QMCJastrowParameters Class Reference

This class contains all of the parameters and correlation functons from which the Jastrow function is composed. More...

#include <QMCJastrowParameters.h>

List of all members.

Public Member Functions

QMCJastrowParameters ()

Creates an instance of the class.

QMCJastrowParameters (const QMCJastrowParameters &rhs)

Creates an instance of the class that is identical to another instance of the class.

void setJWParameters (Array1D< double > &params, int shift)

Sets the parameters describing the particle-particle interactions.

void print (ostream &strm)

Print all the correlation functions out so we can see what they look like.

void getJWParameters (Array1D< double > &params, int shift)

Gets the parameters describing the particle-particle interactions.

Array1D< double > getJWParameters ()

Overloaded function to return an array of just the Jastrow parameters.

int getNumberJWParameters ()

Returns the total number of Jastrow parameters.

int getNumberEEParameters ()

Returns the total number of Electron-Electron Jastrow parameters.

int getNumberEupEdnParameters ()

int getNumberEupEupParameters ()

int getNumberEdnEdnParameters ()

int getNumberNEParameters ()

Returns the total number of Nuclear-Electron Jastrow parameters.

int getNumberNEupParameters ()

The number of parameters used for Nuclear-Electron parameters, where only alpha electrons are counted.

int getNumberNEupEdnParameters ()

The number of parameters used for electron up electron down nuclear correlation functions.

int getNumberNEupEupParameters ()

The number of parameters used for electron up electron up nuclear correlation functions.

int getNumberNEdnEdnParameters ()

The number of parameters used for electron down electron down nuclear correlation functions.

Array1D< Complex > getPoles ()

Gets the poles of the correlation functions.

double calculate_penalty_function ()

QMCCorrelationFunctionParameters * getElectronUpElectronDownParameters ()

Gets the QMCCorrelationFunctionParameters describing up-down electron interactions.

QMCCorrelationFunctionParameters * getElectronUpElectronUpParameters ()

Gets the QMCCorrelationFunctionParameters describing up-up electron interactions.

QMCCorrelationFunctionParameters * getElectronDownElectronDownParameters ()

Gets the QMCCorrelationFunctionParameters describing down-down electron interactions.

Array1D
< QMCCorrelationFunctionParameters > * getElectronUpNuclearParameters ()

Gets an array of QMCCorrelationFunctionParameters describing up electron-nuclear interactions.

Array1D
< QMCCorrelationFunctionParameters > * getElectronDownNuclearParameters ()

Gets an array of QMCCorrelationFunctionParameters describing down electron-nuclear interactions.

Array1D
< QMCThreeBodyCorrelationFunctionParameters > * getElectronUpElectronDownNuclearParameters ()

Gets an array of QMCThreeBodyCorrelationFunctionParameters describing electron up electron down nuclear interactions.

Array1D
< QMCThreeBodyCorrelationFunctionParameters > * getElectronUpElectronUpNuclearParameters ()

Gets an array of QMCThreeBodyCorrelationFunctionParameters describing electron up electron up nuclear interactions.

Array1D
< QMCThreeBodyCorrelationFunctionParameters > * getElectronDownElectronDownNuclearParameters ()

Gets an array of QMCThreeBodyCorrelationFunctionParameters describing electron down electron down nuclear interactions.

Array1D< string > * getNucleiTypes ()

Gets an array which is a list of all the different types of nuclei in the molecule being calculated.

void operator= (const QMCJastrowParameters &rhs)

Sets two QMCJastrowParameters objects equal.

void read (Array1D< string > &nucleitypes, bool linkparams, bool nucCuspReplacement, int nelup, int neldn, string runfile)

Loads the state of the object from a file.

