Williamson2CorrelationFunction Class Reference

#include <Williamson2CorrelationFunction.h>

Inheritance diagram for Williamson2CorrelationFunction:

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 $r$ .

double get_p_a (int ai)

Partial derivative of function with respect to parameter ai.

double get_p2_xa (int ai)

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

double get_p3_xxa (int ai)

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

void ChebyshevT_old (int n, double x, double &y, double &dy, double &d2y)

void ChebyshevT (int n, double x, double &y, double &dy, double &d2y)

bool isSingular ()

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

void print (ostream &strm)

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

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 getFirstDerivativeValue ()

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

double getSecondDerivativeValue ()

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

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.

Protected Attributes

double FunctionValue

double dFunctionValue

double d2FunctionValue

Private Attributes

double g

double A

double A2

double F

double A2F

double s2g

double B

double r

double x

double L

double yuk

double dyuk

double d2yuk

double dyuk_a

double d2yuk_a

double d3yuk_a

double ir

double t1

double t2

double temper

double dtemper

double d2temper

double dG_a

double dG_xa

double dG_xxa

double pre

double dpre

double d2pre

int n

double xbar

double dxbar

double d2xbar

double sum_Tn

double sum_dTn

double sum_d2Tn

Array1D< double > Tn

Array1D< double > dTn

Array1D< double > d2Tn

Array1D< double > co

Detailed Description

Definition at line 10 of file Williamson2CorrelationFunction.h.

Member Function Documentation

void Williamson2CorrelationFunction::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.

Reimplemented from FixedCuspPadeCorrelationFunction.

Definition at line 21 of file Williamson2CorrelationFunction.cpp.

References A, A2, A2F, Array1D< T >::allocate(), B, co, d2Tn, Array1D< T >::dim1(), dTn, F, g, L, n, s2g, and Tn.

void Williamson2CorrelationFunction::evaluate ( double r ) [virtual]

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

Reimplemented from FixedCuspPadeCorrelationFunction.

Definition at line 92 of file Williamson2CorrelationFunction.cpp.

References A, A2, A2F, ChebyshevT(), FixedCuspPadeCorrelationFunction::d2FunctionValue, d2pre, d2temper, d2xbar, d2yuk, d2yuk_a, d3yuk_a, FixedCuspPadeCorrelationFunction::dFunctionValue, dG_a, dG_xa, dG_xxa, dpre, dtemper, dxbar, dyuk, dyuk_a, F, FixedCuspPadeCorrelationFunction::FunctionValue, ir, IeeeMath::isNaN(), isSingular(), L, n, pre, print(), r, s2g, SCALE_CHBY, t1, t2, temper, WJ_C_TYPE, WJ_SCALE, x, xbar, and yuk.

double Williamson2CorrelationFunction::get_p_a ( int ai ) [virtual]

Partial derivative of function with respect to parameter ai.

Reimplemented from FixedCuspPadeCorrelationFunction.

Definition at line 232 of file Williamson2CorrelationFunction.cpp.

References FixedCuspPadeCorrelationFunction::dFunctionValue, dG_a, dyuk_a, QMCInput::flags, globalInput, L, QMCFlags::optimize_L, pre, r, temper, and Tn.

double Williamson2CorrelationFunction::get_p2_xa ( int ai ) [virtual]

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

Reimplemented from FixedCuspPadeCorrelationFunction.

Definition at line 269 of file Williamson2CorrelationFunction.cpp.

References FixedCuspPadeCorrelationFunction::d2FunctionValue, d2yuk_a, FixedCuspPadeCorrelationFunction::dFunctionValue, dG_xa, dpre, dtemper, dTn, dxbar, dyuk_a, QMCInput::flags, globalInput, L, QMCFlags::optimize_L, pre, r, temper, and Tn.

double Williamson2CorrelationFunction::get_p3_xxa ( int ai ) [virtual]

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

Reimplemented from FixedCuspPadeCorrelationFunction.

Definition at line 306 of file Williamson2CorrelationFunction.cpp.

