QMCDerivativeProperties Class Reference

All of the calculated quantities and properties that are derived from quantities and properties evaluated during a calculation. More...

#include <QMCDerivativeProperties.h>

List of all members.

Public Member Functions

QMCDerivativeProperties (QMCProperties *properties, QMCPropertyArrays *fwProperties, double dt)

Creates and initializes an instance of this class.

double getEffectiveTimeStep ()

Gets the effective time step for the calculation.

double getEffectiveTimeStepVariance ()

Gets the variance of the calculated effective time step for the calculation.

double getEffectiveTimeStepStandardDeviation ()

Gets the standard deviation of the calculated effective time step for the calculation.

double getVirialRatio (int whichFW)

Gets the virial ratio for the calculation.

double getVirialRatioVariance (int whichFW)

Gets the variance of the calculated virial ratio for the calculation.

double getVirialRatioStandardDeviation (int whichFW)

Gets the standard deviation of the calculated virial ratio for the calculation.

Array1D< double > getCorrelatedSamples (int whichKind)

double getParameterValue ()

The current value of the objective function we are minimizing.

double getSampleVariance ()

Array1D< double > getParameterGradient ()

Convert the der terms collected in QMCPropertyArrays into the actual gradient.

Array2D< double > getParameterHessian ()

Convert the hess terms collected in QMCPropertyArrays into the actual hessian.

Array2D< double > getParameterHamiltonian ()

Convert the hess terms collected in QMCPropertyArrays into a hamiltonian matrix.

Array2D< double > getParameterOverlap ()

Convert the hess terms collected in QMCPropertyArrays into an overlap matrix.

Private Attributes

bool typePRL

QMCProperties * properties

QMCPropertyArrays * fwProperties

double dt

Friends

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

Formats and prints the properties to a stream in human readable fromat.

Detailed Description

All of the calculated quantities and properties that are derived from quantities and properties evaluated during a calculation.

Definition at line 24 of file QMCDerivativeProperties.h.

Constructor & Destructor Documentation

QMCDerivativeProperties::QMCDerivativeProperties	(	QMCProperties *	properties,
		QMCPropertyArrays *	fwProperties,
		double	dt
	)

Creates and initializes an instance of this class.

Parameters:

	properties	calculated properties for the system.
	fwProperties	the properties calculated with future walking
	dt	time step for the calculation.

Definition at line 16 of file QMCDerivativeProperties.cpp.

Member Function Documentation

double QMCDerivativeProperties::getEffectiveTimeStep ( )

Gets the effective time step for the calculation.

Returns:: effective time step for the calculation.

Definition at line 25 of file QMCDerivativeProperties.cpp.

References QMCProperties::distanceMovedAccepted, QMCProperties::distanceMovedTrial, dt, QMCProperty::getAverage(), QMCProperty::getNumberSamples(), and properties.

Referenced by operator<<(), and QMCManager::updateEffectiveTimeStep().

double QMCDerivativeProperties::getEffectiveTimeStepVariance ( )

Gets the variance of the calculated effective time step for the calculation.

Returns:: variance of the effective time step for the calculation.

Definition at line 36 of file QMCDerivativeProperties.cpp.

References QMCProperties::distanceMovedAccepted, QMCProperties::distanceMovedTrial, dt, QMCProperty::getAverage(), QMCProperty::getNumberSamples(), QMCProperty::getVariance(), and properties.

Referenced by getEffectiveTimeStepStandardDeviation().

double QMCDerivativeProperties::getEffectiveTimeStepStandardDeviation ( )

Gets the standard deviation of the calculated effective time step for the calculation.

Returns:: standard deviation of the effective time step for the calculation.

Definition at line 59 of file QMCDerivativeProperties.cpp.

References getEffectiveTimeStepVariance().

Referenced by operator<<().

double QMCDerivativeProperties::getVirialRatio ( int whichFW )

Gets the virial ratio for the calculation.

The virial ratio is $-\left<V\right>/\left<T\right>$ where $\left<V\right>$ is the expectation value of the potential energy and $\left<T\right>$ is the expectation value of the kinetic energy.

Parameters:

whichFW

which future walking index we want to query

Returns:: virial ratio.

Definition at line 64 of file QMCDerivativeProperties.cpp.

References FW_KE, FW_PE, fwProperties, and QMCPropertyArrays::props.

Referenced by operator<<().

double QMCDerivativeProperties::getVirialRatioVariance ( int whichFW )

Gets the variance of the calculated virial ratio for the calculation.

Parameters:

whichFW

which future walking index we want to query

Returns:: variance of the virial ratio.

Definition at line 72 of file QMCDerivativeProperties.cpp.

References FW_KE, FW_PE, fwProperties, and QMCPropertyArrays::props.

Referenced by getVirialRatioStandardDeviation().

double QMCDerivativeProperties::getVirialRatioStandardDeviation ( int whichFW )

Gets the standard deviation of the calculated virial ratio for the calculation.

Parameters:

whichFW

which future walking index we want to query

Returns:: standard deviation of the virial ratio.

Definition at line 89 of file QMCDerivativeProperties.cpp.

References getVirialRatioVariance().

Referenced by operator<<().

Array1D< double > QMCDerivativeProperties::getCorrelatedSamples ( int whichKind )

Definition at line 94 of file QMCDerivativeProperties.cpp.

References Array1D< T >::allocate(), QMCPropertyArrays::cs_Energies, Array1D< T >::dim1(), and fwProperties.

Referenced by QMCEigenSearch::get_a_diag().

double QMCDerivativeProperties::getParameterValue ( )

The current value of the objective function we are minimizing.

This function is comparable with QMCObjectiveFunctionResult::set_score

Definition at line 120 of file QMCDerivativeProperties.cpp.

