QMCWavefunction Class Reference

The coefficients and parameters describing the trial wavefunction for the system. More...

#include <QMCWavefunction.h>

List of all members.

Public Member Functions

QMCWavefunction ()

Creates an instance of the class.

int getNumberOrbitals ()

Gets the number of orbitals total, including ones that are not used.

int getNumberOrbitals (bool isAlpha)

Gets the number of orbitals used.

int getNumberOrbitals (Array2D< int > &Occupation)

Gets the number of orbitals.

int getNumberActiveOrbitals ()

The number of active orbitals is the number actually used.

int getNumberActiveOrbitals (Array2D< int > &Occupation)

The number of unique orbitals used in all CI determinants, for a given spin.

int getNumberBasisFunctions ()

Gets the number of basis functions.

int getNumberElectrons (bool isAlpha)

Gets the number of $isAlpha$ spin electrons.

int getNumberElectrons ()

Gets the total number of electrons.

int getNumberDeterminants ()

Gets the number of determinants in the SCF wavefunction.

int getUnusedIndicator ()

This function indicates whether the occupation arrays use -1 or 0 to indicate an unused orbital.

void makeCoefficients (Array2D< int > &TypeOccupations, Array2D< qmcfloat > &AllCoeffs, Array2D< int > &TypeIndices, Array2D< qmcfloat > &TypeCoeffs, Array2D< int > &TypeSwaps)

Break apart the OrbitalCoeffs array into individual AlphaCoeffs and BetaCoeffs matrices, also counting the orbital indices.

Array2D< qmcfloat > * getCoeff (bool isAlpha)

Return a matrix with all the coefficients Since we broke apart the matrices, this is how we request them.

Array2D< int > * getOccupations (bool isAlpha)

Array2D< int > * getDeterminantSwaps (bool isAlpha)

template<class T>

void getDataForCI (int ci, bool isAlpha, Array2D< T > &from, Array2D< double > &to)

Break apart all the orbital data into individual determinant data.

void scaleCoeffs (double factor)

This scales all the values in the orbitals by a constant factor.

QMCWavefunction operator= (const QMCWavefunction &rhs)

Sets two QMCWavefunction objects equal.

void read (int charge, int numberOrbitals, int numberBasisFunctions, int numberDeterminants, string functionType, string runfile)

Loads the state of the object from a file.

int getNumberCIParameters ()

The number of optimizable CI parameters.

int getNumberORParameters ()

The number of optimizable orbital coefficients.

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

Fill the params array with the current CI parameters, starting at the shift position.

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

Fill the params array with the current orbitals parameters, starting at the shift position.

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

Replace the current CI parameters with our new values.

double getCINorm ()

The sum of the squares of the CI coefficients.

void normalizeCI ()

Normalize the CI coefficients so that the sum of the squares of the CI coefficients = 1.0.

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

Replace the current orbital parameters with our new values.

Public Attributes

Array2D< qmcfloat > OrbitalCoeffs

Array containing the coefficients used to construct the alpha orbitals.

Array1D< int > OR_constraints

int numORIndependent

Array1D< double > CI_coeffs

Array containing the CI coefficients for a multideterminant wavefunction.

Array1D< int > CI_constraints

int numCIIndependent

Array2D< int > AlphaOccupation

Array which indicates how many $\alpha$ spin electron are in each orbital for each determinant.

Array2D< int > AlphaSwaps

A data structure indicating a series of orbital updates used to update determinant ci-1 into determinant ci.

Array2D< int > BetaOccupation

Array which indicates how many $\beta$ spin electron are in each orbital for each determinant.

Array2D< int > BetaSwaps

A data structure indicating a series of orbital updates used to update determinant ci-1 into determinant ci.

Private Member Functions

void sortOccupations (bool ordered)

This function will convert the orbital occupation arrays into one of two formats.

void unlinkOrbitals ()

This function will convert a restricted wavefunction into an unrestricted one by duplicating any orbitals that are shared between alpha and beta electrons.

void unlinkDeterminants ()

This function will duplicate orbitals so that no same spin determinants share orbitals.

Private Attributes

int Norbitals

int Nbasisfunc

int Nalpha

int Nbeta

int Ncharge

int Nelectrons

int Ndeterminants

double factor

string trialFunctionType

int unusedIndicator

Array2D< qmcfloat > AlphaCoeffs

A matrix with all the orbital coefficients used by all determinants used by Alpha electrons.

Array2D< int > AlphaOrbitals

This matrix indicates which orbitals are used by each CI.

Array2D< qmcfloat > BetaCoeffs

Array2D< int > BetaOrbitals

Friends

istream & operator>> (istream &strm, QMCWavefunction &rhs)

Loads the state of the object from an input stream.

