QMCCorrelationFunction Class Reference

Interface for a parameterized function describing the interaction of two particles. More...

#include <QMCCorrelationFunction.h>

Inheritance diagram for QMCCorrelationFunction:

Cambridge2CorrelationFunction FixedCuspPadeCorrelationFunction JuliusCorrelationFunction PadeCorrelationFunction ZeroCorrelationFunction Anderson2CorrelationFunction Umrigar2CorrelationFunction Williamson2CorrelationFunction Yukawa2CorrelationFunction

List of all members.

Public Member Functions

virtual ~QMCCorrelationFunction ()
 Virtual destructor.
virtual void initializeParameters (Array1D< int > &BeginningIndexOfParameterType, Array1D< double > &Parameters, Array1D< int > &BeginningIndexOfConstantType, Array1D< double > &Constants)=0
 Initializes the correlation function with a specified set of parameters.
virtual bool isSingular ()=0
 Returns $true$ if the correlation function has a singularity in the domain $r\geq0$, and false otherwise.
virtual Array1D< Complex > getPoles ()=0
 Returns all of the poles of the correlation function.
virtual void evaluate (double r)=0
 Evaluates the correlation function and it's first two derivatives at $r$.
virtual double getFunctionValue ()=0
 Gets the value of the correlation function for the last evaluated $r$.
virtual double getFunctionValue (double r)=0
 Evaluate the function as fast as possible by skipping the evaluation of the derivatives.
virtual double get_p_a (int ai)=0
 Partial derivative of function with respect to parameter ai.
virtual double getFirstDerivativeValue ()=0
 Gets the value of the first derivative of the correlation function for the last evaluated $r$.
virtual double get_p2_xa (int ai)=0
 Second Partial derivative of function with respect to parameters x and ai.
virtual double getSecondDerivativeValue ()=0
 Gets the value of the second derivative of the correlation function for the last evaluated $r$.
virtual double get_p3_xxa (int ai)=0
 Third Partial derivative of function with respect to parameters x, x, and ai.
virtual Array1D< double > getNumeratorCoeffs ()=0
 Returns the coefficients for the numerator of the Jastrow's function.
virtual Array1D< double > getDenominatorCoeffs ()=0
 Returns the coefficients for the denominator of the Jastrow's function.
virtual void print (ostream &strm)
 Override this function if there's some Jastrow specific message you want to print.

Detailed Description

Interface for a parameterized function describing the interaction of two particles.

The trial wavefunction for QMC is $\Psi_{QMC}=\Psi_{Trial}J$ where $J=exp(\sum{u_{i,j}(r_{i,j})})$. $u_{ij}(r_{ij})$ are the QMCCorrelationFunctions describing the interactions of particles $i$ and $j$.

Definition at line 28 of file QMCCorrelationFunction.h.

Constructor & Destructor Documentation

virtual QMCCorrelationFunction::~QMCCorrelationFunction (  )  [inline, virtual]

Virtual destructor.

Definition at line 34 of file QMCCorrelationFunction.h.

Member Function Documentation

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

Initializes the correlation function with a specified set of parameters.

This must be called every time the parameters are changed.

Implemented in Anderson2CorrelationFunction, Cambridge2CorrelationFunction, FixedCuspPadeCorrelationFunction, JuliusCorrelationFunction, PadeCorrelationFunction, Umrigar2CorrelationFunction, Williamson2CorrelationFunction, Yukawa2CorrelationFunction, and ZeroCorrelationFunction.

Referenced by QMCCorrelationFunctionParameters::initializeCorrelationFunctionParameters().

virtual bool QMCCorrelationFunction::isSingular (  )  [pure virtual]

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

Implemented in Anderson2CorrelationFunction, Cambridge2CorrelationFunction, FixedCuspPadeCorrelationFunction, JuliusCorrelationFunction, PadeCorrelationFunction, Umrigar2CorrelationFunction, Williamson2CorrelationFunction, Yukawa2CorrelationFunction, and ZeroCorrelationFunction.

Referenced by QMCCorrelationFunctionParameters::isSingular().

virtual Array1D<Complex> QMCCorrelationFunction::getPoles (  )  [pure virtual]

Returns all of the poles of the correlation function.

Implemented in Cambridge2CorrelationFunction, FixedCuspPadeCorrelationFunction, JuliusCorrelationFunction, PadeCorrelationFunction, and ZeroCorrelationFunction.

Referenced by QMCCorrelationFunctionParameters::getPoles().

virtual void QMCCorrelationFunction::evaluate ( double  r  )  [pure virtual]

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

Implemented in Anderson2CorrelationFunction, Cambridge2CorrelationFunction, FixedCuspPadeCorrelationFunction, JuliusCorrelationFunction, PadeCorrelationFunction, Umrigar2CorrelationFunction, Williamson2CorrelationFunction, Yukawa2CorrelationFunction, and ZeroCorrelationFunction.

