QMCPropertyArrays Class Reference

This class has the same purpose as QMCProperties, except that I discovered that some MPI implementations do not handle mixing dynamic and static arrays in the same datatype if you're going to make an MPI datatype for it. More...

#include <QMCPropertyArrays.h>

List of all members.

Public Member Functions

QMCPropertyArrays ()

Creates an instance of the class.

~QMCPropertyArrays ()

void zeroOut ()

Sets all of the data in the object to zero.

void matchParametersTo (const QMCPropertyArrays &rhs)

void operator= (const QMCPropertyArrays &rhs)

Sets two objects equal.

QMCPropertyArrays operator+ (QMCPropertyArrays &rhs)

Returns the sum of two QMCPropertyArrays.

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

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

void setCalcForces (bool calcForces, int dim1, int dim2)

Tells the object if basis function densities are being calculated.

void setCalcDensity (bool calcDensity, int nbasisfunctions)

Tells the object if basis function densities are being calculated.

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

Array1D< Array1D< QMCProperty > > props

Array1D< string > names

bool calc_forces

Tells if nuclear forces are being calculated.

Array1D< Array2D< QMCProperty > > nuclearForces

Forces for each atom.

int numDerHessSamples

The first dimension will indicate which parameter the derivative is respect to.

Array2D< double > der

bool hessIsSymmetric

Array1D< Array2D< double > > hess

Array1D< QMCProperty > cs_Energies

bool calc_density

Tells if basis function density is being calculated.

int nBasisFunc

The number of basis functions.

Array1D< QMCProperty > chiDensity

Densities for the basis functions.

Static Public Attributes

static int numFutureWalking = -1

this will always be at least 1 with the smallest element 0 representing future walking turned off

Friends

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

Formats and prints the properties to a stream.

Detailed Description

This class has the same purpose as QMCProperties, except that I discovered that some MPI implementations do not handle mixing dynamic and static arrays in the same datatype if you're going to make an MPI datatype for it.

So this class contains all the dynamic arrays of properties that we're going to want.

Definition at line 57 of file QMCPropertyArrays.h.

Constructor & Destructor Documentation

QMCPropertyArrays::QMCPropertyArrays ( )

Creates an instance of the class.

Definition at line 18 of file QMCPropertyArrays.cpp.

References Array1D< T >::allocate(), calc_density, calc_forces, QMCInput::flags, QMCFlags::future_walking, FW_iR, FW_iR12, FW_iR12_2, FW_iR_2, FW_It, FW_KE, FW_KE_2, FW_KEg, FW_KEg_2, FW_PE, FW_PE_2, FW_R12, FW_R12_2, FW_R2, FW_R2_2, FW_TE, FW_TE_2, globalInput, QMCFlags::input_file_name, names, nBasisFunc, NUM_PROPS, numFutureWalking, props, Array1D< T >::size(), and zeroOut().

QMCPropertyArrays::~QMCPropertyArrays ( )

Definition at line 81 of file QMCPropertyArrays.cpp.

References calc_forces, chiDensity, Array2D< T >::deallocate(), Array1D< T >::deallocate(), der, Array1D< T >::dim1(), hess, nuclearForces, props, and Array1D< T >::size().

Member Function Documentation

void QMCPropertyArrays::zeroOut ( )

Sets all of the data in the object to zero.

Definition at line 136 of file QMCPropertyArrays.cpp.

References Array2D< T >::allocate(), Array1D< T >::allocate(), calc_density, calc_forces, QMCFlags::calculate_Derivatives, chiDensity, cs_Energies, QMCInput::cs_Parameters, Array2D< T >::deallocate(), Array1D< T >::deallocate(), der, Array1D< T >::dim1(), QMCInput::flags, QMCInput::getNumberAIParameters(), globalInput, hess, hessIsSymmetric, nBasisFunc, nuclearForces, numDerHessSamples, numFutureWalking, QMCFlags::optimize_Psi_criteria, props, and Array1D< T >::size().

Referenced by QMCRun::calculateObservables(), QMCManager::gatherExtraProperties(), QMCRun::initialize(), matchParametersTo(), QMCPropertyArrays(), QMCRun::zeroOut(), and QMCManager::zeroOut().

void QMCPropertyArrays::matchParametersTo ( const QMCPropertyArrays & rhs )

Definition at line 229 of file QMCPropertyArrays.cpp.

References calc_density, calc_forces, Array2D< T >::dim1(), Array2D< T >::dim2(), Array1D< T >::get(), nBasisFunc, nuclearForces, setCalcDensity(), setCalcForces(), and zeroOut().

Referenced by operator+(), and operator=().

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

Sets two objects equal.

Definition at line 239 of file QMCPropertyArrays.cpp.