Static Public Member Functions

static double calculate_penalty_function (Array1D< Complex > &poles)

Private Attributes

int NumberOfEEParameters

int NumberOfEupEdnParameters

int NumberOfEupEupParameters

int NumberOfEdnEdnParameters

int NumberOfNEParameters

int NumberOfNEupParameters

Array1D
< QMCCorrelationFunctionParameters > EupNuclear

Array1D
< QMCCorrelationFunctionParameters > EdnNuclear

QMCCorrelationFunctionParameters EupEdn

QMCCorrelationFunctionParameters EupEup

QMCCorrelationFunctionParameters EdnEdn

int NumberOfNEupEdnParameters

int NumberOfNEupEupParameters

int NumberOfNEdnEdnParameters

Array1D
< QMCThreeBodyCorrelationFunctionParameters > EupEdnNuclear

Array1D
< QMCThreeBodyCorrelationFunctionParameters > EupEupNuclear

Array1D
< QMCThreeBodyCorrelationFunctionParameters > EdnEdnNuclear

bool EquivalentElectronUpDownParams

Array1D< string > NucleiTypes

int NumberOfElectronsUp

int NumberOfElectronsDown

Friends

ostream & operator<< (ostream &strm, QMCJastrowParameters &rhs)

Writes the state of the object to an output stream.

Detailed Description

This class contains all of the parameters and correlation functons from which the Jastrow function is composed.

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 correlation functions are parameterized to allow optimization. This class contains the functions and their specific parameterizations. The interactions are parameterized in terms of "parameters" and "constants." "parameters" are modified during optimizations, and "constants" are not.

Definition at line 49 of file QMCJastrowParameters.h.

Constructor & Destructor Documentation

QMCJastrowParameters::QMCJastrowParameters ( )

Creates an instance of the class.

Definition at line 1213 of file QMCJastrowParameters.cpp.

QMCJastrowParameters::QMCJastrowParameters ( const QMCJastrowParameters & rhs )

Creates an instance of the class that is identical to another instance of the class.

Parameters:

rhs

object to copy

Definition at line 1217 of file QMCJastrowParameters.cpp.

Member Function Documentation

void QMCJastrowParameters::setJWParameters	(	Array1D< double > &	params,
		int	shift
	)

Sets the parameters describing the particle-particle interactions.

Parameters:

	params	new set of parameters
	shift	the index of the first parameter

Definition at line 150 of file QMCJastrowParameters.cpp.

References Array1D< T >::allocate(), Array1D< T >::dim1(), EdnEdn, EdnEdnNuclear, EdnNuclear, EquivalentElectronUpDownParams, EupEdn, EupEdnNuclear, EupEup, EupEupNuclear, EupNuclear, QMCInput::flags, getNumberEEParameters(), getNumberNEParameters(), QMCCorrelationFunctionParameters::getTotalNumberOfParameters(), globalInput, QMCFlags::link_NEE_Jastrows, NumberOfElectronsDown, NumberOfElectronsUp, QMCFlags::optimize_NEE_Jastrows, QMCCorrelationFunctionParameters::setParameters(), QMCCorrelationFunctionParameters::setParticle1Type(), QMCCorrelationFunctionParameters::setParticle2Type(), and QMCFlags::use_three_body_jastrow.

Referenced by QMCInput::setAIParameters().

void QMCJastrowParameters::print ( ostream & strm )

Print all the correlation functions out so we can see what they look like.

Definition at line 68 of file QMCJastrowParameters.cpp.

References Array1D< T >::dim1(), EdnEdn, EdnEdnNuclear, EdnNuclear, EquivalentElectronUpDownParams, EupEdn, EupEdnNuclear, EupEup, EupEupNuclear, EupNuclear, QMCInput::flags, QMCCorrelationFunctionParameters::getCorrelationFunction(), globalInput, QMCCorrelationFunctionParameters::isUsed(), QMCFlags::link_NEE_Jastrows, NucleiTypes, QMCCorrelationFunction::print(), and QMCFlags::set_debug.

Referenced by QMCCorrelatedSamplingVMCOptimization::optimize(), and read().

void QMCJastrowParameters::getJWParameters	(	Array1D< double > &	params,
		int	shift
	)

Gets the parameters describing the particle-particle interactions.

