QMCWalkerData Class Reference

The QMCWalkerData data type is meant to hold all the information calculated by QMCFunction that is useful to QMCWalker. More...

#include <QMCWalkerData.h>

List of all members.

Public Member Functions

QMCWalkerData ()

The QMCWalkerData data type is meant to hold all the information calculated by QMCFunction that is useful to QMCWalker.

~QMCWalkerData ()

void initialize (int numDimensions, int numNucForceDim1, int numNucForceDim2)

void partialCopy (const QMCWalkerData &rhs)

When we're proposing a trial move, we need to save some data from the original position.

bool isSingular ()

double getModifiedLocalEnergy ()

void zero ()

void writeConfigs (Array2D< double > &Positions, double weight)

void updateDistances (Array2D< double > &R)

Once we've moved an electron, we want to update the arrays in QMCWalkerData which contain the interparticle distances, as well as electron-electron unit vectors.

Public Attributes

int whichE

When we're updating all electrons, whichE will be set to -1.

Array2D< double > rij

Several parts of the code use the interparticle distances and unit vectors, so we only want to calculate them once.

Array3D< double > rij_uvec

Array2D< double > riA

Array3D< double > riA_uvec

Array1D< Array2D< double > > Dc_invA

These are raw data for the calculation of the determinant part of the wavefunction.

Array1D< Array2D< double > > Dc_invB

Array2D< qmcfloat > D_xxA

Array2D< qmcfloat > D_xxB

Array1D< Array2D< qmcfloat > > D_xA

Array1D< Array2D< qmcfloat > > D_xB

Array1D< double > DcA

Array1D< double > DcB

Array1D< double > rDc_xxA

Array1D< double > rDc_xxB

Array3D< double > rDc_xA

Array3D< double > rDc_xB

Array1D< double > Chi_DensityA

Array1D< double > Chi_DensityB

Array2D< double > Uij

These are the raw data specifically from the Jastrow part of the wavefunction.

Array3D< double > Uij_x

$\nabla\ln(J)=\nabla\sum{u_{i,j}(r_{i,j})}$

Array2D< double > Uij_xx

$\nabla^2\ln(J)=\nabla^2\sum{u_{i,j}(r_{i,j})}$

Array2D< double > UiA

Array3D< double > UiA_x

Array2D< double > UiA_xx

Array2D< double > UijA

Array1D< Array2D< double > > UijA_x1

Array1D< Array2D< double > > UijA_x2

Array2D< double > UijA_xx

QMCDouble D

These are intermediate data specifically from the determinant part of the wavefunction.

Array2D< double > D_x

double D_xx

double U

These are the intermediate data specifically from the Jastrow part of the wavefunction.

Array2D< double > U_x

double U_xx

double localEnergy

These are the final values for the wavefunction.

double kineticEnergy

double potentialEnergy

double neEnergy

double eeEnergy

QMCDouble psi

Array2D< double > gradPsiRatio

Gets the ratio of the wavefunction gradient to the wavefunction value at the last evaluated electronic configuration.

Array2D< double > modifiedGradPsiRatio

Gets a modified version of the ratio of the wavefunction gradient to the wavefunction value at the last evaluated electronic configuration.

double modificationRatio

bool singular

This is set to true if there is any known numerical problem with the wavefunction.

Array2D< double > nuclearDerivatives

This holds derivatives of the Hamiltonian (Hellman-Feynmann theorem) evaluated with respect to each nucleus.

Array1D< double > chiDensity

Array1D< double > cs_LocalEnergy

Array1D< double > cs_Weights

Array1D< double > rp_a

Array1D< double > p3_xxa

Friends

ostream & operator<< (ostream &strm, const QMCWalkerData &rhs)

Detailed Description

The QMCWalkerData data type is meant to hold all the information calculated by QMCFunction that is useful to QMCWalker.

This should in effect decouple QMCFunction and QMCWalker from each other enabling QMCFunction to be treated a little bit differently without significant modifications to QMCWalker.

