QMCSCFJastrow Class Reference

This class calculates the value of the wavefunction, its first two derivatives, and any other properties which are calculated from the wavefunction (local energy, etc. More...

#include <QMCSCFJastrow.h>

Inheritance diagram for QMCSCFJastrow:

List of all members.

Public Member Functions

QMCSCFJastrow ()

Creates a new instance of the class.

QMCSCFJastrow (QMCInput *input, QMCHartreeFock *HF)

Creates a new instance of the class and initializes it with the data controlling the QMC calculation.

QMCSCFJastrow (QMCInput *input)

Creates a new instance of the class and initializes it with the data controlling the QMC calculation.

QMCSCFJastrow (const QMCSCFJastrow &rhs)

Creates a new instance of the class that is identical to another instance of QMCSCFJastrow.

~QMCSCFJastrow ()

Deallocates all memory used by the object.

void initialize (QMCInput *input, QMCHartreeFock *HF)

Initializes the object with the data controlling the QMC calculation.

void evaluate (Array2D< double > &X, QMCWalkerData &data)

Evaluates all of the calculated properties at X and places the calculated data into the QMCWalkerData struct provided.

void evaluate (Array1D< QMCWalkerData * > &walkerData, Array1D< Array2D< double > * > &xData, int num)

void operator= (const QMCSCFJastrow &rhs)

Sets two QMCSCFJastrow objects equal.

Protected Attributes

QMCInput * Input

int nalpha

int nbeta

Private Member Functions

void calculate_Psi_quantities ()

This function processes the results from a QMCSlater.

void update_SCF ()

void calculate_CorrelatedSampling (Array1D< QMCWalkerData * > &walkerData, Array1D< Array2D< double > * > &xData, int num)

This must be called after calculate_Psi_quantities.

void calculate_Modified_Grad_PsiRatio ()

This function continues to process results from a QMCSlater calculation.

void calculate_JastrowDerivatives (int &ai)

Calculate the derivative of the energy with respect to parameters in the Jastrow.

void calculate_CIDerivatives (int &ai)

Calculate the derivative of the energy with respect to the CI coefficients.

void calculate_OrbitalDerivatives (int &ai)

Calculate the derivative of the energy with respect to parameters in the orbitals.

void checkParameterDerivatives ()

Call this function to print out the parameter derivatives and then exit.

QMCDouble getPsi ()

Gets the value of the wavefunction at the last evaluated electronic configuration.

double getLocalEnergy ()

Gets the local energy at the last evaluated electronic configuration.

double getKineticEnergy ()

Gets the kinetic energy at the last evaluated electronic configuration.

double getPotentialEnergy (int whichWalker)

Gets the potential energy at the last evaluated electronic configuration.

double getEnergyEE (int whichWalker)

double getEnergyNE (int whichWalker)

void calculate_E_Local (int whichWalker)

Calculate the local energy.

bool isSingular (int whichWalker)

Returns true if the last evaluated electronic configuration gives a singular Slater matrix and false otherwise.

Private Attributes

QMCWalkerData * wd

Array2D< double > * x

int iWalker

QMCSlater Alpha

Corresponding to QMCFunction's ability to process several walkers simultaneously, each QMCSlater object is able to do the same in analogous fashion.

QMCSlater Beta

QMCJastrow Jastrow

QMCPotential_Energy PE

QMCNuclearForces nf

QMCDouble Psi

double Laplacian_PsiRatio

double E_Local

Array1D< double > termPR

These next several peices of data are the intermediary data used to calculate psi and the energy.

double ** term_AlphaGrad

double ** term_BetaGrad

Array1D< double > * alphaPsi

Array3D< double > * alphaGrad

Array1D< double > * alphaLaplacian

Array1D< double > * betaPsi

Array3D< double > * betaGrad

Array1D< double > * betaLaplacian

Array2D< double > * JastrowGrad

Detailed Description

This class calculates the value of the wavefunction, its first two derivatives, and any other properties which are calculated from the wavefunction (local energy, etc.

