FixedCuspPadeCorrelationFunction Class Reference

Correlation function which uses a Pade expansion to describe particle-particle interactions. More...

#include <FixedCuspPadeCorrelationFunction.h>

Inheritance diagram for FixedCuspPadeCorrelationFunction:

List of all members.

Public Member Functions

void initializeParameters (Array1D< int > &BeginningIndexOfParameterType, Array1D< double > &Parameters, Array1D< int > &BeginningIndexOfConstantType, Array1D< double > &Constants)

Initializes the correlation function with a specified set of parameters.

void evaluate (double r)

Evaluates the correlation function and it's first two derivatives at $r$ .

bool isSingular ()

Returns $true$ if the correlation function has a singularity in the domain $r\geq0$ , and false otherwise.

Array1D< Complex > getPoles ()

Returns all of the poles of the correlation function.

double getFunctionValue ()

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

double getFunctionValue (double r)

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.

double getFirstDerivativeValue ()

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

double get_p2_xa (int ai)

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

double getSecondDerivativeValue ()

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

double get_p3_xxa (int ai)

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

Array1D< double > getNumeratorCoeffs ()

Returns the coefficients for the numerator of the Jastrow's function.

Array1D< double > getDenominatorCoeffs ()

Returns the coefficients for the denominator of the Jastrow's function.

void print (ostream &strm)

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

Protected Attributes

double FunctionValue

double dFunctionValue

double d2FunctionValue

Private Attributes

Polynomial Numerator

QMCPolynomial Denominator

Detailed Description

Correlation function which uses a Pade expansion to describe particle-particle interactions.

The cusp condition is a fixed constant, and all other parameters will be adjusted during an optimization.

Definition at line 26 of file FixedCuspPadeCorrelationFunction.h.

Member Function Documentation

void FixedCuspPadeCorrelationFunction::initializeParameters	(	Array1D< int > &	BeginningIndexOfParameterType,
		Array1D< double > &	Parameters,
		Array1D< int > &	BeginningIndexOfConstantType,
		Array1D< double > &	Constants
	)			`[virtual]`

Initializes the correlation function with a specified set of parameters.

This must be called every time the parameters are changed.

Implements QMCCorrelationFunction.

Reimplemented in Anderson2CorrelationFunction, Umrigar2CorrelationFunction, Williamson2CorrelationFunction, and Yukawa2CorrelationFunction.

Definition at line 15 of file FixedCuspPadeCorrelationFunction.cpp.

References Denominator, Array1D< T >::dim1(), Polynomial::initialize(), and Numerator.

void FixedCuspPadeCorrelationFunction::evaluate ( double r ) [virtual]

Evaluates the correlation function and it's first two derivatives at $r$ .

Implements QMCCorrelationFunction.

Reimplemented in Anderson2CorrelationFunction, Umrigar2CorrelationFunction, Williamson2CorrelationFunction, and Yukawa2CorrelationFunction.

Definition at line 76 of file FixedCuspPadeCorrelationFunction.cpp.

References d2FunctionValue, Denominator, dFunctionValue, Polynomial::evaluate(), FunctionValue, Polynomial::getFirstDerivativeValue(), Polynomial::getFunctionValue(), Polynomial::getSecondDerivativeValue(), and Numerator.

bool FixedCuspPadeCorrelationFunction::isSingular ( ) [virtual]

Returns $true$ if the correlation function has a singularity in the domain $r\geq0$ , and false otherwise.

Implements QMCCorrelationFunction.

Reimplemented in Anderson2CorrelationFunction, Umrigar2CorrelationFunction, Williamson2CorrelationFunction, and Yukawa2CorrelationFunction.

Definition at line 66 of file FixedCuspPadeCorrelationFunction.cpp.

References Denominator, and QMCPolynomial::hasNonNegativeZeroes().

Array1D< Complex > FixedCuspPadeCorrelationFunction::getPoles ( ) [virtual]

Returns all of the poles of the correlation function.

Implements QMCCorrelationFunction.

Definition at line 71 of file FixedCuspPadeCorrelationFunction.cpp.