Returns:: parameters describing particle-particle interactions.

Parameters:

shift

the index of the first parameter

Definition at line 492 of file QMCJastrowParameters.cpp.

References Array1D< T >::dim1(), EdnEdn, EdnEdnNuclear, EdnNuclear, EquivalentElectronUpDownParams, EupEdn, EupEdnNuclear, EupEup, EupEupNuclear, EupNuclear, QMCInput::flags, getNumberEEParameters(), getNumberNEParameters(), QMCCorrelationFunctionParameters::getParameters(), globalInput, QMCFlags::link_NEE_Jastrows, NumberOfElectronsDown, NumberOfElectronsUp, and QMCFlags::optimize_NEE_Jastrows.

Referenced by QMCInput::getAIParameters(), and QMCCorrelatedSamplingVMCOptimization::optimize().

Array1D< double > QMCJastrowParameters::getJWParameters ( )

Overloaded function to return an array of just the Jastrow parameters.

Definition at line 485 of file QMCJastrowParameters.cpp.

References getNumberJWParameters().

int QMCJastrowParameters::getNumberJWParameters ( )

Returns the total number of Jastrow parameters.

Definition at line 411 of file QMCJastrowParameters.cpp.

References getNumberEEParameters(), getNumberNEdnEdnParameters(), getNumberNEParameters(), getNumberNEupEdnParameters(), and getNumberNEupEupParameters().

Referenced by QMCSCFJastrow::calculate_CorrelatedSampling(), QMCSCFJastrow::calculate_JastrowDerivatives(), QMCJastrow::evaluate(), QMCInput::getAIParameters(), getJWParameters(), QMCInput::getNumberAIParameters(), QMCJastrow::initialize(), QMCLinearizeStepLength::isLinear(), and QMCInput::setAIParameters().

int QMCJastrowParameters::getNumberEEParameters ( )

Returns the total number of Electron-Electron Jastrow parameters.

Definition at line 421 of file QMCJastrowParameters.cpp.

References QMCInput::flags, globalInput, NumberOfEEParameters, and QMCFlags::optimize_EE_Jastrows.

Referenced by QMCJastrow::evaluate(), getJWParameters(), getNumberJWParameters(), QMCJastrowElectronElectron::initialize(), QMCInput::printAISummary(), and setJWParameters().

int QMCJastrowParameters::getNumberEupEdnParameters ( )

Definition at line 428 of file QMCJastrowParameters.cpp.

References QMCInput::flags, globalInput, NumberOfEupEdnParameters, and QMCFlags::optimize_EE_Jastrows.

Referenced by QMCInput::printAIParameters().

int QMCJastrowParameters::getNumberEupEupParameters ( )

Definition at line 435 of file QMCJastrowParameters.cpp.

References QMCInput::flags, globalInput, NumberOfEupEupParameters, and QMCFlags::optimize_EE_Jastrows.

Referenced by QMCInput::printAIParameters().

int QMCJastrowParameters::getNumberEdnEdnParameters ( )

Definition at line 442 of file QMCJastrowParameters.cpp.

References EquivalentElectronUpDownParams, QMCInput::flags, globalInput, NumberOfEdnEdnParameters, and QMCFlags::optimize_EE_Jastrows.

Referenced by QMCInput::printAIParameters().

int QMCJastrowParameters::getNumberNEParameters ( )

Returns the total number of Nuclear-Electron Jastrow parameters.

Definition at line 450 of file QMCJastrowParameters.cpp.

References QMCInput::flags, globalInput, NumberOfNEParameters, and QMCFlags::optimize_EN_Jastrows.

Referenced by QMCJastrow::evaluate(), getJWParameters(), getNumberJWParameters(), QMCJastrowElectronNuclear::initialize(), QMCInput::printAIParameters(), QMCInput::printAISummary(), and setJWParameters().

int QMCJastrowParameters::getNumberNEupParameters ( )

The number of parameters used for Nuclear-Electron parameters, where only alpha electrons are counted.