References calc_density, calc_forces, chiDensity, cs_Energies, der, hess, matchParametersTo(), nuclearForces, numDerHessSamples, and props.

QMCPropertyArrays QMCPropertyArrays::operator+ ( QMCPropertyArrays & rhs )

Returns the sum of two QMCPropertyArrays.

Returns:: sum of two QMCPropertyArrays

Definition at line 261 of file QMCPropertyArrays.cpp.

References calc_forces, Array1D< T >::dim1(), matchParametersTo(), nuclearForces, numFutureWalking, props, and Array1D< T >::size().

void QMCPropertyArrays::newSample	(	QMCPropertyArrays *	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 QMCPropertyArrays 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 201 of file QMCPropertyArrays.cpp.

References calc_density, calc_forces, chiDensity, cs_Energies, Array1D< T >::dim1(), nBasisFunc, nuclearForces, numFutureWalking, props, and Array1D< T >::size().

Referenced by QMCRun::calculateObservables().

void QMCPropertyArrays::setCalcForces	(	bool	calcForces,
		int	dim1,
		int	dim2
	)

Tells the object if basis function densities are being calculated.

Parameters:

	calcDensity-	true if densities are being calculated.
	nbasisfunctions-	number of basis functions.

Definition at line 118 of file QMCPropertyArrays.cpp.

References Array1D< T >::allocate(), calc_forces, Array1D< T >::deallocate(), Array1D< T >::dim1(), nuclearForces, and numFutureWalking.

Referenced by QMCRun::initialize(), QMCManager::initialize(), and matchParametersTo().

void QMCPropertyArrays::setCalcDensity	(	bool	calcDensity,
		int	nbasisfunctions
	)

Tells the object if basis function densities are being calculated.

Parameters:

	calcDensity-	true if densities are being calculated.
	nbasisfunctions-	number of basis functions.

Definition at line 102 of file QMCPropertyArrays.cpp.

References Array1D< T >::allocate(), calc_density, chiDensity, Array1D< T >::deallocate(), and nBasisFunc.

Referenced by QMCRun::initialize(), QMCManager::initialize(), and matchParametersTo().

void QMCPropertyArrays::toXML ( ostream & strm )

Writes the state of this object to an XML stream.

Parameters:

strm

XML stream

Definition at line 286 of file QMCPropertyArrays.cpp.

References calc_density, calc_forces, chiDensity, Array1D< T >::dim1(), QMCInput::flags, QMCFlags::future_walking, globalInput, names, nBasisFunc, nuclearForces, numFutureWalking, props, and Array1D< T >::size().

Referenced by QMCRun::toXML().

bool QMCPropertyArrays::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 333 of file QMCPropertyArrays.cpp.

References calc_density, calc_forces, chiDensity, Array1D< T >::dim1(), nBasisFunc, nuclearForces, numFutureWalking, props, and Array1D< T >::size().

Referenced by QMCRun::readXML().

Friends And Related Function Documentation

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

Formats and prints the properties to a stream.

Definition at line 384 of file QMCPropertyArrays.cpp.

Member Data Documentation

int QMCPropertyArrays::numFutureWalking = -1 [static]

this will always be at least 1 with the smallest element 0 representing future walking turned off

Definition at line 65 of file QMCPropertyArrays.h.

Referenced by newSample(), operator+(), operator<<(), QMCPropertyArrays(), readXML(), setCalcForces(), toXML(), and zeroOut().

Array1D< Array1D<QMCProperty> > QMCPropertyArrays::props

Definition at line 67 of file QMCPropertyArrays.h.

Referenced by QMCWalker::calculateObservables(), QMCManager::gatherExtraProperties(), QMCDerivativeProperties::getVirialRatio(), QMCDerivativeProperties::getVirialRatioVariance(), newSample(), operator+(), operator<<(), operator=(), QMCPropertyArrays(), readXML(), toXML(), zeroOut(), and ~QMCPropertyArrays().

Array1D<string> QMCPropertyArrays::names

Definition at line 68 of file QMCPropertyArrays.h.

Referenced by operator<<(), QMCPropertyArrays(), and toXML().

bool QMCPropertyArrays::calc_forces

Tells if nuclear forces are being calculated.

Definition at line 73 of file QMCPropertyArrays.h.

Referenced by matchParametersTo(), newSample(), operator+(), operator<<(), operator=(), QMCPropertyArrays(), readXML(), setCalcForces(), toXML(), zeroOut(), and ~QMCPropertyArrays().

Array1D< Array2D<QMCProperty> > QMCPropertyArrays::nuclearForces

Forces for each atom.

Definition at line 78 of file QMCPropertyArrays.h.