Definition at line 33 of file QMCWalkerData.h.

Constructor & Destructor Documentation

QMCWalkerData::QMCWalkerData ( )

The QMCWalkerData data type is meant to hold all the information calculated by QMCFunction that is useful to QMCWalker.

This should in effect decouple QMCFunction and QMCWalker from each other enabling QMCFunction to be treated a little bit differently without significant modifications to QMCWalker.

Definition at line 24 of file QMCWalkerData.cpp.

QMCWalkerData::~QMCWalkerData ( )

Definition at line 28 of file QMCWalkerData.cpp.

Member Function Documentation

void QMCWalkerData::initialize	(	int	numDimensions,
		int	numNucForceDim1,
		int	numNucForceDim2
	)

Definition at line 53 of file QMCWalkerData.cpp.

References Array2D< T >::allocate(), Array3D< T >::allocate(), Array1D< T >::allocate(), QMCFlags::calculate_bf_density, chiDensity, D, D_x, D_xA, D_xB, D_xxA, D_xxB, Dc_invA, Dc_invB, DcA, DcB, Array1D< T >::dim1(), QMCInput::flags, QMCInput::getNumberAIParameters(), QMCMolecule::getNumberAtoms(), QMCWavefunction::getNumberBasisFunctions(), QMCWavefunction::getNumberDeterminants(), QMCWavefunction::getNumberElectrons(), globalInput, gradPsiRatio, modificationRatio, modifiedGradPsiRatio, QMCInput::Molecule, QMCFlags::nuclear_derivatives, nuclearDerivatives, QMCFlags::one_e_per_iter, QMCWavefunction::OrbitalCoeffs, p3_xxa, psi, rDc_xA, rDc_xB, rDc_xxA, rDc_xxB, riA, riA_uvec, rij, rij_uvec, rp_a, singular, U, U_x, U_xx, UiA, UiA_x, UiA_xx, Uij, Uij_x, Uij_xx, UijA, UijA_x1, UijA_x2, UijA_xx, QMCFlags::use_psuedopotential, QMCFlags::use_three_body_jastrow, QMCInput::WF, and whichE.

Referenced by QMCJastrow::evaluate(), QMCWalker::initialize(), and QMCSurfer::QMCSurfer().

void QMCWalkerData::partialCopy ( const QMCWalkerData & rhs )

When we're proposing a trial move, we need to save some data from the original position.

This function copies only the data we know we need to keep around in order to calculate the acceptance probability.

However, if the move is not accepted, then we'll need all of this data back again if we're doing one electron updates.

The question is whether it's faster to save all the data in this class, or to recalculate the data only if we need it. If we have a lot of electrons, then this represents a lot of data. Furthermore, the acceptance probability is probably high.

I think it's faster to "update" the trial data back to the original data if the move is not accepted.

Definition at line 32 of file QMCWalkerData.cpp.

References D, D_x, D_xx, eeEnergy, gradPsiRatio, kineticEnergy, localEnergy, modifiedGradPsiRatio, neEnergy, potentialEnergy, psi, riA, riA_uvec, and singular.

Referenced by QMCWalker::createChildWalkers().

bool QMCWalkerData::isSingular ( )

Definition at line 222 of file QMCWalkerData.cpp.

References D_xx, IeeeMath::isNaN(), kineticEnergy, potentialEnergy, singular, and U_xx.

Referenced by QMCWalker::isSingular().

double QMCWalkerData::getModifiedLocalEnergy ( )

Definition at line 160 of file QMCWalkerData.cpp.

References QMCFlags::dt, QMCFlags::energy_cutoff_type, QMCFlags::energy_estimated_original, QMCInput::flags, globalInput, localEnergy, and modificationRatio.

void QMCWalkerData::zero ( )

Definition at line 202 of file QMCWalkerData.cpp.

References D_xx, eeEnergy, kineticEnergy, localEnergy, neEnergy, and potentialEnergy.