Definition at line 457 of file QMCJastrowParameters.cpp.

References NumberOfNEupParameters.

Referenced by QMCJastrowElectronNuclear::evaluate().

int QMCJastrowParameters::getNumberNEupEdnParameters ( )

The number of parameters used for electron up electron down nuclear correlation functions.

Definition at line 462 of file QMCJastrowParameters.cpp.

References QMCInput::flags, globalInput, NumberOfNEupEdnParameters, and QMCFlags::optimize_NEE_Jastrows.

Referenced by getNumberJWParameters(), QMCThreeBodyJastrow::packageDerivatives(), QMCInput::printAIParameters(), and QMCInput::printAISummary().

int QMCJastrowParameters::getNumberNEupEupParameters ( )

The number of parameters used for electron up electron up nuclear correlation functions.

Definition at line 469 of file QMCJastrowParameters.cpp.

References QMCInput::flags, globalInput, QMCFlags::link_NEE_Jastrows, NumberOfNEupEupParameters, and QMCFlags::optimize_NEE_Jastrows.

Referenced by getNumberJWParameters(), QMCThreeBodyJastrow::packageDerivatives(), QMCInput::printAIParameters(), and QMCInput::printAISummary().

int QMCJastrowParameters::getNumberNEdnEdnParameters ( )

The number of parameters used for electron down electron down nuclear correlation functions.

Definition at line 477 of file QMCJastrowParameters.cpp.

References QMCInput::flags, globalInput, QMCFlags::link_NEE_Jastrows, NumberOfNEdnEdnParameters, and QMCFlags::optimize_NEE_Jastrows.

Referenced by getNumberJWParameters(), QMCThreeBodyJastrow::packageDerivatives(), QMCInput::printAIParameters(), and QMCInput::printAISummary().

Array1D< Complex > QMCJastrowParameters::getPoles ( )

Gets the poles of the correlation functions.

Returns:: poles of the correlation functions.

Definition at line 656 of file QMCJastrowParameters.cpp.

References Array1D< T >::dim1(), EdnEdn, EdnNuclear, EquivalentElectronUpDownParams, EupEdn, EupEup, EupNuclear, Exception::getMessage(), QMCCorrelationFunctionParameters::getPoles(), NumberOfElectronsDown, and NumberOfElectronsUp.

Referenced by calculate_penalty_function(), QMCObjectiveFunction::evaluate(), and QMCCorrelatedSamplingVMCOptimization::optimize().

double QMCJastrowParameters::calculate_penalty_function ( )

Definition at line 767 of file QMCJastrowParameters.cpp.

References getPoles().

Referenced by QMCCorrelatedSamplingVMCOptimization::optimize(), QMCObjectiveFunctionResult::set_score(), and QMCObjectiveFunctionResult::set_score_for_derivative().

double QMCJastrowParameters::calculate_penalty_function ( Array1D< Complex > & poles ) [static]

Definition at line 774 of file QMCJastrowParameters.cpp.

References Array1D< T >::dim1().

QMCCorrelationFunctionParameters * QMCJastrowParameters::getElectronUpElectronDownParameters ( )

Gets the QMCCorrelationFunctionParameters describing up-down electron interactions.

Returns:: up-down electron interaction parameters

Definition at line 1161 of file QMCJastrowParameters.cpp.

References EupEdn.

Referenced by QMCJastrowElectronElectron::jastrowOnGrid(), QMCJastrowElectronElectron::updateAll(), and QMCJastrowElectronElectron::updateOne().

QMCCorrelationFunctionParameters * QMCJastrowParameters::getElectronUpElectronUpParameters ( )

Gets the QMCCorrelationFunctionParameters describing up-up electron interactions.

Returns:: up-up electron interaction parameters

Definition at line 1167 of file QMCJastrowParameters.cpp.

References EupEup.

