QMcBeaver.cpp File Reference

#include <iostream>
#include <string>
#include <signal.h>
#include "QMCManager.h"

Go to the source code of this file.

Enumerations
enum	signalChannels { CHANNEL1 = SIGURG, CHANNEL2 = 40 }
Functions
void	qmcbeaver ()
void	atExitCallback ()
void	atSignalCallback (int sig)
void	printCompileInfo (ostream &strm)
int	main (int argcTemp, char *argvTemp[])
Variables
static const bool	showExtraHeaders = !false
QMCInput	globalInput
int	argc
char **	argv

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Enumeration Type Documentation

enum signalChannels

Enumerator:

CHANNEL1
CHANNEL2

Definition at line 55 of file QMcBeaver.cpp.

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Function Documentation

void atExitCallback

(

)

Definition at line 311 of file QMcBeaver.cpp.

Referenced by main().

void atSignalCallback

(

int

sig

)

Definition at line 319 of file QMcBeaver.cpp.

References CHANNEL1, CHANNEL2, QMCManager::receiveSignal(), SIG_INCREASE, SIG_QUIT, and SIG_REDUCE.

Referenced by main().

int main	(	int	argcTemp,
		char *	argvTemp[]
	)

Definition at line 101 of file QMcBeaver.cpp.

References argc, argv, atExitCallback(), atSignalCallback(), CHANNEL1, CHANNEL2, and qmcbeaver().

void printCompileInfo

(

ostream &

strm

)

Definition at line 59 of file QMcBeaver.cpp.

References CHANNEL1, and CHANNEL2.

Referenced by qmcbeaver().

void qmcbeaver

(

)

Definition at line 179 of file QMcBeaver.cpp.

References QMCFlags::a_diag, argc, argv, QMCFlags::base_file_name, QMCFlags::calculate_bf_density, QMCFlags::checkout_file_name, QMCFlags::equilibrate_every_opt_step, QMCManager::finalize(), QMCInput::flags, QMCManager::getResultsOutputStream(), QMCManager::initialize(), QMCFlags::max_optimize_Psi_steps, QMCFlags::my_rank, QMCFlags::nuclear_derivatives, QMCManager::optimize(), QMCFlags::optimize_Psi, printCompileInfo(), QMCInput::read(), QMCManager::resetTimers(), QMCManager::run(), QMCFlags::set_debug, showExtraHeaders, Stopwatch::start(), Stopwatch::stop(), QMCManager::writeBFDensity(), QMCManager::writeForces(), QMCManager::writeRestart(), QMCManager::writeTimingData(), QMCFlags::zero_out_checkpoint_statistics, and QMCManager::zeroOut().

Referenced by main().

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Variable Documentation

int argc

Definition at line 43 of file QMcBeaver.cpp.

Referenced by main(), and qmcbeaver().

char** argv

Definition at line 44 of file QMcBeaver.cpp.

Referenced by main(), and qmcbeaver().

QMCInput globalInput

Definition at line 28 of file QMcBeaver.cpp.