References Denominator, and Polynomial::getRoots().

double FixedCuspPadeCorrelationFunction::getFunctionValue ( ) [virtual]

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

Implements QMCCorrelationFunction.

Definition at line 101 of file FixedCuspPadeCorrelationFunction.cpp.

References FunctionValue.

double FixedCuspPadeCorrelationFunction::getFunctionValue ( double r ) [virtual]

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

Implements QMCCorrelationFunction.

Definition at line 106 of file FixedCuspPadeCorrelationFunction.cpp.

References Denominator, Polynomial::getFunctionValue(), and Numerator.

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

Partial derivative of function with respect to parameter ai.

Implements QMCCorrelationFunction.

Reimplemented in Anderson2CorrelationFunction, Umrigar2CorrelationFunction, Williamson2CorrelationFunction, and Yukawa2CorrelationFunction.

Definition at line 111 of file FixedCuspPadeCorrelationFunction.cpp.

References Denominator, FunctionValue, Polynomial::get_p_a(), Polynomial::getFunctionValue(), Polynomial::getNumberCoefficients(), and Numerator.

double FixedCuspPadeCorrelationFunction::getFirstDerivativeValue ( ) [virtual]

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

Implements QMCCorrelationFunction.

Definition at line 131 of file FixedCuspPadeCorrelationFunction.cpp.

References dFunctionValue.

double FixedCuspPadeCorrelationFunction::get_p2_xa ( int ai ) [virtual]

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

Implements QMCCorrelationFunction.

Reimplemented in Anderson2CorrelationFunction, Umrigar2CorrelationFunction, Williamson2CorrelationFunction, and Yukawa2CorrelationFunction.

Definition at line 136 of file FixedCuspPadeCorrelationFunction.cpp.

References Denominator, Polynomial::get_p2_xa(), Polynomial::get_p_a(), Polynomial::getFirstDerivativeValue(), Polynomial::getFunctionValue(), Polynomial::getNumberCoefficients(), and Numerator.

double FixedCuspPadeCorrelationFunction::getSecondDerivativeValue ( ) [virtual]

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

Implements QMCCorrelationFunction.

Definition at line 165 of file FixedCuspPadeCorrelationFunction.cpp.

References d2FunctionValue.

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

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

Implements QMCCorrelationFunction.

Reimplemented in Anderson2CorrelationFunction, Umrigar2CorrelationFunction, Williamson2CorrelationFunction, and Yukawa2CorrelationFunction.

Definition at line 170 of file FixedCuspPadeCorrelationFunction.cpp.

References Denominator, Polynomial::get_p2_xa(), Polynomial::get_p3_xxa(), Polynomial::get_p_a(), Polynomial::getFirstDerivativeValue(), Polynomial::getFunctionValue(), Polynomial::getNumberCoefficients(), Polynomial::getSecondDerivativeValue(), and Numerator.

Array1D< double > FixedCuspPadeCorrelationFunction::getNumeratorCoeffs ( ) [virtual]

Returns the coefficients for the numerator of the Jastrow's function.

Implements QMCCorrelationFunction.

Definition at line 214 of file FixedCuspPadeCorrelationFunction.cpp.

References Polynomial::getCoefficients(), and Numerator.

Array1D< double > FixedCuspPadeCorrelationFunction::getDenominatorCoeffs ( ) [virtual]

Returns the coefficients for the denominator of the Jastrow's function.

Implements QMCCorrelationFunction.

Definition at line 219 of file FixedCuspPadeCorrelationFunction.cpp.

References Denominator, and Polynomial::getCoefficients().

void FixedCuspPadeCorrelationFunction::print ( ostream & strm ) [virtual]

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 from QMCCorrelationFunction.

Reimplemented in Anderson2CorrelationFunction, Umrigar2CorrelationFunction, Williamson2CorrelationFunction, and Yukawa2CorrelationFunction.

Definition at line 224 of file FixedCuspPadeCorrelationFunction.cpp.

References Denominator, Numerator, and Polynomial::print().

Member Data Documentation

double FixedCuspPadeCorrelationFunction::FunctionValue [protected]

Definition at line 29 of file FixedCuspPadeCorrelationFunction.h.

