QMCJastrowElectronNuclear Class Reference

This class calculates the value of the electron-nuclear part of the Jastrow function and its first two derivatives. More...

#include <QMCJastrowElectronNuclear.h>

List of all members.

Public Member Functions

QMCJastrowElectronNuclear ()

~QMCJastrowElectronNuclear ()

void initialize (QMCInput *input)

Initializes the class with the data controlling the calculation.

void evaluate (QMCJastrowParameters &JP, QMCWalkerData *wData, Array2D< double > &X)

Evaluates the electron-nuclear Jastrow function and its derivatives at X using a given set of QMCJastrowParameters.

double jastrowOnGrid (QMCJastrowParameters &JP, int Electron, Array2D< double > &R, Array2D< double > &grid, Array1D< double > &integrand)

double get_p_a_ln (int ai)

Partial derivative of the natural log of this function with respect to parameter ai.

Array2D< double > * get_p2_xa_ln (int ai)

Second partial derivative of the natural log of this function with respect to parameters x and ai.

double get_p3_xxa_ln (int ai)

Third partial derivative of the natural log of this function with respect to parameters x, x, and ai.

Protected Attributes

Array1D< double > p_a

Array1D< Array2D< double > > p2_xa

Array1D< double > p3_xxa

Detailed Description

This class calculates the value of the electron-nuclear part of the Jastrow function and its first two derivatives.

The wavefunction is assumed to be of the form

$\Psi_{QMC} = \Psi_{Trial}J$

where $\Psi_{Trial}$ is a wavefunction calculated using a standard QM method and

$J=exp(\sum{u_{i,j}(r_{i,j})})$

is a Jastrow type correlation function. $u_{ij}(r_{ij})$ are QMCCorrelationFunction describing the interactions of particles $i$ and $j$ . The sum can be broken up into electron-electron and electron-nuclear components.

Definition at line 45 of file QMCJastrowElectronNuclear.h.

Constructor & Destructor Documentation

QMCJastrowElectronNuclear::QMCJastrowElectronNuclear ( )

Definition at line 16 of file QMCJastrowElectronNuclear.cpp.

QMCJastrowElectronNuclear::~QMCJastrowElectronNuclear ( )

Definition at line 18 of file QMCJastrowElectronNuclear.cpp.

References Array1D< T >::deallocate(), Array1D< T >::dim1(), p2_xa, p3_xxa, and p_a.

Member Function Documentation

void QMCJastrowElectronNuclear::initialize ( QMCInput * input )

Initializes the class with the data controlling the calculation.

Parameters:

input

input data for the calculation

Definition at line 28 of file QMCJastrowElectronNuclear.cpp.

References Array1D< T >::allocate(), Array1D< T >::dim1(), QMCWavefunction::getNumberElectrons(), QMCJastrowParameters::getNumberNEParameters(), globalInput, QMCInput::JP, p2_xa, p3_xxa, p_a, and QMCInput::WF.

Referenced by QMCJastrow::initialize().

void QMCJastrowElectronNuclear::evaluate	(	QMCJastrowParameters &	JP,
		QMCWalkerData *	wData,
		Array2D< double > &	X
	)

Evaluates the electron-nuclear Jastrow function and its derivatives at X using a given set of QMCJastrowParameters.

Parameters:

	JP	Jastrow parameters to use during the evaluation
	X	dimensional configuration of electrons represented by a $N \times 3$ matrix

Definition at line 54 of file QMCJastrowElectronNuclear.cpp.

References QMCMolecule::Atom_Labels, QMCFlags::calculate_Derivatives, Array2D< T >::dim1(), Array1D< T >::dim1(), QMCCorrelationFunction::evaluate(), QMCInput::flags, QMCCorrelationFunction::get_p2_xa(), QMCCorrelationFunction::get_p3_xxa(), QMCCorrelationFunction::get_p_a(), QMCJastrowParameters::getElectronDownNuclearParameters(), QMCJastrowParameters::getElectronUpNuclearParameters(), QMCCorrelationFunction::getFirstDerivativeValue(), QMCCorrelationFunction::getFunctionValue(), QMCJastrowParameters::getNucleiTypes(), QMCMolecule::getNumberAtoms(), QMCWavefunction::getNumberElectrons(), QMCJastrowParameters::getNumberNEupParameters(), QMCCorrelationFunction::getSecondDerivativeValue(), globalInput, QMCInput::JP, QMCFlags::link_Jastrow_parameters, QMCInput::Molecule, QMCFlags::optimize_EN_Jastrows, p2_xa, p3_xxa, p_a, QMCWalkerData::riA, QMCWalkerData::riA_uvec, QMCWalkerData::U, QMCWalkerData::U_x, QMCWalkerData::U_xx, QMCWalkerData::UiA, QMCWalkerData::UiA_x, QMCWalkerData::UiA_xx, QMCInput::WF, and QMCWalkerData::whichE.

