ZeroThreeBodyCorrelationFunction Class Reference

This is the three body correlation function that returns zeros- there is no interaction between the particles. More...

#include <ZeroThreeBodyCorrelationFunction.h>

Inheritance diagram for ZeroThreeBodyCorrelationFunction:

List of all members.

Public Member Functions

void initializeParameters (int electron_nucleus, int electron_electron, Array1D< double > &Parameters, int C, double max)

Initializes the correlation function with a specified set of parameters.

bool setElectron (bool first, Array1D< double > &xyz, double dist)

void evaluate (Array1D< double > &xyz12, double r12)

Evaluates the correlation function and its first two derivatives at $r$ .

double getFunctionValue ()

Gets the value of the correlation function for the last evaluated $r$ .

double getFunctionValue (double r12, double r1, double r2)

Evaluate the function as fast as possible by skipping the evaluation of the derivatives.

double get_p_a (int ai)

Partial derivative of function with respect to parameter ai.

Array1D< double > * getElectron1Gradient ()

Gets the gradient of the correlation function for electron 1 at the last evaluated configuration.

Array1D< double > * getElectron2Gradient ()

Gets the gradient of the correlation function for electron 2 at the last evaluated configuration.

double get_p2_xa (bool e1, int xyz, int ai)

Second Partial derivative of function with respect to parameters x and ai.

double getLaplacianValue ()

Gets the value of the Laplacian of the correlation function with respect to electrons one and two at the last evaluated configuration.

double get_p3_xxa (int ai)

Third Partial derivative of function with respect to parameters x, x, and ai.

double getCutoffDist ()

Returns the cutoff for the electron-nucleus distance for this function.

virtual void print (ostream &strm)

Override this function if there's some Jastrow specific message you want to print.

Private Attributes

Array1D< double > grad1

Array1D< double > grad2

Detailed Description

This is the three body correlation function that returns zeros- there is no interaction between the particles.

Definition at line 23 of file ZeroThreeBodyCorrelationFunction.h.

Member Function Documentation

void ZeroThreeBodyCorrelationFunction::initializeParameters	(	int	electron_nucleus,
		int	electron_electron,
		Array1D< double > &	Parameters,
		int	power,
		double	max_dist
	)			`[virtual]`

Initializes the correlation function with a specified set of parameters.

This must be called every time the parameters are changed.

Implements QMCThreeBodyCorrelationFunction.

Definition at line 15 of file ZeroThreeBodyCorrelationFunction.cpp.

References Array1D< T >::allocate(), grad1, and grad2.

bool ZeroThreeBodyCorrelationFunction::setElectron	(	bool	first,
		Array1D< double > &	xyz,
		double	dist
	)			`[virtual]`

Implements QMCThreeBodyCorrelationFunction.

Definition at line 25 of file ZeroThreeBodyCorrelationFunction.cpp.

void ZeroThreeBodyCorrelationFunction::evaluate	(	Array1D< double > &	xyz12,
		double	r12
	)			`[virtual]`

Evaluates the correlation function and its first two derivatives at $r$ .

Implements QMCThreeBodyCorrelationFunction.

Definition at line 30 of file ZeroThreeBodyCorrelationFunction.cpp.

double ZeroThreeBodyCorrelationFunction::getFunctionValue ( ) [virtual]

Gets the value of the correlation function for the last evaluated $r$ .

Implements QMCThreeBodyCorrelationFunction.

Definition at line 35 of file ZeroThreeBodyCorrelationFunction.cpp.

double ZeroThreeBodyCorrelationFunction::getFunctionValue	(	double	r12,
		double	r1,
		double	r2
	)			`[virtual]`

Evaluate the function as fast as possible by skipping the evaluation of the derivatives.

Implements QMCThreeBodyCorrelationFunction.

Definition at line 40 of file ZeroThreeBodyCorrelationFunction.cpp.

double ZeroThreeBodyCorrelationFunction::get_p_a ( int ai ) [virtual]

Partial derivative of function with respect to parameter ai.

Implements QMCThreeBodyCorrelationFunction.

Definition at line 45 of file ZeroThreeBodyCorrelationFunction.cpp.

Array1D< double > * ZeroThreeBodyCorrelationFunction::getElectron1Gradient ( ) [virtual]

Gets the gradient of the correlation function for electron 1 at the last evaluated configuration.

