QMCProperties Class Reference

All of the quantities and properties evaluated during a calculation. More...

#include <QMCProperties.h>

List of all members.

Public Member Functions

QMCProperties ()

Creates an instance of the class.

~QMCProperties ()

void zeroOut ()

Sets all of the data in the object to zero.

void operator= (const QMCProperties &rhs)

Sets two objects equal.

QMCProperties operator+ (QMCProperties &rhs)

Returns the sum of two QMCProperties.

void newSample (QMCProperties *newProperties, double weight, int nwalkers)

Adds the statistics calculated for a time step to the object as new samples.

void toXML (ostream &strm)

Writes the state of this object to an XML stream.

bool readXML (istream &strm)

Loads the state of this object from an XML stream.

Public Attributes

QMCProperty energy

Total energy of the system.

QMCProperty tr_weight

QMCProperty energy2

QMCProperty kineticEnergy

Kinetic energy of the system.

QMCProperty potentialEnergy

Potential energy of the system.

QMCProperty neEnergy

Keeps track of the nuc-e and e-e energy separately.

QMCProperty eeEnergy

QMCProperty logWeights

Log of the weights on the walkers.

QMCProperty acceptanceProbability

Probability a trial move is accepted.

QMCProperty distanceMovedAccepted

Average distance an accepted move travels.

QMCProperty distanceMovedTrial

Average distance for a trial move.

QMCProperty walkerAge

QMCProperty weightChange

QMCProperty growthRate

Static Public Attributes

static MPI_Datatype MPI_TYPE

The MPI data type for a QMCProperties.

static MPI_Op MPI_REDUCE

The MPI operation for performing MPI_Reduce on QMCProperties.

Static Private Member Functions

static void buildMpiType ()

Build MPI_TYPE.

static void buildMpiReduce ()

Build MPI_REDUCE.

static void Reduce_Function (QMCProperties *in, QMCProperties *inout, int *len, MPI_Datatype *dptr)

An MPI function which allows MPI_Reduce to be used in adding QMCProperties.

Static Private Attributes

static bool mpiTypeCreated = false

A flag which tells if MPI_TYPE has been generated.

Friends

ostream & operator<< (ostream &strm, QMCProperties &rhs)

Formats and prints the properties to a stream.

Detailed Description

All of the quantities and properties evaluated during a calculation.

Definition at line 33 of file QMCProperties.h.

Constructor & Destructor Documentation

QMCProperties::QMCProperties ( )

Creates an instance of the class.

Definition at line 18 of file QMCProperties.cpp.

References buildMpiReduce(), buildMpiType(), mpiTypeCreated, and zeroOut().

QMCProperties::~QMCProperties ( )

Definition at line 32 of file QMCProperties.cpp.

Member Function Documentation

void QMCProperties::zeroOut ( )

Sets all of the data in the object to zero.

Definition at line 36 of file QMCProperties.cpp.

References acceptanceProbability, distanceMovedAccepted, distanceMovedTrial, eeEnergy, energy, energy2, growthRate, kineticEnergy, logWeights, neEnergy, potentialEnergy, walkerAge, weightChange, and QMCProperty::zeroOut().

Referenced by QMCRun::calculateObservables(), QMCManager::gatherProperties(), QMCRun::initialize(), QMCProperties(), QMCManager::run(), QMCManager::synchronizeDMCEnsemble(), QMCRun::zeroOut(), QMCManager::zeroOut(), and QMCExtendedProperties::zeroOut().

void QMCProperties::operator= ( const QMCProperties & rhs )

Sets two objects equal.

Definition at line 86 of file QMCProperties.cpp.

References acceptanceProbability, distanceMovedAccepted, distanceMovedTrial, eeEnergy, energy, energy2, growthRate, kineticEnergy, logWeights, neEnergy, potentialEnergy, walkerAge, and weightChange.

QMCProperties QMCProperties::operator+ ( QMCProperties & rhs )

Returns the sum of two QMCProperties.

Returns:: sum of two QMCProperties

Definition at line 104 of file QMCProperties.cpp.