Referenced by QMCJastrowElectronElectron::jastrowOnGrid(), QMCJastrowElectronElectron::updateAll(), and QMCJastrowElectronElectron::updateOne().

QMCCorrelationFunctionParameters * QMCJastrowParameters::getElectronDownElectronDownParameters ( )

Gets the QMCCorrelationFunctionParameters describing down-down electron interactions.

Returns:: down-down electron interaction parameters

Definition at line 1173 of file QMCJastrowParameters.cpp.

References EdnEdn.

Referenced by QMCJastrowElectronElectron::jastrowOnGrid(), QMCJastrowElectronElectron::updateAll(), and QMCJastrowElectronElectron::updateOne().

Array1D< QMCCorrelationFunctionParameters > * QMCJastrowParameters::getElectronUpNuclearParameters ( )

Gets an array of QMCCorrelationFunctionParameters describing up electron-nuclear interactions.

Returns:: up electron-nuclear interaction parameters

Definition at line 1179 of file QMCJastrowParameters.cpp.

References EupNuclear.

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

Array1D< QMCCorrelationFunctionParameters > * QMCJastrowParameters::getElectronDownNuclearParameters ( )

Gets an array of QMCCorrelationFunctionParameters describing down electron-nuclear interactions.

Returns:: down electron-nuclear interaction parameters

Definition at line 1185 of file QMCJastrowParameters.cpp.

References EdnNuclear.

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

Array1D< QMCThreeBodyCorrelationFunctionParameters > * QMCJastrowParameters::getElectronUpElectronDownNuclearParameters ( )

Gets an array of QMCThreeBodyCorrelationFunctionParameters describing electron up electron down nuclear interactions.

Definition at line 1191 of file QMCJastrowParameters.cpp.

References EupEdnNuclear.

Referenced by QMCThreeBodyJastrow::jastrowOnGrid(), QMCThreeBodyJastrow::updateAll(), and QMCThreeBodyJastrow::updateOne().

Array1D< QMCThreeBodyCorrelationFunctionParameters > * QMCJastrowParameters::getElectronUpElectronUpNuclearParameters ( )

Gets an array of QMCThreeBodyCorrelationFunctionParameters describing electron up electron up nuclear interactions.

Definition at line 1197 of file QMCJastrowParameters.cpp.

References EupEupNuclear.

Referenced by QMCThreeBodyJastrow::jastrowOnGrid(), QMCThreeBodyJastrow::updateAll(), and QMCThreeBodyJastrow::updateOne().

Array1D< QMCThreeBodyCorrelationFunctionParameters > * QMCJastrowParameters::getElectronDownElectronDownNuclearParameters ( )

Gets an array of QMCThreeBodyCorrelationFunctionParameters describing electron down electron down nuclear interactions.

Definition at line 1203 of file QMCJastrowParameters.cpp.

References EdnEdnNuclear.

Referenced by QMCThreeBodyJastrow::jastrowOnGrid(), QMCThreeBodyJastrow::updateAll(), and QMCThreeBodyJastrow::updateOne().

Array1D< string > * QMCJastrowParameters::getNucleiTypes ( )

Gets an array which is a list of all the different types of nuclei in the molecule being calculated.

Definition at line 1208 of file QMCJastrowParameters.cpp.

References NucleiTypes.

Referenced by QMCJastrowElectronNuclear::evaluate(), QMCThreeBodyJastrow::jastrowOnGrid(), QMCJastrowElectronNuclear::jastrowOnGrid(), QMCThreeBodyJastrow::updateAll(), and QMCThreeBodyJastrow::updateOne().

void QMCJastrowParameters::operator= ( const QMCJastrowParameters & rhs )

Sets two QMCJastrowParameters objects equal.

Parameters:

rhs

object to set this object eqal to

Definition at line 36 of file QMCJastrowParameters.cpp.