References FixedCuspPadeCorrelationFunction::d2FunctionValue, d2pre, d2temper, d2Tn, d2xbar, d2yuk_a, d3yuk_a, dG_xxa, dpre, dtemper, dTn, dxbar, dyuk_a, QMCInput::flags, globalInput, L, QMCFlags::optimize_L, pre, temper, and Tn.

void Williamson2CorrelationFunction::ChebyshevT_old	(	int	n,
		double	x,
		double &	y,
		double &	dy,
		double &	d2y
	)

void Williamson2CorrelationFunction::ChebyshevT	(	int	n,
		double	x,
		double &	y,
		double &	dy,
		double &	d2y
	)

Definition at line 398 of file Williamson2CorrelationFunction.cpp.

References co, d2Tn, dTn, and Tn.

Referenced by evaluate().

bool Williamson2CorrelationFunction::isSingular ( ) [virtual]

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

Reimplemented from FixedCuspPadeCorrelationFunction.

Definition at line 393 of file Williamson2CorrelationFunction.cpp.

References A, g, and L.

Referenced by evaluate().

void Williamson2CorrelationFunction::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 FixedCuspPadeCorrelationFunction.

Definition at line 345 of file Williamson2CorrelationFunction.cpp.

References A, A2, B, co, F, StringManipulation::fancyDoubleToString(), g, L, n, SCALE_CHBY, WJ_C_TYPE, and WJ_SCALE.

Referenced by evaluate().

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

Returns all of the poles of the correlation function.

Implements QMCCorrelationFunction.

Definition at line 71 of file FixedCuspPadeCorrelationFunction.cpp.

References FixedCuspPadeCorrelationFunction::Denominator, and Polynomial::getRoots().

double FixedCuspPadeCorrelationFunction::getFunctionValue ( ) [virtual, inherited]

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

Implements QMCCorrelationFunction.

Definition at line 101 of file FixedCuspPadeCorrelationFunction.cpp.

References FixedCuspPadeCorrelationFunction::FunctionValue.

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

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

double FixedCuspPadeCorrelationFunction::getFirstDerivativeValue ( ) [virtual, inherited]

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 FixedCuspPadeCorrelationFunction::dFunctionValue.

double FixedCuspPadeCorrelationFunction::getSecondDerivativeValue ( ) [virtual, inherited]

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 FixedCuspPadeCorrelationFunction::d2FunctionValue.

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

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 FixedCuspPadeCorrelationFunction::Numerator.

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

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

Implements QMCCorrelationFunction.

Definition at line 219 of file FixedCuspPadeCorrelationFunction.cpp.

References FixedCuspPadeCorrelationFunction::Denominator, and Polynomial::getCoefficients().

Member Data Documentation

double Williamson2CorrelationFunction::g [private]

Definition at line 13 of file Williamson2CorrelationFunction.h.

Referenced by initializeParameters(), isSingular(), and print().

double Williamson2CorrelationFunction::A [private]

Definition at line 13 of file Williamson2CorrelationFunction.h.

Referenced by evaluate(), initializeParameters(), isSingular(), and print().

double Williamson2CorrelationFunction::A2 [private]

Definition at line 13 of file Williamson2CorrelationFunction.h.

Referenced by evaluate(), initializeParameters(), and print().

double Williamson2CorrelationFunction::F [private]

Definition at line 13 of file Williamson2CorrelationFunction.h.

Referenced by evaluate(), initializeParameters(), and print().

double Williamson2CorrelationFunction::A2F [private]

Definition at line 13 of file Williamson2CorrelationFunction.h.

Referenced by evaluate(), and initializeParameters().

double Williamson2CorrelationFunction::s2g [private]

Definition at line 13 of file Williamson2CorrelationFunction.h.

Referenced by evaluate(), and initializeParameters().

double Williamson2CorrelationFunction::B [private]

Definition at line 15 of file Williamson2CorrelationFunction.h.