References acceptanceProbability, distanceMovedAccepted, distanceMovedTrial, eeEnergy, energy, energy2, growthRate, kineticEnergy, logWeights, neEnergy, potentialEnergy, walkerAge, and weightChange.

void QMCProperties::newSample	(	QMCProperties *	newProperties,
		double	weight,
		int	nwalkers
	)

Adds the statistics calculated for a time step to the object as new samples.

This is not the same as adding the two QMCProperties objects together.

Parameters:

	newProperties	the statistics calculated at the time step.
	weight	the weight of the new samples.
	nwalkers	the number of walkers used to make this sample.

Definition at line 54 of file QMCProperties.cpp.

References acceptanceProbability, distanceMovedAccepted, distanceMovedTrial, eeEnergy, energy, energy2, QMCProperty::getAverage(), QMCProperty::getNumberSamples(), growthRate, kineticEnergy, logWeights, neEnergy, QMCProperty::newSample(), potentialEnergy, walkerAge, and weightChange.

Referenced by QMCRun::calculateObservables(), and QMCManager::run().

void QMCProperties::toXML ( ostream & strm )

Writes the state of this object to an XML stream.

Parameters:

strm

XML stream

Definition at line 128 of file QMCProperties.cpp.

References acceptanceProbability, QMCFlags::checkpoint_energy_only, distanceMovedAccepted, distanceMovedTrial, eeEnergy, energy, QMCInput::flags, globalInput, growthRate, kineticEnergy, logWeights, neEnergy, potentialEnergy, QMCProperty::toXML(), walkerAge, and weightChange.

Referenced by QMCRun::toXML().

bool QMCProperties::readXML ( istream & strm )

Loads the state of this object from an XML stream.

Parameters:

strm

XML stream

Returns:: whether the read was successful

Definition at line 200 of file QMCProperties.cpp.

References acceptanceProbability, QMCFlags::checkpoint_energy_only, distanceMovedAccepted, distanceMovedTrial, eeEnergy, energy, QMCInput::flags, globalInput, growthRate, kineticEnergy, logWeights, neEnergy, potentialEnergy, QMCProperty::readXML(), walkerAge, and weightChange.

Referenced by QMCRun::readXML().

void QMCProperties::buildMpiType ( ) [static, private]

Build MPI_TYPE.

Definition at line 395 of file QMCProperties.cpp.

References acceptanceProbability, distanceMovedAccepted, distanceMovedTrial, eeEnergy, energy, energy2, growthRate, kineticEnergy, logWeights, MPI_TYPE, QMCProperty::MPI_TYPE, neEnergy, potentialEnergy, walkerAge, and weightChange.

Referenced by QMCProperties().

void QMCProperties::buildMpiReduce ( ) [static, private]

Build MPI_REDUCE.

This must be changed when a property is added to or removed from this class.

Definition at line 390 of file QMCProperties.cpp.

References MPI_REDUCE, and Reduce_Function().

Referenced by QMCProperties().

void QMCProperties::Reduce_Function	(	QMCProperties *	in,
		QMCProperties *	inout,
		int *	len,
		MPI_Datatype *	dptr
	)			`[static, private]`

An MPI function which allows MPI_Reduce to be used in adding QMCProperties.

Definition at line 469 of file QMCProperties.cpp.

References acceptanceProbability, distanceMovedAccepted, distanceMovedTrial, eeEnergy, energy, energy2, growthRate, kineticEnergy, logWeights, neEnergy, potentialEnergy, walkerAge, and weightChange.

Referenced by buildMpiReduce().

Friends And Related Function Documentation

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

Formats and prints the properties to a stream.

Definition at line 340 of file QMCProperties.cpp.

Member Data Documentation

QMCProperty QMCProperties::energy

Total energy of the system.

Definition at line 40 of file QMCProperties.h.