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

Writes the state of the object to an output stream.

Detailed Description

The coefficients and parameters describing the trial wavefunction for the system.

These are the coefficients for a wavefunction obtained through standard means (RHF, UHF, MCSCF, DFT, etc).

Definition at line 31 of file QMCWavefunction.h.

Constructor & Destructor Documentation

QMCWavefunction::QMCWavefunction ( )

Creates an instance of the class.

Definition at line 17 of file QMCWavefunction.cpp.

References factor, Nalpha, Nbasisfunc, Nbeta, Ncharge, Ndeterminants, Nelectrons, Norbitals, trialFunctionType, and unusedIndicator.

Member Function Documentation

void QMCWavefunction::sortOccupations ( bool ordered ) [private]

This function will convert the orbital occupation arrays into one of two formats.

If unordered, the original setting, then a determinant will indicate that it uses a particular orbital with a 1, and 0 otherwise.

If ordered, then a determinant will indicate that it uses a particular orbital with the index that it will show up in for that particular determinant, and -1 otherwise.

The ordered format is required for optimizing the orbitals.

When the wavefunction is printed, it will be autoamtically converted to the unordered format.

Definition at line 125 of file QMCWavefunction.cpp.

References AlphaOccupation, BetaOccupation, getUnusedIndicator(), Ndeterminants, Norbitals, and unusedIndicator.

Referenced by read().

void QMCWavefunction::unlinkOrbitals ( ) [private]

This function will convert a restricted wavefunction into an unrestricted one by duplicating any orbitals that are shared between alpha and beta electrons.

It can not be undone.

Print out the occupation arrays to clarify what this is doing.

Definition at line 157 of file QMCWavefunction.cpp.

References AlphaOccupation, BetaOccupation, Nbasisfunc, Ndeterminants, Norbitals, OrbitalCoeffs, Array2D< T >::setRows(), and unusedIndicator.

Referenced by read().

void QMCWavefunction::unlinkDeterminants ( ) [private]

This function will duplicate orbitals so that no same spin determinants share orbitals.

It can not be undone.

Print out the occupation arrays to clarify what this is doing.

Definition at line 225 of file QMCWavefunction.cpp.

References AlphaOccupation, BetaOccupation, Nbasisfunc, Ndeterminants, Norbitals, OrbitalCoeffs, Array2D< T >::setRows(), and unusedIndicator.

Referenced by read().

int QMCWavefunction::getNumberOrbitals ( )

Gets the number of orbitals total, including ones that are not used.

Returns:: number of orbitals.

Definition at line 31 of file QMCWavefunction.cpp.

References Norbitals.

Referenced by QMCSlater::allocateIteration(), QMCDansWalkerInitialization::assign_electrons_to_nuclei(), QMCSCFJastrow::calculate_OrbitalDerivatives(), QMCMikesJackedWalkerInitialization::electrons_and_radii(), QMCPotential_Energy::evaluatePsuedoPotential(), QMCNuclearForces::getDensities(), getORParameters(), makeCoefficients(), read(), and setORParameters().

int QMCWavefunction::getNumberOrbitals ( bool isAlpha ) [inline]

Gets the number of orbitals used.

Parameters:

alpha

or beta electrons?

Returns:: number of orbitals.

Definition at line 125 of file QMCWavefunction.h.

References AlphaCoeffs, and BetaCoeffs.

int QMCWavefunction::getNumberOrbitals ( Array2D< int > & Occupation )

Gets the number of orbitals.

Parameters:

Occupation

where to count orbitals

Returns:: number of orbitals.

Definition at line 36 of file QMCWavefunction.cpp.

References Array1D< T >::dim1(), Array2D< T >::dim1(), Array2D< T >::dim2(), and unusedIndicator.

int QMCWavefunction::getNumberActiveOrbitals ( )

The number of active orbitals is the number actually used.

This number might be useful to prevent calculating unneeded data.

Returns:: number of active orbitals.

Definition at line 56 of file QMCWavefunction.cpp.

References AlphaOccupation, BetaOccupation, Ndeterminants, Norbitals, and unusedIndicator.

Referenced by makeCoefficients(), and read().

int QMCWavefunction::getNumberActiveOrbitals ( Array2D< int > & Occupation )

The number of unique orbitals used in all CI determinants, for a given spin.

Parameters:

Occupation

a spin-dependent table

Returns:: number of active orbitals.

Definition at line 75 of file QMCWavefunction.cpp.

References Ndeterminants, Norbitals, and unusedIndicator.

int QMCWavefunction::getNumberBasisFunctions ( )

Gets the number of basis functions.