References QMCProperties::energy, QMCInput::flags, QMCProperty::getAverage(), QMCProperty::getSeriallyCorrelatedVariance(), globalInput, QMCFlags::optimize_Psi_criteria, and properties.

Referenced by QMCLineSearch::optimize(), and QMCEigenSearch::optimize().

double QMCDerivativeProperties::getSampleVariance ( )

Definition at line 130 of file QMCDerivativeProperties.cpp.

References QMCProperties::energy, QMCProperty::getVariance(), and properties.

Referenced by QMCEigenSearch::optimize().

Array1D< double > QMCDerivativeProperties::getParameterGradient ( )

Convert the der terms collected in QMCPropertyArrays into the actual gradient.

Definition at line 136 of file QMCDerivativeProperties.cpp.

References Array1D< T >::allocate(), QMCPropertyArrays::der, Array2D< T >::dim1(), Array2D< T >::dim2(), QMCProperties::energy, QMCProperties::energy2, QMCInput::flags, fwProperties, QMCProperty::getAverage(), globalInput, QMCFlags::optimize_Psi_criteria, and properties.

Referenced by QMCLineSearch::optimize(), and QMCEigenSearch::optimize().

Array2D< double > QMCDerivativeProperties::getParameterHessian ( )

Convert the hess terms collected in QMCPropertyArrays into the actual hessian.

Definition at line 200 of file QMCDerivativeProperties.cpp.

References Array2D< T >::allocate(), QMCPropertyArrays::der, Array2D< T >::dim1(), Array1D< T >::dim1(), QMCInput::flags, fwProperties, globalInput, QMCPropertyArrays::hess, and QMCFlags::optimize_Psi_criteria.

Referenced by QMCLineSearch::optimize().

Array2D< double > QMCDerivativeProperties::getParameterHamiltonian ( )

Convert the hess terms collected in QMCPropertyArrays into a hamiltonian matrix.

Definition at line 236 of file QMCDerivativeProperties.cpp.

References Array2D< T >::allocate(), QMCPropertyArrays::der, Array2D< T >::dim1(), Array1D< T >::dim1(), QMCProperties::energy, QMCInput::flags, fwProperties, QMCProperty::getAverage(), globalInput, QMCPropertyArrays::hess, QMCFlags::optimize_Psi_criteria, and properties.

Referenced by QMCEigenSearch::optimize().

Array2D< double > QMCDerivativeProperties::getParameterOverlap ( )

Convert the hess terms collected in QMCPropertyArrays into an overlap matrix.

Definition at line 299 of file QMCDerivativeProperties.cpp.

References Array2D< T >::allocate(), QMCPropertyArrays::der, Array2D< T >::dim1(), Array1D< T >::dim1(), QMCInput::flags, fwProperties, globalInput, QMCPropertyArrays::hess, and QMCFlags::optimize_Psi_criteria.

Referenced by QMCEigenSearch::optimize().

Friends And Related Function Documentation

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

Formats and prints the properties to a stream in human readable fromat.

Definition at line 345 of file QMCDerivativeProperties.cpp.

Member Data Documentation

bool QMCDerivativeProperties::typePRL [private]

Definition at line 132 of file QMCDerivativeProperties.h.

QMCProperties* QMCDerivativeProperties::properties [private]

Definition at line 133 of file QMCDerivativeProperties.h.

Referenced by getEffectiveTimeStep(), getEffectiveTimeStepVariance(), getParameterGradient(), getParameterHamiltonian(), getParameterValue(), and getSampleVariance().

QMCPropertyArrays* QMCDerivativeProperties::fwProperties [private]

Definition at line 134 of file QMCDerivativeProperties.h.

Referenced by getCorrelatedSamples(), getParameterGradient(), getParameterHamiltonian(), getParameterHessian(), getParameterOverlap(), getVirialRatio(), getVirialRatioVariance(), and operator<<().

double QMCDerivativeProperties::dt [private]

Definition at line 135 of file QMCDerivativeProperties.h.

Referenced by getEffectiveTimeStep(), and getEffectiveTimeStepVariance().

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


Public Member Functions
	QMCDerivativeProperties (QMCProperties properties, QMCPropertyArrays fwProperties, double dt)
	Creates and initializes an instance of this class.
double	getEffectiveTimeStep ()
	Gets the effective time step for the calculation.
double	getEffectiveTimeStepVariance ()
	Gets the variance of the calculated effective time step for the calculation.
double	getEffectiveTimeStepStandardDeviation ()
	Gets the standard deviation of the calculated effective time step for the calculation.
double	getVirialRatio (int whichFW)
	Gets the virial ratio for the calculation.
double	getVirialRatioVariance (int whichFW)
	Gets the variance of the calculated virial ratio for the calculation.
double	getVirialRatioStandardDeviation (int whichFW)
	Gets the standard deviation of the calculated virial ratio for the calculation.
Array1D< double >	getCorrelatedSamples (int whichKind)
double	getParameterValue ()
	The current value of the objective function we are minimizing.
double	getSampleVariance ()
Array1D< double >	getParameterGradient ()
	Convert the der terms collected in QMCPropertyArrays into the actual gradient.
Array2D< double >	getParameterHessian ()
	Convert the hess terms collected in QMCPropertyArrays into the actual hessian.
Array2D< double >	getParameterHamiltonian ()
	Convert the hess terms collected in QMCPropertyArrays into a hamiltonian matrix.
Array2D< double >	getParameterOverlap ()
	Convert the hess terms collected in QMCPropertyArrays into an overlap matrix.
Private Attributes
bool	typePRL
QMCProperties *	properties
QMCPropertyArrays *	fwProperties
double	dt
Friends
ostream &	operator<< (ostream &strm, QMCDerivativeProperties &rhs)
	Formats and prints the properties to a stream in human readable fromat.