QMCHarmonicOscillator Class Reference

#include <QMCHarmonicOscillator.h>

Inheritance diagram for QMCHarmonicOscillator:

QMCFunctions

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

QMCInputInput
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 $3N$ 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 $3N$ 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().

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]

int QMCFunctions::nalpha [protected, inherited]

int QMCFunctions::nbeta [protected, inherited]


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

Generated on Sat Jul 5 16:14:04 2008 for QMcBeaver by  doxygen 1.5.6