Referenced by QMCReadAndEvaluateConfigs::AddNewConfigToProperites(), buildMpiType(), QMCWalker::calculateObservables(), QMCManager::checkConvergenceBasedTerminationCriteria(), QMCManager::checkMaxTimeTerminationCriteria(), QMCEquilibrationArray::getDecorrObjectIndex(), QMCDerivativeProperties::getParameterGradient(), QMCDerivativeProperties::getParameterHamiltonian(), QMCDerivativeProperties::getParameterValue(), QMCDerivativeProperties::getSampleVariance(), newSample(), QMCEquilibrationArray::newSample(), operator+(), operator<<(), operator=(), QMCManager::optimize(), QMCCorrelatedSamplingVMCOptimization::optimize(), readXML(), Reduce_Function(), QMCManager::run(), toXML(), QMCManager::updateEstimatedEnergy(), QMCManager::writeEnergyResultsSummary(), QMCManager::writeTimingData(), and zeroOut().

QMCProperty QMCProperties::tr_weight

Definition at line 41 of file QMCProperties.h.

QMCProperty QMCProperties::energy2

Definition at line 42 of file QMCProperties.h.

Referenced by buildMpiType(), QMCDerivativeProperties::getParameterGradient(), newSample(), operator+(), operator<<(), operator=(), Reduce_Function(), and zeroOut().

QMCProperty QMCProperties::kineticEnergy

Kinetic energy of the system.

Definition at line 47 of file QMCProperties.h.

Referenced by buildMpiType(), QMCWalker::calculateObservables(), newSample(), operator+(), operator<<(), operator=(), readXML(), Reduce_Function(), toXML(), and zeroOut().

QMCProperty QMCProperties::potentialEnergy

Potential energy of the system.

Definition at line 52 of file QMCProperties.h.

Referenced by buildMpiType(), QMCWalker::calculateObservables(), newSample(), operator+(), operator<<(), operator=(), readXML(), Reduce_Function(), toXML(), and zeroOut().

QMCProperty QMCProperties::neEnergy

Keeps track of the nuc-e and e-e energy separately.

Definition at line 57 of file QMCProperties.h.

Referenced by buildMpiType(), QMCWalker::calculateObservables(), newSample(), operator+(), operator<<(), operator=(), readXML(), Reduce_Function(), toXML(), and zeroOut().

QMCProperty QMCProperties::eeEnergy

Definition at line 58 of file QMCProperties.h.

Referenced by buildMpiType(), QMCWalker::calculateObservables(), newSample(), operator+(), operator<<(), operator=(), readXML(), Reduce_Function(), toXML(), and zeroOut().

QMCProperty QMCProperties::logWeights

Log of the weights on the walkers.

Definition at line 63 of file QMCProperties.h.

Referenced by QMCReadAndEvaluateConfigs::AddNewConfigToProperites(), buildMpiType(), QMCWalker::calculateObservables(), newSample(), operator+(), operator<<(), operator=(), readXML(), Reduce_Function(), toXML(), and zeroOut().

QMCProperty QMCProperties::acceptanceProbability

Probability a trial move is accepted.

Definition at line 68 of file QMCProperties.h.

Referenced by buildMpiType(), QMCWalker::calculateObservables(), newSample(), operator+(), operator<<(), operator=(), readXML(), Reduce_Function(), toXML(), QMCManager::writeEnergyResultsSummary(), and zeroOut().

QMCProperty QMCProperties::distanceMovedAccepted

Average distance an accepted move travels.

Definition at line 73 of file QMCProperties.h.

Referenced by buildMpiType(), QMCWalker::calculateObservables(), QMCDerivativeProperties::getEffectiveTimeStep(), QMCDerivativeProperties::getEffectiveTimeStepVariance(), newSample(), operator+(), operator<<(), operator=(), readXML(), Reduce_Function(), toXML(), QMCManager::writeEnergyResultsSummary(), and zeroOut().

QMCProperty QMCProperties::distanceMovedTrial

Average distance for a trial move.

Definition at line 78 of file QMCProperties.h.

Referenced by buildMpiType(), QMCWalker::calculateObservables(), QMCDerivativeProperties::getEffectiveTimeStep(), QMCDerivativeProperties::getEffectiveTimeStepVariance(), newSample(), operator+(), operator<<(), operator=(), readXML(), Reduce_Function(), toXML(), and zeroOut().