).

The wavefunction is assumed to be of the form

$\Psi_{QMC} = J\sum_{i}D_{\uparrow,i}D_{\downarrow,i}$

where

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

is a Jastrow type correlation function, and $D_{\uparrow}$ and $D_{\downarrow}$ are Slater determinants for the up and down electrons respectively.

It has now been modified to treat several configurations simultaneously. The point of this is so that a QMCSlater has more of a SIMD nature than it had previously, and that if benefits can be derived by multiplying several matricies simultaneously, it is now much easier to do so. This change anticipates GPU (and similiar architecture...) modifications.

Definition at line 57 of file QMCSCFJastrow.h.

Constructor & Destructor Documentation

QMCSCFJastrow::QMCSCFJastrow ( )

Creates a new instance of the class.

Definition at line 15 of file QMCSCFJastrow.cpp.

References QMCFunctions::nalpha, QMCFunctions::nbeta, wd, and x.

QMCSCFJastrow::QMCSCFJastrow	(	QMCInput *	input,
		QMCHartreeFock *	HF
	)

Creates a new instance of the class and initializes it with the data controlling the QMC calculation.

Parameters:

	input	input data for the calculation
	HF	object for calculating mean field potential

Definition at line 23 of file QMCSCFJastrow.cpp.

References initialize().

QMCSCFJastrow::QMCSCFJastrow ( QMCInput * input )

Creates a new instance of the class and initializes it with the data controlling the QMC calculation.

Parameters:

input

input data for the calculation

Definition at line 28 of file QMCSCFJastrow.cpp.

References initialize().

QMCSCFJastrow::QMCSCFJastrow ( const QMCSCFJastrow & rhs )

Creates a new instance of the class that is identical to another instance of QMCSCFJastrow.

Parameters:

rhs

object to make a copy of

Definition at line 34 of file QMCSCFJastrow.cpp.

QMCSCFJastrow::~QMCSCFJastrow ( )

Deallocates all memory used by the object.

Definition at line 39 of file QMCSCFJastrow.cpp.

Member Function Documentation

void QMCSCFJastrow::initialize	(	QMCInput *	input,
		QMCHartreeFock *	HF
	)

Initializes the object with the data controlling the QMC calculation.

Parameters:

input

input data for the calculation

Definition at line 61 of file QMCSCFJastrow.cpp.

References Alpha, Beta, QMCInput::flags, QMCWavefunction::getNumberElectrons(), QMCNuclearForces::initialize(), QMCJastrow::initialize(), QMCPotential_Energy::initialize(), QMCSlater::initialize(), QMCFunctions::Input, Jastrow, QMCFunctions::nalpha, QMCFunctions::nbeta, nf, QMCFlags::nuclear_derivatives, PE, wd, QMCInput::WF, and x.

Referenced by QMCRun::initializeFunction(), and QMCSCFJastrow().

void QMCSCFJastrow::evaluate	(	Array2D< double > &	X,
		QMCWalkerData &	data
	)			`[virtual]`

Evaluates all of the calculated properties at X and places the calculated data into the QMCWalkerData struct provided.

Two overloaded functions are provided, one of them processes a array of parameters, the other processes just one (useful during a QMCWalker's initialization)

Parameters:

	X	dimensional configuration of electrons represented by a $N \times 3$ matrix
	data	all the data that a QMCWalker should require if true, the walkerData.configOutput will be given its info

Implements QMCFunctions.

Definition at line 184 of file QMCSCFJastrow.cpp.

void QMCSCFJastrow::evaluate	(	Array1D< QMCWalkerData * > &	walkerData,
		Array1D< Array2D< double > * > &	xData,
		int	num
	)			`[virtual]`

Implements QMCFunctions.

Definition at line 88 of file QMCSCFJastrow.cpp.