Referenced by QMCWalker::calculateMoveAcceptanceProbability().

void QMCWalkerData::writeConfigs	(	Array2D< double > &	Positions,
		double	weight
	)

Definition at line 212 of file QMCWalkerData.cpp.

References D_x, D_xx, globalInput, QMCInput::outputer, potentialEnergy, U, and QMCConfigIO::writeCorrelatedSamplingConfiguration().

Referenced by QMCWalker::processPropagation().

void QMCWalkerData::updateDistances ( Array2D< double > & R )

Once we've moved an electron, we want to update the arrays in QMCWalkerData which contain the interparticle distances, as well as electron-electron unit vectors.

The purpose is so that we only have to calculate this stuff once, and then everybody else just gets the saved data.

Definition at line 298 of file QMCWalkerData.cpp.

References QMCMolecule::Atom_Positions, Array2D< T >::dim1(), QMCMolecule::getNumberAtoms(), globalInput, QMCInput::Molecule, riA, riA_uvec, MathFunctions::rij(), rij, rij_uvec, and whichE.

Referenced by QMCJastrow::evaluate(), QMCSurfer::mainMenu(), QMCWalker::moveElectrons(), QMCWalker::processPropagation(), QMCWalker::readXML(), QMCSurfer::scanEnergies(), and QMCWalker::setR().

Friends And Related Function Documentation

ostream& operator<<	(	ostream &	strm,
		const QMCWalkerData &	rhs
	)			`[friend]`

Definition at line 236 of file QMCWalkerData.cpp.

Member Data Documentation

int QMCWalkerData::whichE

When we're updating all electrons, whichE will be set to -1.

Otherwise, it will be set to the index of the electron currently being updated.

Definition at line 64 of file QMCWalkerData.h.

Referenced by QMCWalker::calculateObservables(), QMCWalker::calculateReverseGreensFunctionUmrigar93AcceleratedSampling(), QMCWalker::calculateReverseGreensFunctionUmrigar93ImportanceSampling(), QMCThreeBodyJastrow::evaluate(), QMCJastrowElectronNuclear::evaluate(), QMCJastrowElectronElectron::evaluate(), initialize(), QMCWalker::initializePropagation(), QMCSurfer::mainMenu(), QMCWalker::moveElectronsImportanceSampling(), QMCWalker::moveElectronsNoImportanceSampling(), QMCWalker::moveElectronsUmrigar93AcceleratedSampling(), QMCWalker::moveElectronsUmrigar93ImportanceSampling(), QMCWalker::processPropagation(), QMCSurfer::scanEnergies(), updateDistances(), QMCThreeBodyJastrow::updateOne(), and QMCJastrowElectronElectron::updateOne().

Array2D<double> QMCWalkerData::rij

Several parts of the code use the interparticle distances and unit vectors, so we only want to calculate them once.

rij is for electron-electron distances riA is for electron-nucleus distances

Definition at line 73 of file QMCWalkerData.h.

Referenced by QMCPotential_Energy::calc_P_ee(), QMCThreeBodyJastrow::collectForPair(), QMCJastrowElectronElectron::collectForPair(), initialize(), and updateDistances().

Array3D<double> QMCWalkerData::rij_uvec

Definition at line 74 of file QMCWalkerData.h.

Referenced by QMCThreeBodyJastrow::collectForPair(), QMCJastrowElectronElectron::collectForPair(), initialize(), and updateDistances().

Array2D<double> QMCWalkerData::riA

Definition at line 75 of file QMCWalkerData.h.