Returns:: number of basis functions.

Definition at line 91 of file QMCWavefunction.cpp.

References Nbasisfunc.

Referenced by QMCSlater::allocate(), QMCSlater::allocateIteration(), QMCDansWalkerInitialization::assign_electrons_to_nuclei(), QMCSCFJastrow::calculate_OrbitalDerivatives(), QMCWalker::calculateObservables(), QMCMikesJackedWalkerInitialization::electrons_and_radii(), QMCSlater::evaluate(), QMCPotential_Energy::evaluatePsuedoPotential(), QMCManager::gatherDensities(), QMCNuclearForces::getDensities(), getORParameters(), QMCWalkerData::initialize(), QMCRun::initialize(), QMCManager::initialize(), QMCAmosBoringWalkerInitialization::initializeWalkerPosition(), read(), setORParameters(), and QMCManager::writeBFDensity().

int QMCWavefunction::getNumberElectrons ( bool isAlpha )

Gets the number of $isAlpha$ spin electrons.

Returns:: number of spin electrons.

Definition at line 96 of file QMCWavefunction.cpp.

References Nalpha, and Nbeta.

Referenced by QMCSCFJastrow::calculate_CorrelatedSampling(), QMCSCFJastrow::calculate_JastrowDerivatives(), QMCSCFJastrow::calculate_Psi_quantities(), QMCWalker::calculateElectronDensities(), QMCRun::calculateElectronDensities(), QMCWalker::calculateOppCorrelationDiagram(), QMCWalker::calculatePllCorrelationDiagram(), QMCWalker::calculateReverseGreensFunctionUmrigar93AcceleratedSampling(), QMCWalker::calculateReverseGreensFunctionUmrigar93ImportanceSampling(), QMCManager::checkMaxStepsTerminationCriteria(), QMCJastrowElectronNuclear::evaluate(), QMCPotential_Energy::evaluatePsuedoPotential(), QMCManager::gatherHistograms(), QMCWalkerData::initialize(), QMCWalker::initialize(), QMCSCFJastrow::initialize(), QMCRun::initialize(), QMCReadAndEvaluateConfigs::initialize(), QMCJastrowElectronNuclear::initialize(), QMCJastrowElectronElectron::initialize(), QMCJastrow::initialize(), QMCHartreeFock::Initialize(), QMCMikesBetterWalkerInitialization::initializeBunchOfWalkersPosition(), QMCThreeBodyCorrelationFunctionParameters::initializeThreeBodyCorrelationFunctionParameters(), QMCMikesJackedWalkerInitialization::initializeWalkerPosition(), QMCMikesBetterWalkerInitialization::initializeWalkerPosition(), QMCDansWalkerInitialization::initializeWalkerPosition(), QMCAmosBoringWalkerInitialization::initializeWalkerPosition(), QMCSurfer::interparticleDistanceMatrix(), QMCThreeBodyJastrow::jastrowOnGrid(), QMCJastrowElectronNuclear::jastrowOnGrid(), QMCJastrowElectronElectron::jastrowOnGrid(), QMCWalker::moveElectronsUmrigar93AcceleratedSampling(), QMCWalker::moveElectronsUmrigar93ImportanceSampling(), QMCMikesBetterWalkerInitialization::ObjectiveFunctionForWalkers(), QMCThreeBodyJastrow::packageDerivatives(), QMCInput::read(), QMCRun::step(), QMCSurfer::surfaceExplorer(), QMCThreeBodyCorrelationFunctionParameters::totalDerivativesToFree(), QMCThreeBodyJastrow::updateAll(), QMCJastrowElectronElectron::updateAll(), QMCRun::updateHFPotential(), QMCThreeBodyJastrow::updateOne(), QMCJastrowElectronElectron::updateOne(), and QMCManager::writeElectronDensityHistograms().

int QMCWavefunction::getNumberElectrons ( )

Gets the total number of electrons.

Returns:: total number of electrons.

Definition at line 104 of file QMCWavefunction.cpp.

References Nelectrons.

Referenced by read().

int QMCWavefunction::getNumberDeterminants ( )

Gets the number of determinants in the SCF wavefunction.

Returns:: number of determinants.

Definition at line 109 of file QMCWavefunction.cpp.

References Ndeterminants.