Referenced by initializeParameters(), and print().

double Williamson2CorrelationFunction::r [private]

Definition at line 16 of file Williamson2CorrelationFunction.h.

Referenced by evaluate(), get_p2_xa(), and get_p_a().

double Williamson2CorrelationFunction::x [private]

Definition at line 16 of file Williamson2CorrelationFunction.h.

Referenced by evaluate().

double Williamson2CorrelationFunction::L [private]

Definition at line 16 of file Williamson2CorrelationFunction.h.

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

double Williamson2CorrelationFunction::yuk [private]

Definition at line 19 of file Williamson2CorrelationFunction.h.

Referenced by evaluate().

double Williamson2CorrelationFunction::dyuk [private]

Definition at line 19 of file Williamson2CorrelationFunction.h.

Referenced by evaluate().

double Williamson2CorrelationFunction::d2yuk [private]

Definition at line 19 of file Williamson2CorrelationFunction.h.

Referenced by evaluate().

double Williamson2CorrelationFunction::dyuk_a [private]

Definition at line 20 of file Williamson2CorrelationFunction.h.

Referenced by evaluate(), get_p2_xa(), get_p3_xxa(), and get_p_a().

double Williamson2CorrelationFunction::d2yuk_a [private]

Definition at line 20 of file Williamson2CorrelationFunction.h.

Referenced by evaluate(), get_p2_xa(), and get_p3_xxa().

double Williamson2CorrelationFunction::d3yuk_a [private]

Definition at line 20 of file Williamson2CorrelationFunction.h.

Referenced by evaluate(), and get_p3_xxa().

double Williamson2CorrelationFunction::ir [private]

Definition at line 21 of file Williamson2CorrelationFunction.h.

Referenced by evaluate().

double Williamson2CorrelationFunction::t1 [private]

Definition at line 21 of file Williamson2CorrelationFunction.h.

Referenced by evaluate().

double Williamson2CorrelationFunction::t2 [private]

Definition at line 21 of file Williamson2CorrelationFunction.h.

Referenced by evaluate().

double Williamson2CorrelationFunction::temper [private]

Definition at line 23 of file Williamson2CorrelationFunction.h.

Referenced by evaluate(), get_p2_xa(), get_p3_xxa(), and get_p_a().

double Williamson2CorrelationFunction::dtemper [private]

Definition at line 23 of file Williamson2CorrelationFunction.h.

Referenced by evaluate(), get_p2_xa(), and get_p3_xxa().

double Williamson2CorrelationFunction::d2temper [private]

Definition at line 23 of file Williamson2CorrelationFunction.h.

Referenced by evaluate(), and get_p3_xxa().

double Williamson2CorrelationFunction::dG_a [private]

Definition at line 25 of file Williamson2CorrelationFunction.h.

Referenced by evaluate(), and get_p_a().

double Williamson2CorrelationFunction::dG_xa [private]

Definition at line 25 of file Williamson2CorrelationFunction.h.

Referenced by evaluate(), and get_p2_xa().

double Williamson2CorrelationFunction::dG_xxa [private]

Definition at line 25 of file Williamson2CorrelationFunction.h.

Referenced by evaluate(), and get_p3_xxa().

double Williamson2CorrelationFunction::pre [private]

Definition at line 26 of file Williamson2CorrelationFunction.h.

Referenced by evaluate(), get_p2_xa(), get_p3_xxa(), and get_p_a().

double Williamson2CorrelationFunction::dpre [private]

Definition at line 26 of file Williamson2CorrelationFunction.h.

Referenced by evaluate(), get_p2_xa(), and get_p3_xxa().

double Williamson2CorrelationFunction::d2pre [private]

Definition at line 26 of file Williamson2CorrelationFunction.h.

Referenced by evaluate(), and get_p3_xxa().

int Williamson2CorrelationFunction::n [private]

Definition at line 28 of file Williamson2CorrelationFunction.h.

Referenced by evaluate(), initializeParameters(), and print().

double Williamson2CorrelationFunction::xbar [private]

Definition at line 29 of file Williamson2CorrelationFunction.h.