Referenced by QMCPotential_Energy::calc_P_en(), QMCSCFJastrow::calculate_Modified_Grad_PsiRatio(), QMCWalker::calculateReverseGreensFunctionUmrigar93AcceleratedSampling(), QMCWalker::calculateReverseGreensFunctionUmrigar93ImportanceSampling(), QMCThreeBodyJastrow::collectForPair(), QMCJastrowElectronNuclear::evaluate(), QMCPotential_Energy::evaluatePsuedoPotential(), initialize(), QMCWalker::moveElectronsUmrigar93AcceleratedSampling(), QMCWalker::moveElectronsUmrigar93ImportanceSampling(), partialCopy(), QMCThreeBodyJastrow::updateAll(), updateDistances(), and QMCThreeBodyJastrow::updateOne().

Array3D<double> QMCWalkerData::riA_uvec

Definition at line 76 of file QMCWalkerData.h.

Referenced by QMCWalker::calculateReverseGreensFunctionUmrigar93AcceleratedSampling(), QMCWalker::calculateReverseGreensFunctionUmrigar93ImportanceSampling(), QMCThreeBodyJastrow::collectForPair(), QMCJastrowElectronNuclear::evaluate(), initialize(), QMCWalker::moveElectronsUmrigar93AcceleratedSampling(), QMCWalker::moveElectronsUmrigar93ImportanceSampling(), partialCopy(), QMCThreeBodyJastrow::updateAll(), updateDistances(), and QMCThreeBodyJastrow::updateOne().

Array1D< Array2D<double> > QMCWalkerData::Dc_invA

These are raw data for the calculation of the determinant part of the wavefunction.

We need to save all of this if we're updating one electron at a time.

Definition at line 83 of file QMCWalkerData.h.

Referenced by QMCPotential_Energy::evaluatePsuedoPotential(), and initialize().

Array1D< Array2D<double> > QMCWalkerData::Dc_invB

Definition at line 84 of file QMCWalkerData.h.

Referenced by QMCPotential_Energy::evaluatePsuedoPotential(), and initialize().

Array2D<qmcfloat> QMCWalkerData::D_xxA

Definition at line 85 of file QMCWalkerData.h.

Referenced by initialize().

Array2D<qmcfloat> QMCWalkerData::D_xxB

Definition at line 86 of file QMCWalkerData.h.

Referenced by initialize().

Array1D< Array2D<qmcfloat> > QMCWalkerData::D_xA

Definition at line 87 of file QMCWalkerData.h.

Referenced by initialize().

Array1D< Array2D<qmcfloat> > QMCWalkerData::D_xB

Definition at line 88 of file QMCWalkerData.h.

Referenced by initialize().

Array1D<double> QMCWalkerData::DcA

Definition at line 90 of file QMCWalkerData.h.

Referenced by QMCPotential_Energy::evaluatePsuedoPotential(), and initialize().

Array1D<double> QMCWalkerData::DcB

Definition at line 90 of file QMCWalkerData.h.

Referenced by QMCPotential_Energy::evaluatePsuedoPotential(), and initialize().

Array1D<double> QMCWalkerData::rDc_xxA

Definition at line 91 of file QMCWalkerData.h.

Referenced by initialize().

Array1D<double> QMCWalkerData::rDc_xxB

Definition at line 91 of file QMCWalkerData.h.

Referenced by initialize().

Array3D<double> QMCWalkerData::rDc_xA

Definition at line 92 of file QMCWalkerData.h.

Referenced by initialize().

Array3D<double> QMCWalkerData::rDc_xB

Definition at line 92 of file QMCWalkerData.h.

Referenced by initialize().

Array1D<double> QMCWalkerData::Chi_DensityA

Definition at line 94 of file QMCWalkerData.h.

Array1D<double> QMCWalkerData::Chi_DensityB

Definition at line 94 of file QMCWalkerData.h.

Array2D<double> QMCWalkerData::Uij

These are the raw data specifically from the Jastrow part of the wavefunction.

We want to remember all the calculated Jastrow data. This data is needed for an efficient implementation of one electron updates, since we need to remember the Jastrow evaluations for all the other electrons.

Uij is for the electron-electron jastrows UiA is for the electron-nucleus jastrows UijA is for the 3 particle jastrows $\ln(J)=\sum{u_{i,j}(r_{i,j})}$

Definition at line 113 of file QMCWalkerData.h.

