QMCFunctions Class Reference

#include <QMCFunctions.h>

Inheritance diagram for QMCFunctions:

List of all members.

Public Member Functions
	QMCFunctions ()
	Creates a new instance of the class.
	QMCFunctions (QMCInput *input)
	Creates a new instance of the class and initializes it with the data controlling the QMC calculation.
	QMCFunctions (const QMCFunctions &rhs)
	Creates a new instance of the class that is identical to another instance of QMCFunctions.
virtual	~QMCFunctions ()
	Deallocates all memory used by the object.
virtual void	evaluate (Array2D< double > &X, QMCWalkerData &data)=0
	Evaluates all of the calculated properties at X and places the calculated data into the QMCWalkerData struct provided.
virtual void	evaluate (Array1D< QMCWalkerData * > &walkerData, Array1D< Array2D< double > * > &xData, int num)=0
virtual void	calculate_CorrelatedSampling (Array1D< QMCWalkerData * > &walkerData, Array1D< Array2D< double > * > &xData, int num)
	This must be called after calculate_Psi_quantities.
void	operator= (const QMCFunctions &rhs)
	Sets two QMCFunctions objects equal.
Protected Attributes
QMCInput *	Input
int	nalpha
int	nbeta

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Detailed Description

Definition at line 25 of file QMCFunctions.h.

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Constructor & Destructor Documentation

QMCFunctions::QMCFunctions

(

)

[inline]

Creates a new instance of the class.

Definition at line 31 of file QMCFunctions.h.

QMCFunctions::QMCFunctions

(

QMCInput *

input

)

[inline]

Creates a new instance of the class and initializes it with the data controlling the QMC calculation.

Parameters:

input

input data for the calculation

Definition at line 39 of file QMCFunctions.h.

QMCFunctions::QMCFunctions

(

const QMCFunctions &

rhs

)

[inline]

Creates a new instance of the class that is identical to another instance of QMCFunctions.

Parameters:

rhs

object to make a copy of

Definition at line 47 of file QMCFunctions.h.

virtual QMCFunctions::~QMCFunctions

(

)

[inline, virtual]

Deallocates all memory used by the object.

Definition at line 52 of file QMCFunctions.h.

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Member Function Documentation

virtual void QMCFunctions::evaluate	(	Array2D< double > &	X,
		QMCWalkerData &	data
	)			[pure virtual]

Evaluates all of the calculated properties at X and places the calculated data into the QMCWalkerData struct provided.

Two overloaded functions are provided, one of them processes a array of parameters, the other processes just one (useful during a QMCWalker's initialization)

Parameters:

	X	dimensional configuration of electrons represented by a matrix
	data	all the data that a QMCWalker should require
	writeConfig	if the program is writing configs, we need to know here. if true, the walkerData.configOutput will be given its info

Implemented in QMCHarmonicOscillator, and QMCSCFJastrow.

Referenced by QMCWalker::initializeWalkerPosition(), QMCSurfer::mainMenu(), QMCWalker::processPropagation(), QMCRun::propagateWalkers(), QMCRun::randomlyInitializeWalkers(), QMCWalker::readXML(), and QMCSurfer::scanEnergies().

virtual void QMCFunctions::evaluate	(	Array1D< QMCWalkerData * > &	walkerData,
		Array1D< Array2D< double > * > &	xData,
		int	num
	)			[pure virtual]

Implemented in QMCHarmonicOscillator, and QMCSCFJastrow.

virtual void QMCFunctions::calculate_CorrelatedSampling	(	Array1D< QMCWalkerData * > &	walkerData,
		Array1D< Array2D< double > * > &	xData,
		int	num
	)			[inline, virtual]

This must be called after calculate_Psi_quantities.

It assumes that we're only interested Jastrow parameter modifications, recalculate the energy for each set of parameters.

Reimplemented in QMCSCFJastrow.

Definition at line 76 of file QMCFunctions.h.

Referenced by QMCRun::propagateWalkers().

void QMCFunctions::operator=

(

const QMCFunctions &

rhs

)

[inline]

Sets two QMCFunctions objects equal.

Parameters:

rhs

object to set this object equal to

Definition at line 85 of file QMCFunctions.h.

References Input, nalpha, and nbeta.

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Member Data Documentation

QMCInput* QMCFunctions::Input [protected]

Definition at line 93 of file QMCFunctions.h.

Referenced by QMCSCFJastrow::calculate_CIDerivatives(), QMCSCFJastrow::calculate_CorrelatedSampling(), QMCSCFJastrow::calculate_JastrowDerivatives(), QMCSCFJastrow::calculate_Modified_Grad_PsiRatio(), QMCSCFJastrow::calculate_OrbitalDerivatives(), QMCSCFJastrow::calculate_Psi_quantities(), QMCSCFJastrow::checkParameterDerivatives(), QMCSCFJastrow::evaluate(), QMCSCFJastrow::initialize(), QMCSCFJastrow::operator=(), QMCHarmonicOscillator::operator=(), operator=(), QMCHarmonicOscillator::QMCHarmonicOscillator(), and QMCSCFJastrow::update_SCF().

int QMCFunctions::nalpha [protected]

Definition at line 95 of file QMCFunctions.h.

Referenced by QMCSCFJastrow::calculate_CIDerivatives(), QMCSCFJastrow::calculate_OrbitalDerivatives(), QMCSCFJastrow::calculate_Psi_quantities(), QMCSCFJastrow::evaluate(), QMCSCFJastrow::initialize(), QMCSCFJastrow::operator=(), operator=(), QMCSCFJastrow::QMCSCFJastrow(), and QMCSCFJastrow::update_SCF().

int QMCFunctions::nbeta [protected]

Definition at line 95 of file QMCFunctions.h.

Referenced by QMCSCFJastrow::calculate_CIDerivatives(), QMCSCFJastrow::calculate_OrbitalDerivatives(), QMCSCFJastrow::calculate_Psi_quantities(), QMCSCFJastrow::initialize(), QMCSCFJastrow::operator=(), operator=(), QMCSCFJastrow::QMCSCFJastrow(), and QMCSCFJastrow::update_SCF().

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

• QMCFunctions.h