Referenced by QMCSlater::allocate(), QMCSlater::allocateIteration(), QMCDansWalkerInitialization::assign_electrons_to_nuclei(), QMCSCFJastrow::calculate_CIDerivatives(), QMCSlater::calculate_DerivativeRatios(), QMCSCFJastrow::calculate_OrbitalDerivatives(), QMCPotential_Energy::evaluatePsuedoPotential(), getCIParameters(), QMCNuclearForces::getDensities(), getORParameters(), QMCSlater::getPsi(), QMCWalkerData::initialize(), QMCSlater::isSingular(), read(), setCIParameters(), setORParameters(), QMCSlater::update_Ds(), QMCSCFJastrow::update_SCF(), and QMCSlater::~QMCSlater().

int QMCWavefunction::getUnusedIndicator ( )

This function indicates whether the occupation arrays use -1 or 0 to indicate an unused orbital.

Definition at line 120 of file QMCWavefunction.cpp.

References unusedIndicator.

Referenced by QMCDansWalkerInitialization::assign_electrons_to_nuclei(), QMCSCFJastrow::calculate_OrbitalDerivatives(), QMCMikesJackedWalkerInitialization::electrons_and_radii(), QMCNuclearForces::getDensities(), and sortOccupations().

void QMCWavefunction::makeCoefficients	(	Array2D< int > &	TypeOccupations,
		Array2D< qmcfloat > &	AllCoeffs,
		Array2D< int > &	TypeIndices,
		Array2D< qmcfloat > &	TypeCoeffs,
		Array2D< int > &	TypeSwaps
	)

Break apart the OrbitalCoeffs array into individual AlphaCoeffs and BetaCoeffs matrices, also counting the orbital indices.

Definition at line 857 of file QMCWavefunction.cpp.

References Array2D< T >::allocate(), Array1D< T >::dim1(), Array2D< T >::dim1(), getNumberActiveOrbitals(), getNumberOrbitals(), Nbasisfunc, Ndeterminants, OrbitalCoeffs, Array2D< T >::setRows(), and unusedIndicator.

Referenced by read(), and setORParameters().

Array2D< qmcfloat > * QMCWavefunction::getCoeff ( bool isAlpha )

Return a matrix with all the coefficients Since we broke apart the matrices, this is how we request them.

Definition at line 827 of file QMCWavefunction.cpp.

References AlphaCoeffs, and BetaCoeffs.

Referenced by QMCSlater::evaluate(), QMCPotential_Energy::evaluatePsuedoPotential(), QMCSlater::initialize(), and QMCPotential_Energy::initialize().

Array2D< int > * QMCWavefunction::getOccupations ( bool isAlpha )

Definition at line 837 of file QMCWavefunction.cpp.

References AlphaOrbitals, and BetaOrbitals.

Referenced by QMCSlater::calculate_DerivativeRatios().

Array2D< int > * QMCWavefunction::getDeterminantSwaps ( bool isAlpha )

Definition at line 847 of file QMCWavefunction.cpp.

References AlphaSwaps, and BetaSwaps.

Referenced by QMCSlater::calculate_DerivativeRatios().

template<class T>

void QMCWavefunction::getDataForCI	(	int	ci,
		bool	isAlpha,
		Array2D< T > &	from,
		Array2D< double > &	to
	)			`[inline]`

Break apart all the orbital data into individual determinant data.

Will convert to double precision at this stage.

Parameters:

	from	the matrix representing all determinants
	to	the matrix where the desired determinantal data will be put

Definition at line 215 of file QMCWavefunction.h.

References AlphaOrbitals, BetaOrbitals, Array2D< T >::dim1(), Array2D< T >::dim2(), and Array2D< T >::get().

Referenced by QMCSlater::calculate_DerivativeRatios(), QMCPotential_Energy::evaluatePsuedoPotential(), and QMCSlater::update_Ds().

void QMCWavefunction::scaleCoeffs ( double factor )

This scales all the values in the orbitals by a constant factor.

Since the wavefunction does not have to be normalized in a QMC wavefunction, this will not change anything.

Numerically however, the calculation may perform better if scaled such that the value of the wavefunction is near 1.0.

Definition at line 114 of file QMCWavefunction.cpp.

References factor, and OrbitalCoeffs.

QMCWavefunction QMCWavefunction::operator= ( const QMCWavefunction & rhs )

Sets two QMCWavefunction objects equal.

Parameters:

rhs

object to set this object equal to.

Definition at line 292 of file QMCWavefunction.cpp.

References AlphaOccupation, BetaOccupation, CI_coeffs, CI_constraints, Nalpha, Nbasisfunc, Nbeta, Ndeterminants, Nelectrons, Norbitals, numCIIndependent, OrbitalCoeffs, and trialFunctionType.

void QMCWavefunction::read	(	int	charge,
		int	numberOrbitals,
		int	numberBasisFunctions,
		int	numberDeterminants,
		string	functionType,
		string	runfile
	)

Loads the state of the object from a file.