References Alpha, Beta, calculate_E_Local(), calculate_Modified_Grad_PsiRatio(), calculate_Psi_quantities(), QMCWalkerData::eeEnergy, QMCPotential_Energy::evaluate(), QMCNuclearForces::evaluate(), QMCSlater::evaluate(), QMCJastrow::evaluate(), QMCInput::flags, getEnergyEE(), getEnergyNE(), getKineticEnergy(), getLocalEnergy(), QMCFlags::getNumGPUWalkers(), getPotentialEnergy(), getPsi(), QMCFunctions::Input, isSingular(), iWalker, Jastrow, QMCWalkerData::kineticEnergy, QMCWalkerData::localEnergy, QMCFunctions::nalpha, QMCWalkerData::neEnergy, nf, QMCFlags::nuclear_derivatives, PE, QMCWalkerData::potentialEnergy, QMCWalkerData::psi, Stopwatch::reset(), QMCWalkerData::singular, Stopwatch::start(), Stopwatch::stop(), Stopwatch::timeUS(), QMCSlater::update_Ds(), wd, and x.

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

Sets two QMCSCFJastrow objects equal.

Parameters:

rhs

object to set this object equal to

Definition at line 43 of file QMCSCFJastrow.cpp.

References Alpha, Beta, E_Local, QMCFunctions::Input, Jastrow, Laplacian_PsiRatio, QMCFunctions::nalpha, QMCFunctions::nbeta, PE, and Psi.

void QMCSCFJastrow::calculate_Psi_quantities ( ) [private]

This function processes the results from a QMCSlater.

The input parameters are the data structures this function is meant to fill and are from a QMCWalkerData struct.

Definition at line 197 of file QMCSCFJastrow.cpp.

References Array1D< T >::allocate(), Alpha, alphaGrad, alphaLaplacian, alphaPsi, Beta, betaGrad, betaLaplacian, betaPsi, QMCFlags::calculate_bf_density, calculate_CIDerivatives(), QMCFlags::calculate_Derivatives, calculate_JastrowDerivatives(), calculate_OrbitalDerivatives(), QMCWalkerData::chiDensity, QMCWalkerData::D, QMCWalkerData::D_x, QMCWalkerData::D_xx, Array1D< T >::dim1(), QMCInput::flags, QMCSlater::getChiDensity(), QMCSlater::getGradPsiRatio(), QMCJastrow::getJastrow(), QMCSlater::getLaplacianPsiRatio(), QMCInput::getNumberAIParameters(), QMCWavefunction::getNumberElectrons(), QMCSlater::getPsi(), QMCWalkerData::gradPsiRatio, QMCFunctions::Input, QMCSlater::isSingular(), iWalker, Jastrow, Laplacian_PsiRatio, QMCFunctions::nalpha, QMCFunctions::nbeta, QMCWalkerData::p3_xxa, Psi, QMCWalkerData::rp_a, QMCWalkerData::singular, term_AlphaGrad, term_BetaGrad, QMCWalkerData::U_x, QMCWalkerData::U_xx, update_SCF(), wd, and QMCInput::WF.

Referenced by evaluate().

void QMCSCFJastrow::update_SCF ( ) [private]

void QMCSCFJastrow::calculate_CorrelatedSampling	(	Array1D< QMCWalkerData * > &	walkerData,
		Array1D< Array2D< double > * > &	xData,
		int	num
	)			`[private, virtual]`

This must be called after calculate_Psi_quantities.

It assumes that we're only interested Jastrow parameter modifications, recalculate the energy for each set of parameters.

Reimplemented from QMCFunctions.

Definition at line 725 of file QMCSCFJastrow.cpp.