Referenced by QMCSlater::allocateIteration(), QMCWalker::branchRecommended(), QMCPotential_Energy::calc_P_ee(), QMCSCFJastrow::calculate_CorrelatedSampling(), QMCSCFJastrow::calculate_OrbitalDerivatives(), QMCWalker::calculateDerivatives(), QMCWalker::calculateObservables(), QMCWalker::calculateReverseGreensFunctionUmrigar93AcceleratedSampling(), QMCManager::checkConvergenceBasedTerminationCriteria(), QMCFlags::checkFlags(), QMCManager::checkMaxStepsTerminationCriteria(), QMCManager::checkMaxTimeTerminationCriteria(), QMCSCFJastrow::checkParameterDerivatives(), QMCThreeBodyJastrow::collectForPair(), QMCJastrowElectronElectron::collectForPair(), QMCWalker::createChildWalkers(), QMCManager::equilibration_step(), QMCSurfer::equipotentialSurface(), QMCJastrowElectronNuclear::evaluate(), QMCJastrow::evaluate(), CambridgeThreeBodyCorrelationFunction::evaluate(), Cambridge2CorrelationFunction::evaluate(), QMCPotential_Energy::evaluatePsuedoPotential(), QMCManager::finalize(), QMCManager::finalizeOutputs(), QMCManager::gatherDensities(), QMCManager::gatherHistograms(), QMCThreeBodyCorrelationFunctionParameters::gaussianParamDepMatrix(), QMCEigenSearch::get_a_diag(), Williamson2CorrelationFunction::get_p2_xa(), CambridgeThreeBodyCorrelationFunction::get_p2_xa(), Anderson2CorrelationFunction::get_p2_xa(), Williamson2CorrelationFunction::get_p3_xxa(), CambridgeThreeBodyCorrelationFunction::get_p3_xxa(), Anderson2CorrelationFunction::get_p3_xxa(), Williamson2CorrelationFunction::get_p_a(), CambridgeThreeBodyCorrelationFunction::get_p_a(), Anderson2CorrelationFunction::get_p_a(), QMCManager::getInputData(), QMCJastrowParameters::getJWParameters(), QMCWalkerData::getModifiedLocalEnergy(), QMCWavefunction::getNumberCIParameters(), QMCJastrowParameters::getNumberEdnEdnParameters(), QMCJastrowParameters::getNumberEEParameters(), QMCJastrowParameters::getNumberEupEdnParameters(), QMCJastrowParameters::getNumberEupEupParameters(), QMCJastrowParameters::getNumberNEdnEdnParameters(), QMCJastrowParameters::getNumberNEParameters(), QMCJastrowParameters::getNumberNEupEdnParameters(), QMCJastrowParameters::getNumberNEupEupParameters(), QMCWavefunction::getNumberORParameters(), QMCWavefunction::getORParameters(), QMCDerivativeProperties::getParameterGradient(), QMCDerivativeProperties::getParameterHamiltonian(), QMCDerivativeProperties::getParameterHessian(), QMCDerivativeProperties::getParameterOverlap(), QMCEigenSearch::getParameters(), QMCDerivativeProperties::getParameterValue(), QMCWalker::ID(), QMCWalkerData::initialize(), QMCPotential_Energy::initialize(), QMCManager::initialize(), QMCJastrowElectronNuclear::initialize(), QMCJastrowElectronElectron::initialize(), QMCJastrow::initialize(), QMCManager::initializeCalculationState(), QMCManager::initializeMPI(), QMCManager::initializeOutputs(), CambridgeThreeBodyCorrelationFunction::initializeParameters(), Cambridge2CorrelationFunction::initializeParameters(), QMCWalker::initializePropagation(), QMCThreeBodyCorrelationFunctionParameters::initializeThreeBodyCorrelationFunctionParameters(), QMCSurfer::interparticleDistanceMatrix(), QMCLinearizeStepLength::isLinear(), QMCThreeBodyJastrow::jastrowOnGrid(), QMCJastrowElectronNuclear::jastrowOnGrid(), QMCJastrowElectronElectron::jastrowOnGrid(), QMCSurfer::mainMenu(), QMCThreeBodyCorrelationFunctionParameters::makeParamDepMatrix(), QMCWalker::moveElectronsUmrigar93AcceleratedSampling(), operator<<(), QMCJastrowParameters::operator=(), QMCManager::optimize(), QMCLineSearch::optimize(), QMCEigenSearch::optimize(), QMCCorrelatedSamplingVMCOptimization::optimize(), QMCThreeBodyJastrow::packageDerivatives(), QMCJastrowParameters::print(), CambridgeThreeBodyCorrelationFunction::print(), QMCInput::printAISummary(), QMCWalker::processPropagation(), QMCRun::propagateWalkers(), QMCPropertyArrays::QMCPropertyArrays(), QMCRun::randomlyInitializeWalkers(), QMCWavefunction::read(), QMCJastrowParameters::read(), QMCRun::readXML(), QMCProperties::readXML(), QMCManager::readXML(), QMCLinearizeStepLength::rescalingJCP(), QMCLinearizeStepLength::rescalingPRL(), QMCWalker::reweight_walker(), QMCManager::run(), QMCSurfer::scanEnergies(), QMCManager::sendAllProcessorsACommand(), QMCManager::sendAllProcessorsInputFileName(), CambridgeThreeBodyCorrelationFunction::setElectron(), QMCThreeBodyCorrelationFunctionParameters::setFreeParameters(), QMCJastrowParameters::setJWParameters(), QMCWavefunction::setORParameters(), QMCRun::step(), QMCSurfer::surfaceExplorer(), QMCThreeBodyCorrelationFunctionParameters::totalDerivativesToFree(), QMCRun::toXML(), QMCPropertyArrays::toXML(), QMCProperties::toXML(), QMCSlater::update_Ds(), QMCThreeBodyJastrow::updateAll(), QMCJastrowElectronElectron::updateAll(), QMCWalkerData::updateDistances(), QMCManager::updateEffectiveTimeStep(), QMCManager::updateEstimatedEnergy(), QMCThreeBodyJastrow::updateOne(), QMCJastrowElectronElectron::updateOne(), QMCManager::updateTrialEnergy(), QMCManager::writeBFDensity(), QMCManager::writeCheckpoint(), QMCWalkerData::writeConfigs(), QMCManager::writeElectronDensityHistograms(), QMCManager::writeEnergyResultsHeader(), QMCManager::writeEnergyResultsSummary(), QMCManager::writeForces(), QMCManager::writeRestart(), QMCManager::writeTimingData(), QMCManager::writeTransientProperties(), and QMCPropertyArrays::zeroOut().

const bool showExtraHeaders = !false [static]

Definition at line 26 of file QMcBeaver.cpp.

Referenced by qmcbeaver().