Parameters:

	charge	the overall electronic charge of the molecule
	numberOrbitals	number of orbitals.
	numberBasisFunctions	number of basis functions.
	numberDeterminants	number of determinants.
	runfile	file to load the object state from.

Definition at line 460 of file QMCWavefunction.cpp.

References Array1D< T >::allocate(), AlphaCoeffs, AlphaOccupation, AlphaOrbitals, AlphaSwaps, BetaCoeffs, BetaOccupation, BetaOrbitals, BetaSwaps, QMCFlags::constrain_Orbital_same, QMCFlags::constrain_Orbital_zeros, Array1D< T >::dim1(), QMCInput::flags, getNumberActiveOrbitals(), getNumberBasisFunctions(), getNumberDeterminants(), getNumberElectrons(), getNumberOrbitals(), globalInput, QMCFlags::link_Determinant_parameters, QMCFlags::link_Orbital_parameters, makeCoefficients(), Nbasisfunc, Ncharge, Ndeterminants, QMCFlags::Norbitals, Norbitals, numORIndependent, QMCFlags::optimize_Orbitals, QMCFlags::optimize_Psi, OR_constraints, OrbitalCoeffs, sortOccupations(), trialFunctionType, unlinkDeterminants(), unlinkOrbitals(), and unusedIndicator.

Referenced by QMCInput::read().

int QMCWavefunction::getNumberCIParameters ( )

The number of optimizable CI parameters.

Definition at line 665 of file QMCWavefunction.cpp.

References QMCInput::flags, globalInput, numCIIndependent, and QMCFlags::optimize_CI.

Referenced by QMCSCFJastrow::calculate_CIDerivatives(), QMCInput::getAIParameters(), getCIParameters(), QMCInput::getNumberAIParameters(), QMCLinearizeStepLength::isLinear(), QMCInput::printAIParameters(), QMCInput::printAISummary(), QMCInput::setAIParameters(), and setCIParameters().

int QMCWavefunction::getNumberORParameters ( )

The number of optimizable orbital coefficients.

Definition at line 725 of file QMCWavefunction.cpp.

References QMCInput::flags, globalInput, numORIndependent, and QMCFlags::optimize_Orbitals.

Referenced by QMCInput::getNumberAIParameters(), QMCInput::printAIParameters(), and QMCInput::printAISummary().

void QMCWavefunction::getCIParameters	(	Array1D< double > &	params,
		int	shift
	)

Fill the params array with the current CI parameters, starting at the shift position.

Definition at line 676 of file QMCWavefunction.cpp.

References CI_coeffs, CI_constraints, getNumberCIParameters(), and getNumberDeterminants().

Referenced by QMCInput::getAIParameters().

void QMCWavefunction::getORParameters	(	Array1D< double > &	params,
		int	shift
	)

Fill the params array with the current orbitals parameters, starting at the shift position.

Definition at line 733 of file QMCWavefunction.cpp.

References AlphaOccupation, BetaOccupation, QMCInput::flags, getNumberBasisFunctions(), getNumberDeterminants(), getNumberOrbitals(), globalInput, QMCFlags::optimize_Orbitals, OR_constraints, OrbitalCoeffs, and unusedIndicator.

Referenced by QMCInput::getAIParameters().

void QMCWavefunction::setCIParameters	(	Array1D< double > &	params,
		int	shift
	)

Replace the current CI parameters with our new values.

The shift variable tells us where in the array to look.

Definition at line 692 of file QMCWavefunction.cpp.

References CI_coeffs, CI_constraints, getNumberCIParameters(), and getNumberDeterminants().

Referenced by QMCInput::setAIParameters().

double QMCWavefunction::getCINorm ( )

The sum of the squares of the CI coefficients.

Definition at line 713 of file QMCWavefunction.cpp.

References CI_coeffs, and Array1D< T >::mag().

Referenced by QMCCorrelatedSamplingVMCOptimization::optimize().

void QMCWavefunction::normalizeCI ( )

Normalize the CI coefficients so that the sum of the squares of the CI coefficients = 1.0.

This affects nothing, except it helps humans examine the coefficients.

Definition at line 718 of file QMCWavefunction.cpp.

References CI_coeffs, Array1D< T >::mag(), and Ndeterminants.

Referenced by QMCCorrelatedSamplingVMCOptimization::optimize().

void QMCWavefunction::setORParameters	(	Array1D< double > &	params,
		int	shift
	)

Replace the current orbital parameters with our new values.

The shift variable tells us where in the array to look.

Definition at line 771 of file QMCWavefunction.cpp.