Referenced by evaluate().

double Williamson2CorrelationFunction::dxbar [private]

Definition at line 29 of file Williamson2CorrelationFunction.h.

Referenced by evaluate(), get_p2_xa(), and get_p3_xxa().

double Williamson2CorrelationFunction::d2xbar [private]

Definition at line 29 of file Williamson2CorrelationFunction.h.

Referenced by evaluate(), and get_p3_xxa().

double Williamson2CorrelationFunction::sum_Tn [private]

Definition at line 30 of file Williamson2CorrelationFunction.h.

double Williamson2CorrelationFunction::sum_dTn [private]

Definition at line 30 of file Williamson2CorrelationFunction.h.

double Williamson2CorrelationFunction::sum_d2Tn [private]

Definition at line 30 of file Williamson2CorrelationFunction.h.

Array1D<double> Williamson2CorrelationFunction::Tn [private]

Definition at line 31 of file Williamson2CorrelationFunction.h.

Referenced by ChebyshevT(), get_p2_xa(), get_p3_xxa(), get_p_a(), and initializeParameters().

Array1D<double> Williamson2CorrelationFunction::dTn [private]

Definition at line 32 of file Williamson2CorrelationFunction.h.

Referenced by ChebyshevT(), get_p2_xa(), get_p3_xxa(), and initializeParameters().

Array1D<double> Williamson2CorrelationFunction::d2Tn [private]

Definition at line 33 of file Williamson2CorrelationFunction.h.

Referenced by ChebyshevT(), get_p3_xxa(), and initializeParameters().

Array1D<double> Williamson2CorrelationFunction::co [private]

Definition at line 34 of file Williamson2CorrelationFunction.h.

Referenced by ChebyshevT(), initializeParameters(), and print().

double FixedCuspPadeCorrelationFunction::FunctionValue [protected, inherited]

Definition at line 29 of file FixedCuspPadeCorrelationFunction.h.

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

double FixedCuspPadeCorrelationFunction::dFunctionValue [protected, inherited]

Definition at line 30 of file FixedCuspPadeCorrelationFunction.h.

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

double FixedCuspPadeCorrelationFunction::d2FunctionValue [protected, inherited]

Definition at line 31 of file FixedCuspPadeCorrelationFunction.h.

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

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 .
double	get_p_a (int ai)
	Partial derivative of function with respect to parameter ai.
double	get_p2_xa (int ai)
	Second Partial derivative of function with respect to parameters x and ai.
double	get_p3_xxa (int ai)
	Third Partial derivative of function with respect to parameters x, x, and ai.
void	ChebyshevT_old (int n, double x, double &y, double &dy, double &d2y)
void	ChebyshevT (int n, double x, double &y, double &dy, double &d2y)
bool	isSingular ()
	Returns if the correlation function has a singularity in the domain $r\geq0$ , and false otherwise.
void	print (ostream &strm)
	Override this function if there's some Jastrow specific message you want to print.
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	getFirstDerivativeValue ()
	Gets the value of the first derivative of the correlation function for the last evaluated .
double	getSecondDerivativeValue ()
	Gets the value of the second derivative of the correlation function for the last evaluated .
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.
Protected Attributes
double	FunctionValue
double	dFunctionValue
double	d2FunctionValue
Private Attributes
double	g
double	A
double	A2
double	F
double	A2F
double	s2g
double	B
double	r
double	x
double	L
double	yuk
double	dyuk
double	d2yuk
double	dyuk_a
double	d2yuk_a
double	d3yuk_a
double	ir
double	t1
double	t2
double	temper
double	dtemper
double	d2temper
double	dG_a
double	dG_xa
double	dG_xxa
double	pre
double	dpre
double	d2pre
int	n
double	xbar
double	dxbar
double	d2xbar
double	sum_Tn
double	sum_dTn
double	sum_d2Tn
Array1D< double >	Tn
Array1D< double >	dTn
Array1D< double >	d2Tn
Array1D< double >	co