#include <string>#include <fstream>#include "QMCFlags.h"#include "QMCMolecule.h"#include "QMCBasisFunction.h"#include "QMCWavefunction.h"#include "QMCConfigIO.h"#include "QMCJastrowParameters.h"Go to the source code of this file.
Classes | |
| class | QMCInput |
| All input to a QMC calculation. More... | |
Variables | |
| 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().
1.5.6