Referenced by Yukawa2CorrelationFunction::evaluate(), Williamson2CorrelationFunction::evaluate(), Umrigar2CorrelationFunction::evaluate(), evaluate(), Anderson2CorrelationFunction::evaluate(), Yukawa2CorrelationFunction::get_p_a(), get_p_a(), and getFunctionValue().

double FixedCuspPadeCorrelationFunction::dFunctionValue [protected]

Definition at line 30 of file FixedCuspPadeCorrelationFunction.h.

Referenced by Yukawa2CorrelationFunction::evaluate(), Williamson2CorrelationFunction::evaluate(), Umrigar2CorrelationFunction::evaluate(), evaluate(), Anderson2CorrelationFunction::evaluate(), Yukawa2CorrelationFunction::get_p2_xa(), Williamson2CorrelationFunction::get_p2_xa(), Anderson2CorrelationFunction::get_p2_xa(), Williamson2CorrelationFunction::get_p_a(), Anderson2CorrelationFunction::get_p_a(), and getFirstDerivativeValue().

double FixedCuspPadeCorrelationFunction::d2FunctionValue [protected]

Definition at line 31 of file FixedCuspPadeCorrelationFunction.h.

Referenced by Yukawa2CorrelationFunction::evaluate(), Williamson2CorrelationFunction::evaluate(), Umrigar2CorrelationFunction::evaluate(), evaluate(), Anderson2CorrelationFunction::evaluate(), Williamson2CorrelationFunction::get_p2_xa(), Anderson2CorrelationFunction::get_p2_xa(), Yukawa2CorrelationFunction::get_p3_xxa(), Williamson2CorrelationFunction::get_p3_xxa(), Anderson2CorrelationFunction::get_p3_xxa(), and getSecondDerivativeValue().

Polynomial FixedCuspPadeCorrelationFunction::Numerator [private]

Definition at line 34 of file FixedCuspPadeCorrelationFunction.h.

Referenced by evaluate(), get_p2_xa(), get_p3_xxa(), get_p_a(), getFunctionValue(), getNumeratorCoeffs(), initializeParameters(), and print().

QMCPolynomial FixedCuspPadeCorrelationFunction::Denominator [private]

Definition at line 35 of file FixedCuspPadeCorrelationFunction.h.

Referenced by evaluate(), get_p2_xa(), get_p3_xxa(), get_p_a(), getDenominatorCoeffs(), getFunctionValue(), getPoles(), initializeParameters(), isSingular(), and print().

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


Public Member Functions
void	initializeParameters (Array1D< int > &BeginningIndexOfParameterType, Array1D< double > &Parameters, Array1D< int > &BeginningIndexOfConstantType, Array1D< double > &Constants)
	Initializes the correlation function with a specified set of parameters.
void	evaluate (double r)
	Evaluates the correlation function and it's first two derivatives at .
bool	isSingular ()
	Returns if the correlation function has a singularity in the domain $r\geq0$ , and false otherwise.
Array1D< Complex >	getPoles ()
	Returns all of the poles of the correlation function.
double	getFunctionValue ()
	Gets the value of the correlation function for the last evaluated .
double	getFunctionValue (double r)
	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.
double	getFirstDerivativeValue ()
	Gets the value of the first derivative of the correlation function for the last evaluated .
double	get_p2_xa (int ai)
	Second Partial derivative of function with respect to parameters x and ai.
double	getSecondDerivativeValue ()
	Gets the value of the second derivative of the correlation function for the last evaluated .
double	get_p3_xxa (int ai)
	Third Partial derivative of function with respect to parameters x, x, and ai.
Array1D< double >	getNumeratorCoeffs ()
	Returns the coefficients for the numerator of the Jastrow's function.
Array1D< double >	getDenominatorCoeffs ()
	Returns the coefficients for the denominator of the Jastrow's function.
void	print (ostream &strm)
	Override this function if there's some Jastrow specific message you want to print.
Protected Attributes
double	FunctionValue
double	dFunctionValue
double	d2FunctionValue
Private Attributes
Polynomial	Numerator
QMCPolynomial	Denominator