Referenced by QMCJastrowElectronElectron::collectForPair(), and QMCJastrowElectronNuclear::evaluate().

virtual double QMCCorrelationFunction::getFunctionValue (  )  [pure virtual]

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

Implemented in Cambridge2CorrelationFunction, FixedCuspPadeCorrelationFunction, JuliusCorrelationFunction, PadeCorrelationFunction, and ZeroCorrelationFunction.

Referenced by QMCJastrowElectronElectron::collectForPair(), QMCJastrowElectronNuclear::evaluate(), QMCJastrowElectronNuclear::jastrowOnGrid(), and QMCJastrowElectronElectron::jastrowOnGrid().

virtual double QMCCorrelationFunction::getFunctionValue ( double  r  )  [pure virtual]

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

Implemented in Cambridge2CorrelationFunction, FixedCuspPadeCorrelationFunction, JuliusCorrelationFunction, PadeCorrelationFunction, and ZeroCorrelationFunction.

virtual double QMCCorrelationFunction::get_p_a ( int  ai  )  [pure virtual]

Partial derivative of function with respect to parameter ai.

Implemented in Anderson2CorrelationFunction, Cambridge2CorrelationFunction, FixedCuspPadeCorrelationFunction, JuliusCorrelationFunction, PadeCorrelationFunction, Umrigar2CorrelationFunction, Williamson2CorrelationFunction, Yukawa2CorrelationFunction, and ZeroCorrelationFunction.

Referenced by QMCJastrowElectronElectron::collectForPair(), and QMCJastrowElectronNuclear::evaluate().

virtual double QMCCorrelationFunction::getFirstDerivativeValue (  )  [pure virtual]

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

Implemented in Cambridge2CorrelationFunction, FixedCuspPadeCorrelationFunction, JuliusCorrelationFunction, PadeCorrelationFunction, and ZeroCorrelationFunction.

Referenced by QMCJastrowElectronElectron::collectForPair(), and QMCJastrowElectronNuclear::evaluate().

virtual double QMCCorrelationFunction::get_p2_xa ( int  ai  )  [pure virtual]

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

Implemented in Anderson2CorrelationFunction, Cambridge2CorrelationFunction, FixedCuspPadeCorrelationFunction, JuliusCorrelationFunction, PadeCorrelationFunction, Umrigar2CorrelationFunction, Williamson2CorrelationFunction, Yukawa2CorrelationFunction, and ZeroCorrelationFunction.

Referenced by QMCJastrowElectronElectron::collectForPair(), and QMCJastrowElectronNuclear::evaluate().

virtual double QMCCorrelationFunction::getSecondDerivativeValue (  )  [pure virtual]

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

Implemented in Cambridge2CorrelationFunction, FixedCuspPadeCorrelationFunction, JuliusCorrelationFunction, PadeCorrelationFunction, and ZeroCorrelationFunction.

Referenced by QMCJastrowElectronElectron::collectForPair(), and QMCJastrowElectronNuclear::evaluate().

virtual double QMCCorrelationFunction::get_p3_xxa ( int  ai  )  [pure virtual]

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

Implemented in Anderson2CorrelationFunction, Cambridge2CorrelationFunction, FixedCuspPadeCorrelationFunction, JuliusCorrelationFunction, PadeCorrelationFunction, Umrigar2CorrelationFunction, Williamson2CorrelationFunction, Yukawa2CorrelationFunction, and ZeroCorrelationFunction.

Referenced by QMCJastrowElectronElectron::collectForPair(), and QMCJastrowElectronNuclear::evaluate().

virtual Array1D<double> QMCCorrelationFunction::getNumeratorCoeffs (  )  [pure virtual]

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

Implemented in Cambridge2CorrelationFunction, FixedCuspPadeCorrelationFunction, JuliusCorrelationFunction, PadeCorrelationFunction, and ZeroCorrelationFunction.

virtual Array1D<double> QMCCorrelationFunction::getDenominatorCoeffs (  )  [pure virtual]

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

Implemented in Cambridge2CorrelationFunction, FixedCuspPadeCorrelationFunction, JuliusCorrelationFunction, PadeCorrelationFunction, and ZeroCorrelationFunction.

virtual void QMCCorrelationFunction::print ( ostream &  strm  )  [inline, 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 in Anderson2CorrelationFunction, Cambridge2CorrelationFunction, FixedCuspPadeCorrelationFunction, Umrigar2CorrelationFunction, Williamson2CorrelationFunction, and Yukawa2CorrelationFunction.

Definition at line 117 of file QMCCorrelationFunction.h.

Referenced by QMCJastrowParameters::print(), and QMCJastrowParameters::read().

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