + "_cpu_usr";
os << "% " << s_wall << std::endl;
os << "% " << s_cpu_sys << std::endl;
os << "% " << s_cpu_usr << std::endl;
}
}
{
os << "%% Other values: " << std::endl;
ValueMap::const_iterator it;
for ( it=values.begin() ; it != values.end(); it++ ) {
std::string s = (*it).first;
os << "% " << s << std::endl;
}
}
os << "%" << std::endl << std::endl;
// Now output the values
os << "%% SCF_statistics timers " << std::endl;
{
TimerMap::const_iterator it;
for ( it=timers.begin() ; it != timers.end(); it++ ) {
std::string s = (*it).first;
std::string s_wall = s + "_walltime";
std::string s_cpu_sys = s + "_cpu_sys";
std::string s_cpu_usr = s + "_cpu_usr";
double time_cpu_sys = (*it).second.elapsedTimeCPU_sys;
double time_cpu_usr = (*it).second.elapsedTimeCPU_usr;
double time_wall = (*it).second.elapsedTimeWall;
output_value( os, s_wall , time_wall );
output_value( os, s_cpu_sys, time_cpu_sys );
output_value( os, s_cpu_usr, time_cpu_usr );
}
}
os << "%% SCF_statistics other values " << std::endl;
{
ValueMap::const_iterator it;
for ( it=values.begin() ; it != values.end(); it++ ) {
std::string s = (*it).first;
double value = (*it).second;
output_value( os, s, value );
}
}
}
void SCF_statistics::output_value( std::ofstream & os,
std::string id,
double value ) {
os << "if ( ~exist( '" << id << "' ) )" << std::endl;
os << " " << id << " = [];" << std::endl;
os << "end" << std::endl;
os << id << " = [" << id << " " << value << "];"
<< std::endl;
}
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