References Array1D< T >::allocate(), Alpha, alphaGrad, alphaLaplacian, alphaPsi, Beta, betaGrad, betaLaplacian, betaPsi, QMCWalkerData::cs_LocalEnergy, QMCInput::cs_Parameters, QMCWalkerData::cs_Weights, QMCWalkerData::D, QMCWalkerData::D_x, QMCWalkerData::D_xx, Array1D< T >::dim1(), QMCJastrow::evaluate(), QMCSlater::evaluate(), QMCInput::flags, QMCSlater::getGradPsiRatio(), QMCJastrow::getJastrow(), QMCSlater::getLaplacianPsiRatio(), QMCWavefunction::getNumberElectrons(), QMCJastrowParameters::getNumberJWParameters(), QMCSlater::getPsi(), globalInput, QMCFunctions::Input, iWalker, Jastrow, QMCInput::JP, QMCFlags::optimize_CI, QMCFlags::optimize_Orbitals, QMCWalkerData::potentialEnergy, QMCWalkerData::psi, QMCInput::setAIParameters(), QMCWalkerData::U_x, QMCWalkerData::U_xx, QMCSlater::update_Ds(), update_SCF(), wd, QMCInput::WF, and x.

void QMCSCFJastrow::calculate_Modified_Grad_PsiRatio ( ) [private]

This function continues to process results from a QMCSlater calculation.

Grad_PsiRatio should be passed in as const, but doing so while passing it in with an & requires modification of several Array2D functions...

Definition at line 330 of file QMCSCFJastrow.cpp.

References QMCMolecule::Atom_Positions, Array2D< T >::dim1(), Array2D< T >::dim2(), QMCFlags::dt, QMCMolecule::findClosestNucleusIndex(), QMCInput::flags, QMCWalkerData::gradPsiRatio, QMCFunctions::Input, IeeeMath::isNaN(), QMCWalkerData::modificationRatio, QMCWalkerData::modifiedGradPsiRatio, QMCInput::Molecule, QMCFlags::QF_modification_type, QMCWalkerData::riA, QMCWalkerData::singular, QMCFlags::umrigar93_equalelectrons_parameter, wd, and QMCMolecule::Z.

Referenced by evaluate().

void QMCSCFJastrow::calculate_JastrowDerivatives ( int & ai ) [private]

Calculate the derivative of the energy with respect to parameters in the Jastrow.

Parameters:

ai

the index where to start putting derivatives for this type

Definition at line 472 of file QMCSCFJastrow.cpp.

References QMCWalkerData::D_x, QMCJastrow::get_p2_xa_ln(), QMCJastrow::get_p3_xxa_ln(), QMCJastrow::get_p_a_ln(), QMCWavefunction::getNumberElectrons(), QMCJastrowParameters::getNumberJWParameters(), QMCFunctions::Input, iWalker, Jastrow, QMCInput::JP, QMCWalkerData::p3_xxa, QMCWalkerData::rp_a, QMCWalkerData::U_x, wd, and QMCInput::WF.

Referenced by calculate_Psi_quantities().

void QMCSCFJastrow::calculate_CIDerivatives ( int & ai ) [private]

Calculate the derivative of the energy with respect to the CI coefficients.

Parameters:

ai

the index where to start putting derivatives for this type

Definition at line 491 of file QMCSCFJastrow.cpp.

References alphaGrad, Array3D< T >::array(), betaGrad, QMCWavefunction::CI_coeffs, QMCWavefunction::CI_constraints, QMCWavefunction::getNumberCIParameters(), QMCWavefunction::getNumberDeterminants(), QMCFunctions::Input, QMCFunctions::nalpha, QMCFunctions::nbeta, QMCWalkerData::p3_xxa, QMCWalkerData::rp_a, term_AlphaGrad, term_BetaGrad, termPR, QMCWalkerData::U_x, wd, and QMCInput::WF.

Referenced by calculate_Psi_quantities().

void QMCSCFJastrow::calculate_OrbitalDerivatives ( int & ai ) [private]

Calculate the derivative of the energy with respect to parameters in the orbitals.

Parameters:

ai

the index where to start putting derivatives for this type

Definition at line 559 of file QMCSCFJastrow.cpp.