Referenced by QMCJastrowElectronElectron::collectForPair(), and initialize().

Array3D<double> QMCWalkerData::Uij_x

$\nabla\ln(J)=\nabla\sum{u_{i,j}(r_{i,j})}$

Definition at line 118 of file QMCWalkerData.h.

Referenced by QMCJastrowElectronElectron::collectForPair(), and initialize().

Array2D<double> QMCWalkerData::Uij_xx

$\nabla^2\ln(J)=\nabla^2\sum{u_{i,j}(r_{i,j})}$

Definition at line 123 of file QMCWalkerData.h.

Referenced by QMCJastrowElectronElectron::collectForPair(), and initialize().

Array2D<double> QMCWalkerData::UiA

Definition at line 125 of file QMCWalkerData.h.

Referenced by QMCJastrowElectronNuclear::evaluate(), and initialize().

Array3D<double> QMCWalkerData::UiA_x

Definition at line 126 of file QMCWalkerData.h.

Referenced by QMCJastrowElectronNuclear::evaluate(), and initialize().

Array2D<double> QMCWalkerData::UiA_xx

Definition at line 127 of file QMCWalkerData.h.

Referenced by QMCJastrowElectronNuclear::evaluate(), and initialize().

Array2D<double> QMCWalkerData::UijA

Definition at line 129 of file QMCWalkerData.h.

Referenced by QMCThreeBodyJastrow::collectForPair(), initialize(), QMCThreeBodyJastrow::updateAll(), and QMCThreeBodyJastrow::updateOne().

Array1D< Array2D<double> > QMCWalkerData::UijA_x1

Definition at line 130 of file QMCWalkerData.h.

Referenced by QMCThreeBodyJastrow::collectForPair(), initialize(), QMCThreeBodyJastrow::updateAll(), and QMCThreeBodyJastrow::updateOne().

Array1D< Array2D<double> > QMCWalkerData::UijA_x2

Definition at line 131 of file QMCWalkerData.h.

Referenced by QMCThreeBodyJastrow::collectForPair(), initialize(), QMCThreeBodyJastrow::updateAll(), and QMCThreeBodyJastrow::updateOne().

Array2D<double> QMCWalkerData::UijA_xx

Definition at line 132 of file QMCWalkerData.h.

Referenced by QMCThreeBodyJastrow::collectForPair(), initialize(), QMCThreeBodyJastrow::updateAll(), and QMCThreeBodyJastrow::updateOne().

QMCDouble QMCWalkerData::D

These are intermediate data specifically from the determinant part of the wavefunction.

Definition at line 138 of file QMCWalkerData.h.

Referenced by QMCSCFJastrow::calculate_CorrelatedSampling(), QMCSCFJastrow::calculate_OrbitalDerivatives(), QMCSCFJastrow::calculate_Psi_quantities(), initialize(), operator<<(), partialCopy(), and QMCSCFJastrow::update_SCF().

Array2D<double> QMCWalkerData::D_x

Definition at line 139 of file QMCWalkerData.h.

Referenced by QMCSCFJastrow::calculate_CorrelatedSampling(), QMCSCFJastrow::calculate_JastrowDerivatives(), QMCSCFJastrow::calculate_Psi_quantities(), initialize(), partialCopy(), QMCSCFJastrow::update_SCF(), and writeConfigs().

double QMCWalkerData::D_xx

Definition at line 140 of file QMCWalkerData.h.

Referenced by QMCSCFJastrow::calculate_CorrelatedSampling(), QMCSCFJastrow::calculate_Psi_quantities(), isSingular(), operator<<(), partialCopy(), QMCSurfer::scanEnergies(), QMCSCFJastrow::update_SCF(), writeConfigs(), and zero().

double QMCWalkerData::U

These are the intermediate data specifically from the Jastrow part of the wavefunction.

Definition at line 146 of file QMCWalkerData.h.