References EdnEdn, EdnEdnNuclear, EdnNuclear, EquivalentElectronUpDownParams, EupEdn, EupEdnNuclear, EupEup, EupEupNuclear, EupNuclear, QMCInput::flags, globalInput, NucleiTypes, NumberOfEdnEdnParameters, NumberOfEEParameters, NumberOfElectronsDown, NumberOfElectronsUp, NumberOfEupEdnParameters, NumberOfEupEupParameters, NumberOfNEdnEdnParameters, NumberOfNEParameters, NumberOfNEupEdnParameters, NumberOfNEupEupParameters, NumberOfNEupParameters, and QMCFlags::use_three_body_jastrow.

void QMCJastrowParameters::read	(	Array1D< string > &	nucleitypes,
		bool	linkparams,
		bool	nucCuspReplacement,
		int	nelup,
		int	neldn,
		string	runfile
	)

Loads the state of the object from a file.

Parameters:

	nucleitypes	list of the different kinds of nuclei
	linkparams	true if nuclear-electron interactions are strictly the same and false otherwise
	nucCuspReplacement	indicates whether we need to shut off any electron-nucleus Jastrow functions in the input file
	nelup	number of up spin electrons
	neldn	numer of down spin electrons
	runfile	name of the file to be loaded

Definition at line 814 of file QMCJastrowParameters.cpp.

Referenced by QMCInput::read().

Friends And Related Function Documentation

ostream& operator<<	(	ostream &	strm,
		QMCJastrowParameters &	rhs
	)			`[friend]`

Writes the state of the object to an output stream.

Definition at line 1222 of file QMCJastrowParameters.cpp.

Member Data Documentation

int QMCJastrowParameters::NumberOfEEParameters [private]

Definition at line 250 of file QMCJastrowParameters.h.

Referenced by getNumberEEParameters(), operator=(), and read().

int QMCJastrowParameters::NumberOfEupEdnParameters [private]

Definition at line 251 of file QMCJastrowParameters.h.

Referenced by getNumberEupEdnParameters(), operator=(), and read().

int QMCJastrowParameters::NumberOfEupEupParameters [private]

Definition at line 252 of file QMCJastrowParameters.h.

Referenced by getNumberEupEupParameters(), operator=(), and read().

int QMCJastrowParameters::NumberOfEdnEdnParameters [private]

Definition at line 253 of file QMCJastrowParameters.h.

Referenced by getNumberEdnEdnParameters(), operator=(), and read().

int QMCJastrowParameters::NumberOfNEParameters [private]

Definition at line 255 of file QMCJastrowParameters.h.

Referenced by getNumberNEParameters(), operator=(), and read().

int QMCJastrowParameters::NumberOfNEupParameters [private]

Definition at line 256 of file QMCJastrowParameters.h.

Referenced by getNumberNEupParameters(), operator=(), and read().

Array1D<QMCCorrelationFunctionParameters> QMCJastrowParameters::EupNuclear [private]

Definition at line 258 of file QMCJastrowParameters.h.

Referenced by getElectronUpNuclearParameters(), getJWParameters(), getPoles(), operator<<(), operator=(), print(), read(), and setJWParameters().

Array1D<QMCCorrelationFunctionParameters> QMCJastrowParameters::EdnNuclear [private]

Definition at line 259 of file QMCJastrowParameters.h.

Referenced by getElectronDownNuclearParameters(), getJWParameters(), getPoles(), operator<<(), operator=(), print(), read(), and setJWParameters().

QMCCorrelationFunctionParameters QMCJastrowParameters::EupEdn [private]

Definition at line 260 of file QMCJastrowParameters.h.

Referenced by getElectronUpElectronDownParameters(), getJWParameters(), getPoles(), operator<<(), operator=(), print(), read(), and setJWParameters().

QMCCorrelationFunctionParameters QMCJastrowParameters::EupEup [private]

Definition at line 261 of file QMCJastrowParameters.h.

Referenced by getElectronUpElectronUpParameters(), getJWParameters(), getPoles(), operator<<(), operator=(), print(), read(), and setJWParameters().