References Alpha, alphaGrad, QMCWavefunction::AlphaOccupation, Array3D< T >::array(), Beta, betaGrad, QMCWavefunction::BetaOccupation, QMCWavefunction::CI_coeffs, QMCWalkerData::D, Array1D< T >::dim1(), Array2D< T >::get(), QMCSlater::get_p2_xa(), QMCSlater::get_p3_xxa(), QMCSlater::get_p_a(), QMCInput::getNumberAIParameters(), QMCWavefunction::getNumberBasisFunctions(), QMCWavefunction::getNumberDeterminants(), QMCWavefunction::getNumberOrbitals(), QMCWavefunction::getUnusedIndicator(), globalInput, QMCFunctions::Input, iWalker, QMCFunctions::nalpha, QMCFunctions::nbeta, QMCWavefunction::OR_constraints, QMCWalkerData::p3_xxa, QMCWalkerData::rp_a, term_AlphaGrad, term_BetaGrad, termPR, QMCWalkerData::U_x, wd, and QMCInput::WF.

Referenced by calculate_Psi_quantities().

void QMCSCFJastrow::checkParameterDerivatives ( ) [private]

Call this function to print out the parameter derivatives and then exit.

The derivatives will be formatted in a way that it's easy to check them in a spreadsheet.

To use this, uncomment the function call. Run the program and copy/paste the output into a spreadsheet. Change one of the parameters in the input file by a small amount "h". Rerun the program with the modified input file, and copy this data into your spreadsheet. Use the spreadsheet to calculate ( f(x+h) - f(x) ) / h and verify that this quantity matches the derivative the program calculated.

The derivatives should match to a relative error of at least 1e-5, depending on the magnitude of h. If h is too small, then the quality of your derivative is going to suffer from poor output precision. If h is too large, then quality is going to suffer from the derivative approximation formula.

Definition at line 694 of file QMCSCFJastrow.cpp.

References QMCFlags::calculate_Derivatives, QMCInput::flags, QMCInput::getAIParameters(), QMCInput::getNumberAIParameters(), globalInput, QMCFunctions::Input, QMCFlags::iseed, QMCWalkerData::localEnergy, QMCWalkerData::p3_xxa, QMCInput::printAIParameters(), QMCInput::printAISummary(), Psi, QMCWalkerData::psi, QMCWalkerData::rp_a, and wd.

QMCDouble QMCSCFJastrow::getPsi ( ) [inline, private]

Gets the value of the wavefunction at the last evaluated electronic configuration.

The returned value is not normalized to one.

Returns:: wavefunction value

Definition at line 248 of file QMCSCFJastrow.h.

References Psi.

Referenced by evaluate().

double QMCSCFJastrow::getLocalEnergy ( ) [inline, private]

Gets the local energy at the last evaluated electronic configuration.

E_L &=& -{1}{2}{^2 (D e^{U})}{D e^{U}} + V \ &=&

{1}{2} [{^2 D}{D} +2 ( { D}{D} ) U + U U + ^2 U ] + V

Returns:: local energy

Definition at line 266 of file QMCSCFJastrow.h.

References E_Local.

Referenced by evaluate().

double QMCSCFJastrow::getKineticEnergy ( ) [inline, private]

Gets the kinetic energy at the last evaluated electronic configuration.

Returns:: kinetic energy.

Definition at line 276 of file QMCSCFJastrow.h.

References Laplacian_PsiRatio.

Referenced by evaluate().

double QMCSCFJastrow::getPotentialEnergy ( int whichWalker ) [inline, private]

Gets the potential energy at the last evaluated electronic configuration.

Parameters:

which

indicates which walker

Returns:: potential energy.

Definition at line 286 of file QMCSCFJastrow.h.

References QMCPotential_Energy::getEnergy(), and PE.

Referenced by evaluate().

double QMCSCFJastrow::getEnergyEE ( int whichWalker ) [inline, private]

Definition at line 291 of file QMCSCFJastrow.h.

References QMCPotential_Energy::getEnergyEE(), and PE.