Referenced by QMCJastrowElectronElectron::collectForPair(), QMCJastrowElectronNuclear::evaluate(), initialize(), operator<<(), QMCSurfer::scanEnergies(), QMCThreeBodyJastrow::updateAll(), QMCThreeBodyJastrow::updateOne(), and writeConfigs().

Array2D<double> QMCWalkerData::U_x

Definition at line 147 of file QMCWalkerData.h.

Referenced by QMCSCFJastrow::calculate_CIDerivatives(), QMCSCFJastrow::calculate_CorrelatedSampling(), QMCSCFJastrow::calculate_JastrowDerivatives(), QMCSCFJastrow::calculate_OrbitalDerivatives(), QMCSCFJastrow::calculate_Psi_quantities(), QMCJastrowElectronElectron::collectForPair(), QMCJastrowElectronNuclear::evaluate(), initialize(), QMCThreeBodyJastrow::updateAll(), and QMCThreeBodyJastrow::updateOne().

double QMCWalkerData::U_xx

Definition at line 148 of file QMCWalkerData.h.

Referenced by QMCSCFJastrow::calculate_CorrelatedSampling(), QMCSCFJastrow::calculate_Psi_quantities(), QMCJastrowElectronElectron::collectForPair(), QMCJastrowElectronNuclear::evaluate(), initialize(), isSingular(), operator<<(), QMCSurfer::scanEnergies(), QMCThreeBodyJastrow::updateAll(), and QMCThreeBodyJastrow::updateOne().

double QMCWalkerData::localEnergy

These are the final values for the wavefunction.

Definition at line 153 of file QMCWalkerData.h.

Referenced by QMCWalker::branchRecommended(), QMCWalker::calculateObservables(), QMCSCFJastrow::checkParameterDerivatives(), QMCSCFJastrow::evaluate(), getModifiedLocalEnergy(), operator<<(), partialCopy(), QMCRun::randomlyInitializeWalkers(), QMCWalker::reweight_walker(), QMCSurfer::scanEnergies(), and zero().

double QMCWalkerData::kineticEnergy

Definition at line 153 of file QMCWalkerData.h.

Referenced by QMCWalker::branchRecommended(), QMCWalker::calculateObservables(), QMCSCFJastrow::evaluate(), QMCWalker::ID(), isSingular(), operator<<(), partialCopy(), QMCSurfer::scanEnergies(), and zero().

double QMCWalkerData::potentialEnergy

Definition at line 153 of file QMCWalkerData.h.

Referenced by QMCWalker::branchRecommended(), QMCSCFJastrow::calculate_CorrelatedSampling(), QMCWalker::calculateObservables(), QMCSCFJastrow::evaluate(), QMCWalker::ID(), isSingular(), operator<<(), partialCopy(), QMCSurfer::scanEnergies(), writeConfigs(), and zero().

double QMCWalkerData::neEnergy

Definition at line 154 of file QMCWalkerData.h.

Referenced by QMCWalker::calculateObservables(), QMCSCFJastrow::evaluate(), operator<<(), partialCopy(), QMCSurfer::scanEnergies(), and zero().

double QMCWalkerData::eeEnergy

Definition at line 154 of file QMCWalkerData.h.

Referenced by QMCWalker::calculateObservables(), QMCSCFJastrow::evaluate(), operator<<(), partialCopy(), QMCSurfer::scanEnergies(), and zero().

QMCDouble QMCWalkerData::psi

Definition at line 156 of file QMCWalkerData.h.

Referenced by QMCSCFJastrow::calculate_CorrelatedSampling(), QMCWalker::calculateMoveAcceptanceProbability(), QMCWalker::calculateObservables(), QMCSCFJastrow::checkParameterDerivatives(), QMCSCFJastrow::evaluate(), initialize(), operator<<(), partialCopy(), and QMCSurfer::scanEnergies().