QMCCorrelationFunctionParameters QMCJastrowParameters::EdnEdn [private]

Definition at line 262 of file QMCJastrowParameters.h.

Referenced by getElectronDownElectronDownParameters(), getJWParameters(), getPoles(), operator<<(), operator=(), print(), read(), and setJWParameters().

int QMCJastrowParameters::NumberOfNEupEdnParameters [private]

Definition at line 264 of file QMCJastrowParameters.h.

Referenced by getNumberNEupEdnParameters(), operator=(), and read().

int QMCJastrowParameters::NumberOfNEupEupParameters [private]

Definition at line 265 of file QMCJastrowParameters.h.

Referenced by getNumberNEupEupParameters(), operator=(), and read().

int QMCJastrowParameters::NumberOfNEdnEdnParameters [private]

Definition at line 266 of file QMCJastrowParameters.h.

Referenced by getNumberNEdnEdnParameters(), operator=(), and read().

Array1D<QMCThreeBodyCorrelationFunctionParameters> QMCJastrowParameters::EupEdnNuclear [private]

Definition at line 268 of file QMCJastrowParameters.h.

Referenced by getElectronUpElectronDownNuclearParameters(), getJWParameters(), operator<<(), operator=(), print(), read(), and setJWParameters().

Array1D<QMCThreeBodyCorrelationFunctionParameters> QMCJastrowParameters::EupEupNuclear [private]

Definition at line 269 of file QMCJastrowParameters.h.

Referenced by getElectronUpElectronUpNuclearParameters(), getJWParameters(), operator<<(), operator=(), print(), read(), and setJWParameters().

Array1D<QMCThreeBodyCorrelationFunctionParameters> QMCJastrowParameters::EdnEdnNuclear [private]

Definition at line 270 of file QMCJastrowParameters.h.

Referenced by getElectronDownElectronDownNuclearParameters(), getJWParameters(), operator<<(), operator=(), print(), read(), and setJWParameters().

bool QMCJastrowParameters::EquivalentElectronUpDownParams [private]

Definition at line 272 of file QMCJastrowParameters.h.

Referenced by getJWParameters(), getNumberEdnEdnParameters(), getPoles(), operator<<(), operator=(), print(), read(), and setJWParameters().

Array1D<string> QMCJastrowParameters::NucleiTypes [private]

Definition at line 273 of file QMCJastrowParameters.h.

Referenced by getNucleiTypes(), operator=(), print(), and read().

int QMCJastrowParameters::NumberOfElectronsUp [private]

Definition at line 274 of file QMCJastrowParameters.h.

Referenced by getJWParameters(), getPoles(), operator<<(), operator=(), read(), and setJWParameters().

int QMCJastrowParameters::NumberOfElectronsDown [private]

Definition at line 275 of file QMCJastrowParameters.h.

Referenced by getJWParameters(), getPoles(), operator<<(), operator=(), read(), and setJWParameters().

