QMCHarmonicOscillator Class Reference

#include <QMCHarmonicOscillator.h>

Inheritance diagram for QMCHarmonicOscillator:

List of all members.

Public Member Functions

QMCHarmonicOscillator ()

Creates a new instance of the class.

QMCHarmonicOscillator (QMCInput *input)

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

QMCHarmonicOscillator (const QMCHarmonicOscillator &rhs)

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

~QMCHarmonicOscillator ()

Deallocates all memory used by the object.

void evaluate (Array1D< QMCWalkerData * > &walkerData, Array1D< Array2D< double > * > &xData, int num)

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

void evaluate (Array2D< double > &X, QMCWalkerData &data)

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

void operator= (const QMCHarmonicOscillator &rhs)

Sets two QMCHarmonicOscillator objects equal.

virtual void calculate_CorrelatedSampling (Array1D< QMCWalkerData * > &walkerData, Array1D< Array2D< double > * > &xData, int num)

This must be called after calculate_Psi_quantities.

Protected Attributes

QMCInput * Input

int nalpha

int nbeta

Private Attributes

double a

double w

double w2div2

double a2

Detailed Description

Definition at line 28 of file QMCHarmonicOscillator.h.

Constructor & Destructor Documentation

QMCHarmonicOscillator::QMCHarmonicOscillator ( ) [inline]

Creates a new instance of the class.

Definition at line 34 of file QMCHarmonicOscillator.h.

QMCHarmonicOscillator::QMCHarmonicOscillator ( QMCInput * input )

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 15 of file QMCHarmonicOscillator.cpp.

References a, a2, QMCFunctions::Input, w, and w2div2.

QMCHarmonicOscillator::QMCHarmonicOscillator ( const QMCHarmonicOscillator & rhs ) [inline]

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

Parameters:

rhs

object to make a copy of

Definition at line 50 of file QMCHarmonicOscillator.h.

QMCHarmonicOscillator::~QMCHarmonicOscillator ( ) [inline]

Deallocates all memory used by the object.

Definition at line 58 of file QMCHarmonicOscillator.h.

Member Function Documentation

void QMCHarmonicOscillator::evaluate	(	Array1D< QMCWalkerData * > &	walkerData,
		Array1D< Array2D< double > * > &	xData,
		int	num
	)			`[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 $N \times 3$ 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

Implements QMCFunctions.

Definition at line 34 of file QMCHarmonicOscillator.cpp.

References a, a2, and w2div2.

Referenced by evaluate().

void QMCHarmonicOscillator::evaluate	(	Array2D< double > &	X,
		QMCWalkerData &	data
	)			`[inline, 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 $N \times 3$ 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

Implements QMCFunctions.

Definition at line 77 of file QMCHarmonicOscillator.h.

References Array1D< T >::allocate(), and evaluate().

void QMCHarmonicOscillator::operator= ( const QMCHarmonicOscillator & rhs ) [inline]

Sets two QMCHarmonicOscillator objects equal.

Parameters:

rhs

object to set this object equal to

Definition at line 93 of file QMCHarmonicOscillator.h.

References QMCFunctions::Input.

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

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().

Member Data Documentation

double QMCHarmonicOscillator::a [private]

Definition at line 99 of file QMCHarmonicOscillator.h.

Referenced by evaluate(), and QMCHarmonicOscillator().

double QMCHarmonicOscillator::w [private]

Definition at line 99 of file QMCHarmonicOscillator.h.

Referenced by QMCHarmonicOscillator().

double QMCHarmonicOscillator::w2div2 [private]

Definition at line 99 of file QMCHarmonicOscillator.h.

Referenced by evaluate(), and QMCHarmonicOscillator().

double QMCHarmonicOscillator::a2 [private]

Definition at line 99 of file QMCHarmonicOscillator.h.

Referenced by evaluate(), and QMCHarmonicOscillator().

QMCInput* QMCFunctions::Input [protected, inherited]

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=(), operator=(), QMCFunctions::operator=(), QMCHarmonicOscillator(), and QMCSCFJastrow::update_SCF().

int QMCFunctions::nalpha [protected, inherited]

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=(), QMCFunctions::operator=(), QMCSCFJastrow::QMCSCFJastrow(), and QMCSCFJastrow::update_SCF().

int QMCFunctions::nbeta [protected, inherited]

Definition at line 95 of file QMCFunctions.h.

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

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


Public Member Functions
	QMCHarmonicOscillator ()
	Creates a new instance of the class.
	QMCHarmonicOscillator (QMCInput *input)
	Creates a new instance of the class and initializes it with the data controlling the QMC calculation.
	QMCHarmonicOscillator (const QMCHarmonicOscillator &rhs)
	Creates a new instance of the class that is identical to another instance of QMCHarmonicOscillator.
	~QMCHarmonicOscillator ()
	Deallocates all memory used by the object.
void	evaluate (Array1D< QMCWalkerData * > &walkerData, Array1D< Array2D< double > * > &xData, int num)
	Evaluates all of the calculated properties at X and places the calculated data into the QMCWalkerData struct provided.
void	evaluate (Array2D< double > &X, QMCWalkerData &data)
	Evaluates all of the calculated properties at X and places the calculated data into the QMCWalkerData struct provided.
void	operator= (const QMCHarmonicOscillator &rhs)
	Sets two QMCHarmonicOscillator objects equal.
virtual void	calculate_CorrelatedSampling (Array1D< QMCWalkerData * > &walkerData, Array1D< Array2D< double > * > &xData, int num)
	This must be called after calculate_Psi_quantities.
Protected Attributes
QMCInput *	Input
int	nalpha
int	nbeta
Private Attributes
double	a
double	w
double	w2div2
double	a2