Array2D<double> QMCWalkerData::gradPsiRatio

Gets the ratio of the wavefunction gradient to the wavefunction value at the last evaluated electronic configuration.

This is also known as the quantum force.

Definition at line 163 of file QMCWalkerData.h.

Referenced by QMCSCFJastrow::calculate_Modified_Grad_PsiRatio(), QMCSCFJastrow::calculate_Psi_quantities(), QMCWalker::calculateObservables(), initialize(), partialCopy(), and QMCWalker::reweight_walker().

Array2D<double> QMCWalkerData::modifiedGradPsiRatio

Gets a modified version of the ratio of the wavefunction gradient to the wavefunction value at the last evaluated electronic configuration.

The modifications typically help deal with singularities near nodes, and the particular type of modification can be selected. This is also known as the modified quantum force.

Definition at line 172 of file QMCWalkerData.h.

Referenced by QMCSCFJastrow::calculate_Modified_Grad_PsiRatio(), QMCWalker::calculateReverseGreensFunctionImportanceSampling(), QMCWalker::calculateReverseGreensFunctionUmrigar93AcceleratedSampling(), QMCWalker::calculateReverseGreensFunctionUmrigar93ImportanceSampling(), initialize(), QMCWalker::moveElectronsImportanceSampling(), QMCWalker::moveElectronsUmrigar93AcceleratedSampling(), QMCWalker::moveElectronsUmrigar93ImportanceSampling(), partialCopy(), and QMCWalker::reweight_walker().

double QMCWalkerData::modificationRatio

Definition at line 173 of file QMCWalkerData.h.

Referenced by QMCSCFJastrow::calculate_Modified_Grad_PsiRatio(), getModifiedLocalEnergy(), and initialize().

bool QMCWalkerData::singular

This is set to true if there is any known numerical problem with the wavefunction.

If true, then it shouldn't be added to any averages.

Definition at line 180 of file QMCWalkerData.h.

Referenced by QMCSCFJastrow::calculate_Modified_Grad_PsiRatio(), QMCSCFJastrow::calculate_Psi_quantities(), QMCSCFJastrow::evaluate(), initialize(), isSingular(), operator<<(), and partialCopy().

Array2D<double> QMCWalkerData::nuclearDerivatives

This holds derivatives of the Hamiltonian (Hellman-Feynmann theorem) evaluated with respect to each nucleus.

Definition at line 186 of file QMCWalkerData.h.

Referenced by QMCWalker::calculateObservables(), and initialize().

Array1D<double> QMCWalkerData::chiDensity

Definition at line 188 of file QMCWalkerData.h.

Referenced by QMCSCFJastrow::calculate_Psi_quantities(), QMCWalker::calculateObservables(), and initialize().

Array1D<double> QMCWalkerData::cs_LocalEnergy

Definition at line 191 of file QMCWalkerData.h.

Referenced by QMCSCFJastrow::calculate_CorrelatedSampling(), and QMCWalker::calculateObservables().

Array1D<double> QMCWalkerData::cs_Weights

Definition at line 193 of file QMCWalkerData.h.

Referenced by QMCSCFJastrow::calculate_CorrelatedSampling(), and QMCWalker::calculateObservables().

Array1D<double> QMCWalkerData::rp_a

Definition at line 203 of file QMCWalkerData.h.

Referenced by QMCSCFJastrow::calculate_CIDerivatives(), QMCSCFJastrow::calculate_JastrowDerivatives(), QMCSCFJastrow::calculate_OrbitalDerivatives(), QMCSCFJastrow::calculate_Psi_quantities(), QMCWalker::calculateObservables(), QMCSCFJastrow::checkParameterDerivatives(), and initialize().

Array1D<double> QMCWalkerData::p3_xxa

Definition at line 209 of file QMCWalkerData.h.