Referenced by evaluate().

double QMCSCFJastrow::getEnergyNE ( int whichWalker ) [inline, private]

Definition at line 296 of file QMCSCFJastrow.h.

References QMCPotential_Energy::getEnergyNE(), and PE.

Referenced by evaluate().

void QMCSCFJastrow::calculate_E_Local ( int whichWalker ) [inline, private]

Calculate the local energy.

must calculate Laplacian_PsiRatio before calling this

Parameters:

which

indicates which walker

Definition at line 306 of file QMCSCFJastrow.h.

References E_Local, QMCPotential_Energy::getEnergy(), Laplacian_PsiRatio, and PE.

Referenced by evaluate().

bool QMCSCFJastrow::isSingular ( int whichWalker ) [private]

Returns true if the last evaluated electronic configuration gives a singular Slater matrix and false otherwise.

Parameters:

walker

indicate which QMCWalker we are interested in

Returns:: true if the Slater matrix is singular and false otherwise

Definition at line 463 of file QMCSCFJastrow.cpp.

References Alpha, Beta, and QMCSlater::isSingular().

Referenced by evaluate().

Member Data Documentation

QMCWalkerData* QMCSCFJastrow::wd [private]

Definition at line 125 of file QMCSCFJastrow.h.

Referenced by calculate_CIDerivatives(), calculate_CorrelatedSampling(), calculate_JastrowDerivatives(), calculate_Modified_Grad_PsiRatio(), calculate_OrbitalDerivatives(), calculate_Psi_quantities(), checkParameterDerivatives(), evaluate(), initialize(), QMCSCFJastrow(), and update_SCF().

Array2D<double>* QMCSCFJastrow::x [private]

Definition at line 126 of file QMCSCFJastrow.h.

Referenced by calculate_CorrelatedSampling(), evaluate(), initialize(), and QMCSCFJastrow().

int QMCSCFJastrow::iWalker [private]

Definition at line 127 of file QMCSCFJastrow.h.

Referenced by calculate_CorrelatedSampling(), calculate_JastrowDerivatives(), calculate_OrbitalDerivatives(), calculate_Psi_quantities(), and evaluate().

QMCSlater QMCSCFJastrow::Alpha [private]

Corresponding to QMCFunction's ability to process several walkers simultaneously, each QMCSlater object is able to do the same in analogous fashion.

Definition at line 134 of file QMCSCFJastrow.h.

Referenced by calculate_CorrelatedSampling(), calculate_OrbitalDerivatives(), calculate_Psi_quantities(), evaluate(), initialize(), isSingular(), and operator=().

QMCSlater QMCSCFJastrow::Beta [private]

Definition at line 134 of file QMCSCFJastrow.h.

Referenced by calculate_CorrelatedSampling(), calculate_OrbitalDerivatives(), calculate_Psi_quantities(), evaluate(), initialize(), isSingular(), and operator=().

QMCJastrow QMCSCFJastrow::Jastrow [private]

Definition at line 135 of file QMCSCFJastrow.h.

Referenced by calculate_CorrelatedSampling(), calculate_JastrowDerivatives(), calculate_Psi_quantities(), evaluate(), initialize(), and operator=().

QMCPotential_Energy QMCSCFJastrow::PE [private]

Definition at line 136 of file QMCSCFJastrow.h.

Referenced by calculate_E_Local(), evaluate(), getEnergyEE(), getEnergyNE(), getPotentialEnergy(), initialize(), and operator=().

QMCNuclearForces QMCSCFJastrow::nf [private]

Definition at line 137 of file QMCSCFJastrow.h.

Referenced by evaluate(), and initialize().

QMCDouble QMCSCFJastrow::Psi [private]

Definition at line 139 of file QMCSCFJastrow.h.

Referenced by calculate_Psi_quantities(), checkParameterDerivatives(), getPsi(), and operator=().

double QMCSCFJastrow::Laplacian_PsiRatio [private]

Definition at line 141 of file QMCSCFJastrow.h.