Implements QMCThreeBodyCorrelationFunction.

Definition at line 50 of file ZeroThreeBodyCorrelationFunction.cpp.

References grad1.

Array1D< double > * ZeroThreeBodyCorrelationFunction::getElectron2Gradient ( ) [virtual]

Gets the gradient of the correlation function for electron 2 at the last evaluated configuration.

Implements QMCThreeBodyCorrelationFunction.

Definition at line 55 of file ZeroThreeBodyCorrelationFunction.cpp.

References grad2.

double ZeroThreeBodyCorrelationFunction::get_p2_xa	(	bool	e1,
		int	xyz,
		int	ai
	)			`[virtual]`

Second Partial derivative of function with respect to parameters x and ai.

Implements QMCThreeBodyCorrelationFunction.

Definition at line 60 of file ZeroThreeBodyCorrelationFunction.cpp.

double ZeroThreeBodyCorrelationFunction::getLaplacianValue ( ) [virtual]

Gets the value of the Laplacian of the correlation function with respect to electrons one and two at the last evaluated configuration.

Implements QMCThreeBodyCorrelationFunction.

Definition at line 65 of file ZeroThreeBodyCorrelationFunction.cpp.

double ZeroThreeBodyCorrelationFunction::get_p3_xxa ( int ai ) [virtual]

Third Partial derivative of function with respect to parameters x, x, and ai.

Implements QMCThreeBodyCorrelationFunction.

Definition at line 70 of file ZeroThreeBodyCorrelationFunction.cpp.

double ZeroThreeBodyCorrelationFunction::getCutoffDist ( ) [virtual]

Returns the cutoff for the electron-nucleus distance for this function.

Implements QMCThreeBodyCorrelationFunction.

Definition at line 75 of file ZeroThreeBodyCorrelationFunction.cpp.

virtual void QMCThreeBodyCorrelationFunction::print ( ostream & strm ) [inline, virtual, inherited]

Override this function if there's some Jastrow specific message you want to print.

It will be called right after the Jastrow is initialized.

Reimplemented in CambridgeThreeBodyCorrelationFunction.

Definition at line 107 of file QMCThreeBodyCorrelationFunction.h.

Referenced by QMCThreeBodyJastrow::collectForPair(), and QMCJastrowParameters::read().

Member Data Documentation

Array1D<double> ZeroThreeBodyCorrelationFunction::grad1 [private]

Definition at line 50 of file ZeroThreeBodyCorrelationFunction.h.

Referenced by getElectron1Gradient(), and initializeParameters().

Array1D<double> ZeroThreeBodyCorrelationFunction::grad2 [private]

Definition at line 51 of file ZeroThreeBodyCorrelationFunction.h.

Referenced by getElectron2Gradient(), and initializeParameters().

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


Public Member Functions
void	initializeParameters (int electron_nucleus, int electron_electron, Array1D< double > &Parameters, int C, double max)
	Initializes the correlation function with a specified set of parameters.
bool	setElectron (bool first, Array1D< double > &xyz, double dist)
void	evaluate (Array1D< double > &xyz12, double r12)
	Evaluates the correlation function and its first two derivatives at .
double	getFunctionValue ()
	Gets the value of the correlation function for the last evaluated .
double	getFunctionValue (double r12, double r1, double r2)
	Evaluate the function as fast as possible by skipping the evaluation of the derivatives.
double	get_p_a (int ai)
	Partial derivative of function with respect to parameter ai.
Array1D< double > *	getElectron1Gradient ()
	Gets the gradient of the correlation function for electron 1 at the last evaluated configuration.
Array1D< double > *	getElectron2Gradient ()
	Gets the gradient of the correlation function for electron 2 at the last evaluated configuration.
double	get_p2_xa (bool e1, int xyz, int ai)
	Second Partial derivative of function with respect to parameters x and ai.
double	getLaplacianValue ()
	Gets the value of the Laplacian of the correlation function with respect to electrons one and two at the last evaluated configuration.
double	get_p3_xxa (int ai)
	Third Partial derivative of function with respect to parameters x, x, and ai.
double	getCutoffDist ()
	Returns the cutoff for the electron-nucleus distance for this function.
virtual void	print (ostream &strm)
	Override this function if there's some Jastrow specific message you want to print.
Private Attributes
Array1D< double >	grad1
Array1D< double >	grad2