References AlphaCoeffs, AlphaOccupation, AlphaOrbitals, AlphaSwaps, BetaCoeffs, BetaOccupation, BetaOrbitals, BetaSwaps, Array1D< T >::dim1(), QMCInput::flags, getNumberBasisFunctions(), getNumberDeterminants(), getNumberOrbitals(), globalInput, makeCoefficients(), QMCFlags::optimize_Orbitals, OR_constraints, OrbitalCoeffs, and unusedIndicator.

Referenced by QMCInput::setAIParameters().

Friends And Related Function Documentation

istream& operator>>	(	istream &	strm,
		QMCWavefunction &	rhs
	)			`[friend]`

Loads the state of the object from an input stream.

Definition at line 310 of file QMCWavefunction.cpp.

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

Writes the state of the object to an output stream.

Definition at line 582 of file QMCWavefunction.cpp.

Member Data Documentation

int QMCWavefunction::Norbitals [private]

Definition at line 34 of file QMCWavefunction.h.

Referenced by getNumberActiveOrbitals(), getNumberOrbitals(), operator<<(), operator=(), operator>>(), QMCWavefunction(), read(), sortOccupations(), unlinkDeterminants(), and unlinkOrbitals().

int QMCWavefunction::Nbasisfunc [private]

Definition at line 35 of file QMCWavefunction.h.

Referenced by getNumberBasisFunctions(), makeCoefficients(), operator<<(), operator=(), operator>>(), QMCWavefunction(), read(), unlinkDeterminants(), and unlinkOrbitals().

int QMCWavefunction::Nalpha [private]

Definition at line 36 of file QMCWavefunction.h.

Referenced by getNumberElectrons(), operator=(), operator>>(), and QMCWavefunction().

int QMCWavefunction::Nbeta [private]

Definition at line 37 of file QMCWavefunction.h.

Referenced by getNumberElectrons(), operator=(), operator>>(), and QMCWavefunction().

int QMCWavefunction::Ncharge [private]

Definition at line 38 of file QMCWavefunction.h.

Referenced by operator>>(), QMCWavefunction(), and read().

int QMCWavefunction::Nelectrons [private]

Definition at line 39 of file QMCWavefunction.h.

Referenced by getNumberElectrons(), operator=(), operator>>(), and QMCWavefunction().

int QMCWavefunction::Ndeterminants [private]

Definition at line 40 of file QMCWavefunction.h.

Referenced by getNumberActiveOrbitals(), getNumberDeterminants(), makeCoefficients(), normalizeCI(), operator<<(), operator=(), operator>>(), QMCWavefunction(), read(), sortOccupations(), unlinkDeterminants(), and unlinkOrbitals().

double QMCWavefunction::factor [private]

Definition at line 41 of file QMCWavefunction.h.

Referenced by QMCWavefunction(), and scaleCoeffs().

string QMCWavefunction::trialFunctionType [private]

Definition at line 42 of file QMCWavefunction.h.

Referenced by operator<<(), operator=(), operator>>(), QMCWavefunction(), and read().

int QMCWavefunction::unusedIndicator [private]

Definition at line 44 of file QMCWavefunction.h.

Referenced by getNumberActiveOrbitals(), getNumberOrbitals(), getORParameters(), getUnusedIndicator(), makeCoefficients(), operator<<(), QMCWavefunction(), read(), setORParameters(), sortOccupations(), unlinkDeterminants(), and unlinkOrbitals().

Array2D<qmcfloat> QMCWavefunction::AlphaCoeffs [private]

A matrix with all the orbital coefficients used by all determinants used by Alpha electrons.

Dimensions numActiveOrbitals x numBF

Definition at line 51 of file QMCWavefunction.h.

Referenced by getCoeff(), getNumberOrbitals(), read(), and setORParameters().

Array2D<int> QMCWavefunction::AlphaOrbitals [private]

This matrix indicates which orbitals are used by each CI.

Dimensions numCI x numOrbitals

Definition at line 57 of file QMCWavefunction.h.

Referenced by getDataForCI(), getOccupations(), read(), and setORParameters().

Array2D<qmcfloat> QMCWavefunction::BetaCoeffs [private]

Definition at line 59 of file QMCWavefunction.h.

Referenced by getCoeff(), getNumberOrbitals(), read(), and setORParameters().

Array2D<int> QMCWavefunction::BetaOrbitals [private]

Definition at line 60 of file QMCWavefunction.h.

Referenced by getDataForCI(), getOccupations(), read(), and setORParameters().

Array2D<qmcfloat> QMCWavefunction::OrbitalCoeffs

Array containing the coefficients used to construct the alpha orbitals.