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


Public Member Functions
	QMCJastrowParameters ()
	Creates an instance of the class.
	QMCJastrowParameters (const QMCJastrowParameters &rhs)
	Creates an instance of the class that is identical to another instance of the class.
void	setJWParameters (Array1D< double > &params, int shift)
	Sets the parameters describing the particle-particle interactions.
void	print (ostream &strm)
	Print all the correlation functions out so we can see what they look like.
void	getJWParameters (Array1D< double > &params, int shift)
	Gets the parameters describing the particle-particle interactions.
Array1D< double >	getJWParameters ()
	Overloaded function to return an array of just the Jastrow parameters.
int	getNumberJWParameters ()
	Returns the total number of Jastrow parameters.
int	getNumberEEParameters ()
	Returns the total number of Electron-Electron Jastrow parameters.
int	getNumberEupEdnParameters ()
int	getNumberEupEupParameters ()
int	getNumberEdnEdnParameters ()
int	getNumberNEParameters ()
	Returns the total number of Nuclear-Electron Jastrow parameters.
int	getNumberNEupParameters ()
	The number of parameters used for Nuclear-Electron parameters, where only alpha electrons are counted.
int	getNumberNEupEdnParameters ()
	The number of parameters used for electron up electron down nuclear correlation functions.
int	getNumberNEupEupParameters ()
	The number of parameters used for electron up electron up nuclear correlation functions.
int	getNumberNEdnEdnParameters ()
	The number of parameters used for electron down electron down nuclear correlation functions.
Array1D< Complex >	getPoles ()
	Gets the poles of the correlation functions.
double	calculate_penalty_function ()
QMCCorrelationFunctionParameters *	getElectronUpElectronDownParameters ()
	Gets the QMCCorrelationFunctionParameters describing up-down electron interactions.
QMCCorrelationFunctionParameters *	getElectronUpElectronUpParameters ()
	Gets the QMCCorrelationFunctionParameters describing up-up electron interactions.
QMCCorrelationFunctionParameters *	getElectronDownElectronDownParameters ()
	Gets the QMCCorrelationFunctionParameters describing down-down electron interactions.
Array1D < QMCCorrelationFunctionParameters > *	getElectronUpNuclearParameters ()
	Gets an array of QMCCorrelationFunctionParameters describing up electron-nuclear interactions.
Array1D < QMCCorrelationFunctionParameters > *	getElectronDownNuclearParameters ()
	Gets an array of QMCCorrelationFunctionParameters describing down electron-nuclear interactions.
Array1D < QMCThreeBodyCorrelationFunctionParameters > *	getElectronUpElectronDownNuclearParameters ()
	Gets an array of QMCThreeBodyCorrelationFunctionParameters describing electron up electron down nuclear interactions.
Array1D < QMCThreeBodyCorrelationFunctionParameters > *	getElectronUpElectronUpNuclearParameters ()
	Gets an array of QMCThreeBodyCorrelationFunctionParameters describing electron up electron up nuclear interactions.
Array1D < QMCThreeBodyCorrelationFunctionParameters > *	getElectronDownElectronDownNuclearParameters ()
	Gets an array of QMCThreeBodyCorrelationFunctionParameters describing electron down electron down nuclear interactions.
Array1D< string > *	getNucleiTypes ()
	Gets an array which is a list of all the different types of nuclei in the molecule being calculated.
void	operator= (const QMCJastrowParameters &rhs)
	Sets two QMCJastrowParameters objects equal.
void	read (Array1D< string > &nucleitypes, bool linkparams, bool nucCuspReplacement, int nelup, int neldn, string runfile)
	Loads the state of the object from a file.
Static Public Member Functions
static double	calculate_penalty_function (Array1D< Complex > &poles)
Private Attributes
int	NumberOfEEParameters
int	NumberOfEupEdnParameters
int	NumberOfEupEupParameters
int	NumberOfEdnEdnParameters
int	NumberOfNEParameters
int	NumberOfNEupParameters
Array1D < QMCCorrelationFunctionParameters >	EupNuclear
Array1D < QMCCorrelationFunctionParameters >	EdnNuclear
QMCCorrelationFunctionParameters	EupEdn
QMCCorrelationFunctionParameters	EupEup
QMCCorrelationFunctionParameters	EdnEdn
int	NumberOfNEupEdnParameters
int	NumberOfNEupEupParameters
int	NumberOfNEdnEdnParameters
Array1D < QMCThreeBodyCorrelationFunctionParameters >	EupEdnNuclear
Array1D < QMCThreeBodyCorrelationFunctionParameters >	EupEupNuclear
Array1D < QMCThreeBodyCorrelationFunctionParameters >	EdnEdnNuclear
bool	EquivalentElectronUpDownParams
Array1D< string >	NucleiTypes
int	NumberOfElectronsUp
int	NumberOfElectronsDown
Friends
ostream &	operator<< (ostream &strm, QMCJastrowParameters &rhs)
	Writes the state of the object to an output stream.