Referenced by QMCWalker::calculateObservables(), QMCManager::gatherForces(), matchParametersTo(), newSample(), operator+(), operator<<(), operator=(), readXML(), setCalcForces(), toXML(), QMCManager::writeForces(), zeroOut(), and ~QMCPropertyArrays().

int QMCPropertyArrays::numDerHessSamples

The first dimension will indicate which parameter the derivative is respect to.

The second dimension will hold all the terms necessary to do the average.

Definition at line 86 of file QMCPropertyArrays.h.

Referenced by QMCWalker::calculateDerivatives(), QMCManager::gatherExtraProperties(), operator=(), and zeroOut().

Array2D<double> QMCPropertyArrays::der

Definition at line 87 of file QMCPropertyArrays.h.

Referenced by QMCWalker::calculateDerivatives(), QMCManager::gatherExtraProperties(), QMCDerivativeProperties::getParameterGradient(), QMCDerivativeProperties::getParameterHamiltonian(), QMCDerivativeProperties::getParameterHessian(), QMCDerivativeProperties::getParameterOverlap(), operator<<(), operator=(), zeroOut(), and ~QMCPropertyArrays().

bool QMCPropertyArrays::hessIsSymmetric

Definition at line 91 of file QMCPropertyArrays.h.

Referenced by operator<<(), and zeroOut().

Array1D< Array2D<double> > QMCPropertyArrays::hess

Definition at line 92 of file QMCPropertyArrays.h.

Referenced by QMCWalker::calculateDerivatives(), QMCManager::gatherExtraProperties(), QMCDerivativeProperties::getParameterHamiltonian(), QMCDerivativeProperties::getParameterHessian(), QMCDerivativeProperties::getParameterOverlap(), operator<<(), operator=(), zeroOut(), and ~QMCPropertyArrays().

Array1D< QMCProperty > QMCPropertyArrays::cs_Energies

Definition at line 94 of file QMCPropertyArrays.h.

Referenced by QMCWalker::calculateObservables(), QMCManager::gatherExtraProperties(), QMCDerivativeProperties::getCorrelatedSamples(), newSample(), operator<<(), operator=(), and zeroOut().

bool QMCPropertyArrays::calc_density

Tells if basis function density is being calculated.

Definition at line 99 of file QMCPropertyArrays.h.

Referenced by matchParametersTo(), newSample(), operator=(), QMCPropertyArrays(), readXML(), setCalcDensity(), toXML(), and zeroOut().

int QMCPropertyArrays::nBasisFunc

The number of basis functions.

Only has a value if calc_density is true.

Definition at line 104 of file QMCPropertyArrays.h.

Referenced by matchParametersTo(), newSample(), QMCPropertyArrays(), readXML(), setCalcDensity(), toXML(), and zeroOut().

Array1D<QMCProperty> QMCPropertyArrays::chiDensity

Densities for the basis functions.

Definition at line 109 of file QMCPropertyArrays.h.

Referenced by QMCWalker::calculateObservables(), QMCManager::gatherDensities(), newSample(), operator=(), readXML(), setCalcDensity(), toXML(), QMCManager::writeBFDensity(), zeroOut(), and ~QMCPropertyArrays().

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


Public Member Functions
	QMCPropertyArrays ()
	Creates an instance of the class.
	~QMCPropertyArrays ()
void	zeroOut ()
	Sets all of the data in the object to zero.
void	matchParametersTo (const QMCPropertyArrays &rhs)
void	operator= (const QMCPropertyArrays &rhs)
	Sets two objects equal.
QMCPropertyArrays	operator+ (QMCPropertyArrays &rhs)
	Returns the sum of two QMCPropertyArrays.
void	newSample (QMCPropertyArrays *newProperties, double weight, int nwalkers)
	Adds the statistics calculated for a time step to the object as new samples.
void	setCalcForces (bool calcForces, int dim1, int dim2)
	Tells the object if basis function densities are being calculated.
void	setCalcDensity (bool calcDensity, int nbasisfunctions)
	Tells the object if basis function densities are being calculated.
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
Array1D< Array1D< QMCProperty > >	props
Array1D< string >	names
bool	calc_forces
	Tells if nuclear forces are being calculated.
Array1D< Array2D< QMCProperty > >	nuclearForces
	Forces for each atom.
int	numDerHessSamples
	The first dimension will indicate which parameter the derivative is respect to.
Array2D< double >	der
bool	hessIsSymmetric
Array1D< Array2D< double > >	hess
Array1D< QMCProperty >	cs_Energies
bool	calc_density
	Tells if basis function density is being calculated.
int	nBasisFunc
	The number of basis functions.
Array1D< QMCProperty >	chiDensity
	Densities for the basis functions.
Static Public Attributes
static int	numFutureWalking = -1
	this will always be at least 1 with the smallest element 0 representing future walking turned off
Friends
ostream &	operator<< (ostream &strm, QMCPropertyArrays &rhs)
	Formats and prints the properties to a stream.