Referenced by calculate_E_Local(), calculate_Psi_quantities(), getKineticEnergy(), and operator=().

double QMCSCFJastrow::E_Local [private]

Definition at line 143 of file QMCSCFJastrow.h.

Referenced by calculate_E_Local(), getLocalEnergy(), and operator=().

Array1D<double> QMCSCFJastrow::termPR [private]

These next several peices of data are the intermediary data used to calculate psi and the energy.

Since they are likely to be needed by the parameter derivative functions, we need to make them available outside the function that assigns them.

Definition at line 153 of file QMCSCFJastrow.h.

Referenced by calculate_CIDerivatives(), calculate_OrbitalDerivatives(), and update_SCF().

double** QMCSCFJastrow::term_AlphaGrad [private]

Definition at line 154 of file QMCSCFJastrow.h.

Referenced by calculate_CIDerivatives(), calculate_OrbitalDerivatives(), calculate_Psi_quantities(), and update_SCF().

double** QMCSCFJastrow::term_BetaGrad [private]

Definition at line 155 of file QMCSCFJastrow.h.

Referenced by calculate_CIDerivatives(), calculate_OrbitalDerivatives(), calculate_Psi_quantities(), and update_SCF().

Array1D<double>* QMCSCFJastrow::alphaPsi [private]

Definition at line 157 of file QMCSCFJastrow.h.

Referenced by calculate_CorrelatedSampling(), calculate_Psi_quantities(), and update_SCF().

Array3D<double>* QMCSCFJastrow::alphaGrad [private]

Definition at line 158 of file QMCSCFJastrow.h.

Referenced by calculate_CIDerivatives(), calculate_CorrelatedSampling(), calculate_OrbitalDerivatives(), calculate_Psi_quantities(), and update_SCF().

Array1D<double>* QMCSCFJastrow::alphaLaplacian [private]

Definition at line 159 of file QMCSCFJastrow.h.

Referenced by calculate_CorrelatedSampling(), and calculate_Psi_quantities().

Array1D<double>* QMCSCFJastrow::betaPsi [private]

Definition at line 161 of file QMCSCFJastrow.h.

Referenced by calculate_CorrelatedSampling(), calculate_Psi_quantities(), and update_SCF().

Array3D<double>* QMCSCFJastrow::betaGrad [private]

Definition at line 162 of file QMCSCFJastrow.h.

Referenced by calculate_CIDerivatives(), calculate_CorrelatedSampling(), calculate_OrbitalDerivatives(), calculate_Psi_quantities(), and update_SCF().

Array1D<double>* QMCSCFJastrow::betaLaplacian [private]

Definition at line 163 of file QMCSCFJastrow.h.

Referenced by calculate_CorrelatedSampling(), and calculate_Psi_quantities().

Array2D<double>* QMCSCFJastrow::JastrowGrad [private]

Definition at line 165 of file QMCSCFJastrow.h.

QMCInput* QMCFunctions::Input [protected, inherited]

Definition at line 93 of file QMCFunctions.h.

Referenced by calculate_CIDerivatives(), calculate_CorrelatedSampling(), calculate_JastrowDerivatives(), calculate_Modified_Grad_PsiRatio(), calculate_OrbitalDerivatives(), calculate_Psi_quantities(), checkParameterDerivatives(), evaluate(), initialize(), operator=(), QMCHarmonicOscillator::operator=(), QMCFunctions::operator=(), QMCHarmonicOscillator::QMCHarmonicOscillator(), and update_SCF().

int QMCFunctions::nalpha [protected, inherited]

Definition at line 95 of file QMCFunctions.h.

Referenced by calculate_CIDerivatives(), calculate_OrbitalDerivatives(), calculate_Psi_quantities(), evaluate(), initialize(), operator=(), QMCFunctions::operator=(), QMCSCFJastrow(), and update_SCF().

int QMCFunctions::nbeta [protected, inherited]

Definition at line 95 of file QMCFunctions.h.