Referenced by QMCSCFJastrow::calculate_CIDerivatives(), QMCSCFJastrow::calculate_JastrowDerivatives(), QMCSCFJastrow::calculate_OrbitalDerivatives(), QMCSCFJastrow::calculate_Psi_quantities(), QMCWalker::calculateObservables(), QMCSCFJastrow::checkParameterDerivatives(), and initialize().

The documentation for this class was generated from the following files:


Public Member Functions
	QMCWalkerData ()
	The QMCWalkerData data type is meant to hold all the information calculated by QMCFunction that is useful to QMCWalker.
	~QMCWalkerData ()
void	initialize (int numDimensions, int numNucForceDim1, int numNucForceDim2)
void	partialCopy (const QMCWalkerData &rhs)
	When we're proposing a trial move, we need to save some data from the original position.
bool	isSingular ()
double	getModifiedLocalEnergy ()
void	zero ()
void	writeConfigs (Array2D< double > &Positions, double weight)
void	updateDistances (Array2D< double > &R)
	Once we've moved an electron, we want to update the arrays in QMCWalkerData which contain the interparticle distances, as well as electron-electron unit vectors.
Public Attributes
int	whichE
	When we're updating all electrons, whichE will be set to -1.
Array2D< double >	rij
	Several parts of the code use the interparticle distances and unit vectors, so we only want to calculate them once.
Array3D< double >	rij_uvec
Array2D< double >	riA
Array3D< double >	riA_uvec
Array1D< Array2D< double > >	Dc_invA
	These are raw data for the calculation of the determinant part of the wavefunction.
Array1D< Array2D< double > >	Dc_invB
Array2D< qmcfloat >	D_xxA
Array2D< qmcfloat >	D_xxB
Array1D< Array2D< qmcfloat > >	D_xA
Array1D< Array2D< qmcfloat > >	D_xB
Array1D< double >	DcA
Array1D< double >	DcB
Array1D< double >	rDc_xxA
Array1D< double >	rDc_xxB
Array3D< double >	rDc_xA
Array3D< double >	rDc_xB
Array1D< double >	Chi_DensityA
Array1D< double >	Chi_DensityB
Array2D< double >	Uij
	These are the raw data specifically from the Jastrow part of the wavefunction.
Array3D< double >	Uij_x
	$\nabla\ln(J)=\nabla\sum{u_{i,j}(r_{i,j})}$
Array2D< double >	Uij_xx
	$\nabla^2\ln(J)=\nabla^2\sum{u_{i,j}(r_{i,j})}$
Array2D< double >	UiA
Array3D< double >	UiA_x
Array2D< double >	UiA_xx
Array2D< double >	UijA
Array1D< Array2D< double > >	UijA_x1
Array1D< Array2D< double > >	UijA_x2
Array2D< double >	UijA_xx
QMCDouble	D
	These are intermediate data specifically from the determinant part of the wavefunction.
Array2D< double >	D_x
double	D_xx
double	U
	These are the intermediate data specifically from the Jastrow part of the wavefunction.
Array2D< double >	U_x
double	U_xx
double	localEnergy
	These are the final values for the wavefunction.
double	kineticEnergy
double	potentialEnergy
double	neEnergy
double	eeEnergy
QMCDouble	psi
Array2D< double >	gradPsiRatio
	Gets the ratio of the wavefunction gradient to the wavefunction value at the last evaluated electronic configuration.
Array2D< double >	modifiedGradPsiRatio
	Gets a modified version of the ratio of the wavefunction gradient to the wavefunction value at the last evaluated electronic configuration.
double	modificationRatio
bool	singular
	This is set to true if there is any known numerical problem with the wavefunction.
Array2D< double >	nuclearDerivatives
	This holds derivatives of the Hamiltonian (Hellman-Feynmann theorem) evaluated with respect to each nucleus.
Array1D< double >	chiDensity
Array1D< double >	cs_LocalEnergy
Array1D< double >	cs_Weights
Array1D< double >	rp_a
Array1D< double >	p3_xxa
Friends
ostream &	operator<< (ostream &strm, const QMCWalkerData &rhs)