For example, orbitals are constructed so that

$Orbital_{i}(x,y,z) = \sum_{j=0}^{NumberBasisFunctions-1} Coeffs_{i,j} BasisFunction_{j}(x,y,z)$

where the the $BasisFunction_{j}(x,y,z)$ are from QMCBasisFunction. It is assumed that the ordering of the coefficients is the same as the basisfunctions in the input file. If the trial wavefunction is restricted, the alpha and beta orbitals will be identical.

Definition at line 264 of file QMCWavefunction.h.

Referenced by QMCDansWalkerInitialization::assign_electrons_to_nuclei(), QMCMikesJackedWalkerInitialization::electrons_and_radii(), QMCNuclearForces::getDensities(), getORParameters(), QMCWalkerData::initialize(), makeCoefficients(), operator<<(), operator=(), operator>>(), read(), scaleCoeffs(), setORParameters(), unlinkDeterminants(), unlinkOrbitals(), and QMCPsiPotential::UseWavefunction().

Array1D<int> QMCWavefunction::OR_constraints

Definition at line 265 of file QMCWavefunction.h.

Referenced by QMCSCFJastrow::calculate_OrbitalDerivatives(), getORParameters(), read(), and setORParameters().

int QMCWavefunction::numORIndependent

Definition at line 266 of file QMCWavefunction.h.

Referenced by getNumberORParameters(), and read().

Array1D<double> QMCWavefunction::CI_coeffs

Array containing the CI coefficients for a multideterminant wavefunction.

Definition at line 271 of file QMCWavefunction.h.

Referenced by QMCDansWalkerInitialization::assign_electrons_to_nuclei(), QMCSCFJastrow::calculate_CIDerivatives(), QMCSCFJastrow::calculate_OrbitalDerivatives(), QMCPotential_Energy::evaluatePsuedoPotential(), getCINorm(), getCIParameters(), QMCNuclearForces::getDensities(), normalizeCI(), operator<<(), operator=(), operator>>(), setCIParameters(), and QMCSCFJastrow::update_SCF().

Array1D<int> QMCWavefunction::CI_constraints

Definition at line 272 of file QMCWavefunction.h.

Referenced by QMCSCFJastrow::calculate_CIDerivatives(), getCIParameters(), operator<<(), operator=(), operator>>(), and setCIParameters().

int QMCWavefunction::numCIIndependent

Definition at line 273 of file QMCWavefunction.h.

Referenced by getNumberCIParameters(), operator=(), and operator>>().

Array2D<int> QMCWavefunction::AlphaOccupation

Array which indicates how many $\alpha$ spin electron are in each orbital for each determinant.

The dimmensions are Ndeterminants x Norbitals

Definition at line 280 of file QMCWavefunction.h.

Referenced by QMCDansWalkerInitialization::assign_electrons_to_nuclei(), QMCSCFJastrow::calculate_OrbitalDerivatives(), QMCMikesJackedWalkerInitialization::electrons_and_radii(), QMCNuclearForces::getDensities(), getNumberActiveOrbitals(), getORParameters(), operator<<(), operator=(), operator>>(), read(), setORParameters(), sortOccupations(), unlinkDeterminants(), and unlinkOrbitals().

Array2D<int> QMCWavefunction::AlphaSwaps

A data structure indicating a series of orbital updates used to update determinant ci-1 into determinant ci.

Definition at line 286 of file QMCWavefunction.h.

Referenced by getDeterminantSwaps(), read(), and setORParameters().

Array2D<int> QMCWavefunction::BetaOccupation

Array which indicates how many $\beta$ spin electron are in each orbital for each determinant.

The dimmensions are Ndeterminants x Norbitals

Definition at line 294 of file QMCWavefunction.h.

Referenced by QMCDansWalkerInitialization::assign_electrons_to_nuclei(), QMCSCFJastrow::calculate_OrbitalDerivatives(), QMCMikesJackedWalkerInitialization::electrons_and_radii(), QMCNuclearForces::getDensities(), getNumberActiveOrbitals(), getORParameters(), operator<<(), operator=(), operator>>(), read(), setORParameters(), sortOccupations(), unlinkDeterminants(), and unlinkOrbitals().

Array2D<int> QMCWavefunction::BetaSwaps

A data structure indicating a series of orbital updates used to update determinant ci-1 into determinant ci.

Definition at line 300 of file QMCWavefunction.h.

Referenced by getDeterminantSwaps(), read(), and setORParameters().