Referenced by calculate_CIDerivatives(), calculate_OrbitalDerivatives(), calculate_Psi_quantities(), initialize(), operator=(), QMCFunctions::operator=(), QMCSCFJastrow(), and update_SCF().

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


Public Member Functions
	QMCSCFJastrow ()
	Creates a new instance of the class.
	QMCSCFJastrow (QMCInput input, QMCHartreeFock HF)
	Creates a new instance of the class and initializes it with the data controlling the QMC calculation.
	QMCSCFJastrow (QMCInput *input)
	Creates a new instance of the class and initializes it with the data controlling the QMC calculation.
	QMCSCFJastrow (const QMCSCFJastrow &rhs)
	Creates a new instance of the class that is identical to another instance of QMCSCFJastrow.
	~QMCSCFJastrow ()
	Deallocates all memory used by the object.
void	initialize (QMCInput input, QMCHartreeFock HF)
	Initializes the object with the data controlling the QMC calculation.
void	evaluate (Array2D< double > &X, QMCWalkerData &data)
	Evaluates all of the calculated properties at X and places the calculated data into the QMCWalkerData struct provided.
void	evaluate (Array1D< QMCWalkerData * > &walkerData, Array1D< Array2D< double > * > &xData, int num)
void	operator= (const QMCSCFJastrow &rhs)
	Sets two QMCSCFJastrow objects equal.
Protected Attributes
QMCInput *	Input
int	nalpha
int	nbeta
Private Member Functions
void	calculate_Psi_quantities ()
	This function processes the results from a QMCSlater.
void	update_SCF ()
void	calculate_CorrelatedSampling (Array1D< QMCWalkerData * > &walkerData, Array1D< Array2D< double > * > &xData, int num)
	This must be called after calculate_Psi_quantities.
void	calculate_Modified_Grad_PsiRatio ()
	This function continues to process results from a QMCSlater calculation.
void	calculate_JastrowDerivatives (int &ai)
	Calculate the derivative of the energy with respect to parameters in the Jastrow.
void	calculate_CIDerivatives (int &ai)
	Calculate the derivative of the energy with respect to the CI coefficients.
void	calculate_OrbitalDerivatives (int &ai)
	Calculate the derivative of the energy with respect to parameters in the orbitals.
void	checkParameterDerivatives ()
	Call this function to print out the parameter derivatives and then exit.
QMCDouble	getPsi ()
	Gets the value of the wavefunction at the last evaluated electronic configuration.
double	getLocalEnergy ()
	Gets the local energy at the last evaluated electronic configuration.
double	getKineticEnergy ()
	Gets the kinetic energy at the last evaluated electronic configuration.
double	getPotentialEnergy (int whichWalker)
	Gets the potential energy at the last evaluated electronic configuration.
double	getEnergyEE (int whichWalker)
double	getEnergyNE (int whichWalker)
void	calculate_E_Local (int whichWalker)
	Calculate the local energy.
bool	isSingular (int whichWalker)
	Returns true if the last evaluated electronic configuration gives a singular Slater matrix and false otherwise.
Private Attributes
QMCWalkerData *	wd
Array2D< double > *	x
int	iWalker
QMCSlater	Alpha
	Corresponding to QMCFunction's ability to process several walkers simultaneously, each QMCSlater object is able to do the same in analogous fashion.
QMCSlater	Beta
QMCJastrow	Jastrow
QMCPotential_Energy	PE
QMCNuclearForces	nf
QMCDouble	Psi
double	Laplacian_PsiRatio
double	E_Local
Array1D< double >	termPR
	These next several peices of data are the intermediary data used to calculate psi and the energy.
double **	term_AlphaGrad
double **	term_BetaGrad
Array1D< double > *	alphaPsi
Array3D< double > *	alphaGrad
Array1D< double > *	alphaLaplacian
Array1D< double > *	betaPsi
Array3D< double > *	betaGrad
Array1D< double > *	betaLaplacian
Array2D< double > *	JastrowGrad