QMCProperty QMCProperties::walkerAge

Definition at line 80 of file QMCProperties.h.

Referenced by buildMpiType(), QMCWalker::calculateObservables(), newSample(), operator+(), operator<<(), operator=(), readXML(), Reduce_Function(), toXML(), and zeroOut().

QMCProperty QMCProperties::weightChange

Definition at line 81 of file QMCProperties.h.

Referenced by buildMpiType(), QMCWalker::calculateObservables(), newSample(), operator+(), operator<<(), operator=(), readXML(), Reduce_Function(), toXML(), and zeroOut().

QMCProperty QMCProperties::growthRate

Definition at line 82 of file QMCProperties.h.

Referenced by buildMpiType(), QMCRun::calculateObservables(), newSample(), operator+(), operator<<(), operator=(), readXML(), Reduce_Function(), toXML(), and zeroOut().

bool QMCProperties::mpiTypeCreated = false [static, private]

A flag which tells if MPI_TYPE has been generated.

Definition at line 140 of file QMCProperties.h.

Referenced by QMCProperties().

MPI_Datatype QMCProperties::MPI_TYPE [static]

The MPI data type for a QMCProperties.

Definition at line 164 of file QMCProperties.h.

Referenced by buildMpiType(), QMCManager::gatherProperties(), QMCReadAndEvaluateConfigs::MPI_reduce(), and QMCManager::synchronizeDMCEnsemble().

MPI_Op QMCProperties::MPI_REDUCE [static]

The MPI operation for performing MPI_Reduce on QMCProperties.

Definition at line 169 of file QMCProperties.h.

Referenced by buildMpiReduce(), QMCManager::gatherProperties(), QMCReadAndEvaluateConfigs::MPI_reduce(), and QMCManager::synchronizeDMCEnsemble().

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


Public Member Functions
	QMCProperties ()
	Creates an instance of the class.
	~QMCProperties ()
void	zeroOut ()
	Sets all of the data in the object to zero.
void	operator= (const QMCProperties &rhs)
	Sets two objects equal.
QMCProperties	operator+ (QMCProperties &rhs)
	Returns the sum of two QMCProperties.
void	newSample (QMCProperties *newProperties, double weight, int nwalkers)
	Adds the statistics calculated for a time step to the object as new samples.
void	toXML (ostream &strm)
	Writes the state of this object to an XML stream.
bool	readXML (istream &strm)
	Loads the state of this object from an XML stream.
Public Attributes
QMCProperty	energy
	Total energy of the system.
QMCProperty	tr_weight
QMCProperty	energy2
QMCProperty	kineticEnergy
	Kinetic energy of the system.
QMCProperty	potentialEnergy
	Potential energy of the system.
QMCProperty	neEnergy
	Keeps track of the nuc-e and e-e energy separately.
QMCProperty	eeEnergy
QMCProperty	logWeights
	Log of the weights on the walkers.
QMCProperty	acceptanceProbability
	Probability a trial move is accepted.
QMCProperty	distanceMovedAccepted
	Average distance an accepted move travels.
QMCProperty	distanceMovedTrial
	Average distance for a trial move.
QMCProperty	walkerAge
QMCProperty	weightChange
QMCProperty	growthRate
Static Public Attributes
static MPI_Datatype	MPI_TYPE
	The MPI data type for a QMCProperties.
static MPI_Op	MPI_REDUCE
	The MPI operation for performing MPI_Reduce on QMCProperties.
Static Private Member Functions
static void	buildMpiType ()
	Build MPI_TYPE.
static void	buildMpiReduce ()
	Build MPI_REDUCE.
static void	Reduce_Function (QMCProperties in, QMCProperties inout, int len, MPI_Datatype dptr)
	An MPI function which allows MPI_Reduce to be used in adding QMCProperties.
Static Private Attributes
static bool	mpiTypeCreated = false
	A flag which tells if MPI_TYPE has been generated.
Friends
ostream &	operator<< (ostream &strm, QMCProperties &rhs)
	Formats and prints the properties to a stream.