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


Public Member Functions
	QMCWavefunction ()
	Creates an instance of the class.
int	getNumberOrbitals ()
	Gets the number of orbitals total, including ones that are not used.
int	getNumberOrbitals (bool isAlpha)
	Gets the number of orbitals used.
int	getNumberOrbitals (Array2D< int > &Occupation)
	Gets the number of orbitals.
int	getNumberActiveOrbitals ()
	The number of active orbitals is the number actually used.
int	getNumberActiveOrbitals (Array2D< int > &Occupation)
	The number of unique orbitals used in all CI determinants, for a given spin.
int	getNumberBasisFunctions ()
	Gets the number of basis functions.
int	getNumberElectrons (bool isAlpha)
	Gets the number of spin electrons.
int	getNumberElectrons ()
	Gets the total number of electrons.
int	getNumberDeterminants ()
	Gets the number of determinants in the SCF wavefunction.
int	getUnusedIndicator ()
	This function indicates whether the occupation arrays use -1 or 0 to indicate an unused orbital.
void	makeCoefficients (Array2D< int > &TypeOccupations, Array2D< qmcfloat > &AllCoeffs, Array2D< int > &TypeIndices, Array2D< qmcfloat > &TypeCoeffs, Array2D< int > &TypeSwaps)
	Break apart the OrbitalCoeffs array into individual AlphaCoeffs and BetaCoeffs matrices, also counting the orbital indices.
Array2D< qmcfloat > *	getCoeff (bool isAlpha)
	Return a matrix with all the coefficients Since we broke apart the matrices, this is how we request them.
Array2D< int > *	getOccupations (bool isAlpha)
Array2D< int > *	getDeterminantSwaps (bool isAlpha)
template<class T>
void	getDataForCI (int ci, bool isAlpha, Array2D< T > &from, Array2D< double > &to)
	Break apart all the orbital data into individual determinant data.
void	scaleCoeffs (double factor)
	This scales all the values in the orbitals by a constant factor.
QMCWavefunction	operator= (const QMCWavefunction &rhs)
	Sets two QMCWavefunction objects equal.
void	read (int charge, int numberOrbitals, int numberBasisFunctions, int numberDeterminants, string functionType, string runfile)
	Loads the state of the object from a file.
int	getNumberCIParameters ()
	The number of optimizable CI parameters.
int	getNumberORParameters ()
	The number of optimizable orbital coefficients.
void	getCIParameters (Array1D< double > &params, int shift)
	Fill the params array with the current CI parameters, starting at the shift position.
void	getORParameters (Array1D< double > &params, int shift)
	Fill the params array with the current orbitals parameters, starting at the shift position.
void	setCIParameters (Array1D< double > &params, int shift)
	Replace the current CI parameters with our new values.
double	getCINorm ()
	The sum of the squares of the CI coefficients.
void	normalizeCI ()
	Normalize the CI coefficients so that the sum of the squares of the CI coefficients = 1.0.
void	setORParameters (Array1D< double > &params, int shift)
	Replace the current orbital parameters with our new values.
Public Attributes
Array2D< qmcfloat >	OrbitalCoeffs
	Array containing the coefficients used to construct the alpha orbitals.
Array1D< int >	OR_constraints
int	numORIndependent
Array1D< double >	CI_coeffs
	Array containing the CI coefficients for a multideterminant wavefunction.
Array1D< int >	CI_constraints
int	numCIIndependent
Array2D< int >	AlphaOccupation
	Array which indicates how many $\alpha$ spin electron are in each orbital for each determinant.
Array2D< int >	AlphaSwaps
	A data structure indicating a series of orbital updates used to update determinant ci-1 into determinant ci.
Array2D< int >	BetaOccupation
	Array which indicates how many $\beta$ spin electron are in each orbital for each determinant.
Array2D< int >	BetaSwaps
	A data structure indicating a series of orbital updates used to update determinant ci-1 into determinant ci.
Private Member Functions
void	sortOccupations (bool ordered)
	This function will convert the orbital occupation arrays into one of two formats.
void	unlinkOrbitals ()
	This function will convert a restricted wavefunction into an unrestricted one by duplicating any orbitals that are shared between alpha and beta electrons.
void	unlinkDeterminants ()
	This function will duplicate orbitals so that no same spin determinants share orbitals.
Private Attributes
int	Norbitals
int	Nbasisfunc
int	Nalpha
int	Nbeta
int	Ncharge
int	Nelectrons
int	Ndeterminants
double	factor
string	trialFunctionType
int	unusedIndicator
Array2D< qmcfloat >	AlphaCoeffs
	A matrix with all the orbital coefficients used by all determinants used by Alpha electrons.
Array2D< int >	AlphaOrbitals
	This matrix indicates which orbitals are used by each CI.
Array2D< qmcfloat >	BetaCoeffs
Array2D< int >	BetaOrbitals
Friends
istream &	operator>> (istream &strm, QMCWavefunction &rhs)
	Loads the state of the object from an input stream.
ostream &	operator<< (ostream &strm, QMCWavefunction &rhs)
	Writes the state of the object to an output stream.