Referenced by QMCJastrow::evaluate().

double QMCJastrowElectronNuclear::jastrowOnGrid	(	QMCJastrowParameters &	JP,
		int	Electron,
		Array2D< double > &	R,
		Array2D< double > &	grid,
		Array1D< double > &	integrand
	)

Definition at line 189 of file QMCJastrowElectronNuclear.cpp.

References QMCMolecule::Atom_Labels, QMCMolecule::Atom_Positions, Array2D< T >::dim1(), Array1D< T >::dim1(), QMCJastrowParameters::getElectronDownNuclearParameters(), QMCJastrowParameters::getElectronUpNuclearParameters(), QMCCorrelationFunction::getFunctionValue(), QMCJastrowParameters::getNucleiTypes(), QMCMolecule::getNumberAtoms(), QMCWavefunction::getNumberElectrons(), globalInput, QMCInput::Molecule, MathFunctions::rij(), and QMCInput::WF.

Referenced by QMCPotential_Energy::evaluatePsuedoPotential().

double QMCJastrowElectronNuclear::get_p_a_ln ( int ai )

Partial derivative of the natural log of this function with respect to parameter ai.

Definition at line 49 of file QMCJastrowElectronNuclear.cpp.

References p_a.

Referenced by QMCJastrow::evaluate().

Array2D< double > * QMCJastrowElectronNuclear::get_p2_xa_ln ( int ai )

Second partial derivative of the natural log of this function with respect to parameters x and ai.

Definition at line 44 of file QMCJastrowElectronNuclear.cpp.

References p2_xa.

Referenced by QMCJastrow::evaluate().

double QMCJastrowElectronNuclear::get_p3_xxa_ln ( int ai )

Third partial derivative of the natural log of this function with respect to parameters x, x, and ai.

Definition at line 39 of file QMCJastrowElectronNuclear.cpp.

References p3_xxa.

Referenced by QMCJastrow::evaluate().

Member Data Documentation

Array1D<double> QMCJastrowElectronNuclear::p_a [protected]

Definition at line 96 of file QMCJastrowElectronNuclear.h.

Referenced by evaluate(), get_p_a_ln(), initialize(), and ~QMCJastrowElectronNuclear().

Array1D< Array2D<double> > QMCJastrowElectronNuclear::p2_xa [protected]

Definition at line 97 of file QMCJastrowElectronNuclear.h.

Referenced by evaluate(), get_p2_xa_ln(), initialize(), and ~QMCJastrowElectronNuclear().

Array1D<double> QMCJastrowElectronNuclear::p3_xxa [protected]

Definition at line 98 of file QMCJastrowElectronNuclear.h.

Referenced by evaluate(), get_p3_xxa_ln(), initialize(), and ~QMCJastrowElectronNuclear().

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


Public Member Functions
	QMCJastrowElectronNuclear ()
	~QMCJastrowElectronNuclear ()
void	initialize (QMCInput *input)
	Initializes the class with the data controlling the calculation.
void	evaluate (QMCJastrowParameters &JP, QMCWalkerData *wData, Array2D< double > &X)
	Evaluates the electron-nuclear Jastrow function and its derivatives at X using a given set of QMCJastrowParameters.
double	jastrowOnGrid (QMCJastrowParameters &JP, int Electron, Array2D< double > &R, Array2D< double > &grid, Array1D< double > &integrand)
double	get_p_a_ln (int ai)
	Partial derivative of the natural log of this function with respect to parameter ai.
Array2D< double > *	get_p2_xa_ln (int ai)
	Second partial derivative of the natural log of this function with respect to parameters x and ai.
double	get_p3_xxa_ln (int ai)
	Third partial derivative of the natural log of this function with respect to parameters x, x, and ai.
Protected Attributes
Array1D< double >	p_a
Array1D< Array2D< double > >	p2_xa
Array1D< double >	p3_xxa