Umrigar2CorrelationFunction Class Reference

This 2 body Jastrow function is based on the version described by Filippi and Umrigar in "Multiconfiguration wave functions for quantum Monte Carlo calculations of first-row diatomic molecules" in JCP 105, pg 213 1996. More...

#include <Umrigar2CorrelationFunction.h>

Inheritance diagram for Umrigar2CorrelationFunction:

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.

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 U

double dU_dr

double dU_drr

double dU_dk

double dU_dkr

double dU_dkrr

double k

double g

double a

double b

double B

double dB

double r

double den

double iden

double iden2

bool optimizeG

Detailed Description

This 2 body Jastrow function is based on the version described by Filippi and Umrigar in "Multiconfiguration wave functions for quantum Monte Carlo calculations of first-row diatomic molecules" in JCP 105, pg 213 1996.

Definition at line 14 of file Umrigar2CorrelationFunction.h.

Member Function Documentation

void Umrigar2CorrelationFunction::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 4 of file Umrigar2CorrelationFunction.cpp.

References a, B, b, dB, Array1D< T >::dim1(), g, k, and optimizeG.

void Umrigar2CorrelationFunction::evaluate ( double r ) [virtual]

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

Reimplemented from FixedCuspPadeCorrelationFunction.

Definition at line 52 of file Umrigar2CorrelationFunction.cpp.

References B, FixedCuspPadeCorrelationFunction::d2FunctionValue, den, FixedCuspPadeCorrelationFunction::dFunctionValue, dU_dk, dU_dkr, dU_dkrr, dU_dr, dU_drr, FixedCuspPadeCorrelationFunction::FunctionValue, g, iden, iden2, isSingular(), k, r, and U.

double Umrigar2CorrelationFunction::get_p_a ( int ai ) [virtual]

Partial derivative of function with respect to parameter ai.

Reimplemented from FixedCuspPadeCorrelationFunction.

Definition at line 85 of file Umrigar2CorrelationFunction.cpp.

References dB, dU_dk, g, iden, iden2, optimizeG, and U.

double Umrigar2CorrelationFunction::get_p2_xa ( int ai ) [virtual]

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

Reimplemented from FixedCuspPadeCorrelationFunction.

Definition at line 120 of file Umrigar2CorrelationFunction.cpp.

References B, dB, den, dU_dk, dU_dkr, dU_dr, g, iden, iden2, optimizeG, and U.

double Umrigar2CorrelationFunction::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 157 of file Umrigar2CorrelationFunction.cpp.

References B, dB, den, dU_dk, dU_dkr, dU_dkrr, dU_dr, dU_drr, g, iden, iden2, optimizeG, and U.

bool Umrigar2CorrelationFunction::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 225 of file Umrigar2CorrelationFunction.cpp.

References B, and k.

Referenced by evaluate().

void Umrigar2CorrelationFunction::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 208 of file Umrigar2CorrelationFunction.cpp.

References B, b, g, k, and optimizeG.

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 Umrigar2CorrelationFunction::U [private]

Definition at line 17 of file Umrigar2CorrelationFunction.h.

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

double Umrigar2CorrelationFunction::dU_dr [private]

Definition at line 18 of file Umrigar2CorrelationFunction.h.

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

double Umrigar2CorrelationFunction::dU_drr [private]

Definition at line 18 of file Umrigar2CorrelationFunction.h.

Referenced by evaluate(), and get_p3_xxa().

double Umrigar2CorrelationFunction::dU_dk [private]

Definition at line 19 of file Umrigar2CorrelationFunction.h.

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

double Umrigar2CorrelationFunction::dU_dkr [private]

Definition at line 19 of file Umrigar2CorrelationFunction.h.

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

double Umrigar2CorrelationFunction::dU_dkrr [private]

Definition at line 19 of file Umrigar2CorrelationFunction.h.

Referenced by evaluate(), and get_p3_xxa().

double Umrigar2CorrelationFunction::k [private]

Definition at line 21 of file Umrigar2CorrelationFunction.h.

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

double Umrigar2CorrelationFunction::g [private]

Definition at line 22 of file Umrigar2CorrelationFunction.h.

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

double Umrigar2CorrelationFunction::a [private]

Definition at line 24 of file Umrigar2CorrelationFunction.h.

Referenced by initializeParameters().

double Umrigar2CorrelationFunction::b [private]

Definition at line 25 of file Umrigar2CorrelationFunction.h.

Referenced by initializeParameters(), and print().

double Umrigar2CorrelationFunction::B [private]

Definition at line 25 of file Umrigar2CorrelationFunction.h.

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

double Umrigar2CorrelationFunction::dB [private]

Definition at line 25 of file Umrigar2CorrelationFunction.h.

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

double Umrigar2CorrelationFunction::r [private]

Definition at line 27 of file Umrigar2CorrelationFunction.h.

Referenced by evaluate().

double Umrigar2CorrelationFunction::den [private]

Definition at line 29 of file Umrigar2CorrelationFunction.h.

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

double Umrigar2CorrelationFunction::iden [private]

Definition at line 30 of file Umrigar2CorrelationFunction.h.

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

double Umrigar2CorrelationFunction::iden2 [private]

Definition at line 30 of file Umrigar2CorrelationFunction.h.

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

bool Umrigar2CorrelationFunction::optimizeG [private]

Definition at line 32 of file Umrigar2CorrelationFunction.h.

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

double FixedCuspPadeCorrelationFunction::FunctionValue [protected, inherited]

Definition at line 29 of file FixedCuspPadeCorrelationFunction.h.

Referenced by Yukawa2CorrelationFunction::evaluate(), Williamson2CorrelationFunction::evaluate(), 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(), Williamson2CorrelationFunction::evaluate(), evaluate(), FixedCuspPadeCorrelationFunction::evaluate(), Anderson2CorrelationFunction::evaluate(), Yukawa2CorrelationFunction::get_p2_xa(), Williamson2CorrelationFunction::get_p2_xa(), Anderson2CorrelationFunction::get_p2_xa(), Williamson2CorrelationFunction::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(), Williamson2CorrelationFunction::evaluate(), evaluate(), FixedCuspPadeCorrelationFunction::evaluate(), Anderson2CorrelationFunction::evaluate(), Williamson2CorrelationFunction::get_p2_xa(), Anderson2CorrelationFunction::get_p2_xa(), Yukawa2CorrelationFunction::get_p3_xxa(), Williamson2CorrelationFunction::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.
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	U
double	dU_dr
double	dU_drr
double	dU_dk
double	dU_dkr
double	dU_dkrr
double	k
double	g
double	a
double	b
double	B
double	dB
double	r
double	den
double	iden
double	iden2
bool	optimizeG