QMCThreeBodyJastrow Class Reference

This class calculates the value of the three body part of the Jastrow function and its first two derivatives. More...

#include <QMCThreeBodyJastrow.h>

List of all members.

Public Member Functions

 QMCThreeBodyJastrow ()
 ~QMCThreeBodyJastrow ()
void initialize (QMCInput *input)
 Initializes the class with the data controlling the calculation.
void evaluate (QMCJastrowParameters &JP, QMCWalkerData *wData, Array2D< double > &X)
 Evaluates the three body Jastrow function and its derivatives at X using a given set of QMCJastrowParameters.
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.
double jastrowOnGrid (QMCJastrowParameters &JP, int E, Array2D< double > &R, Array2D< double > &grid, Array1D< double > &integrand)
 When calculating the overlap integral for psuedopotentials, we need to evaluate the ratio of the Jastrow at each grid point to the Jastrow at its original position.

Protected Attributes

QMCWalkerData * wd
Array1D< double > p_a
Array1D< Array2D< double > > p2_xa
Array1D< double > p3_xxa
Array1D
< QMCThreeBodyCorrelationFunctionParameters > * 		EupEdnNuclear
Array1D
< QMCThreeBodyCorrelationFunctionParameters > * 		EupEupNuclear
Array1D
< QMCThreeBodyCorrelationFunctionParameters > * 		EdnEdnNuclear

Private Member Functions

void packageDerivatives ()
void updateOne (QMCJastrowParameters &JP, Array2D< double > &X)
void updateAll (QMCJastrowParameters &JP, Array2D< double > &X)
void collectForPair (int Electron1, int Electron2, int Nuclei, QMCThreeBodyCorrelationFunctionParameters *paramset)

Detailed Description

This class calculates the value of the three body 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. This class contains functions describing correlations between a nucleus and two electrons.

Definition at line 47 of file QMCThreeBodyJastrow.h.

Constructor & Destructor Documentation

QMCThreeBodyJastrow::QMCThreeBodyJastrow (  ) 

Definition at line 16 of file QMCThreeBodyJastrow.cpp.

QMCThreeBodyJastrow::~QMCThreeBodyJastrow (  ) 

Definition at line 20 of file QMCThreeBodyJastrow.cpp.

Member Function Documentation

void QMCThreeBodyJastrow::initialize ( QMCInput *  input  ) 

Initializes the class with the data controlling the calculation.

Parameters:
input input data for the calculation

Definition at line 24 of file QMCThreeBodyJastrow.cpp.

Referenced by QMCJastrow::initialize().

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

Evaluates the three body Jastrow function and its derivatives at X using a given set of QMCJastrowParameters.

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

Definition at line 43 of file QMCThreeBodyJastrow.cpp.

References updateAll(), updateOne(), wd, and QMCWalkerData::whichE.

Referenced by QMCJastrow::evaluate().

double QMCThreeBodyJastrow::get_p_a_ln ( int  ai  ) 

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

Definition at line 38 of file QMCThreeBodyJastrow.cpp.

References p_a.

Referenced by QMCJastrow::evaluate().

Array2D< double > * QMCThreeBodyJastrow::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 33 of file QMCThreeBodyJastrow.cpp.

References p2_xa.

Referenced by QMCJastrow::evaluate().

double QMCThreeBodyJastrow::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 28 of file QMCThreeBodyJastrow.cpp.

References p3_xxa.

Referenced by QMCJastrow::evaluate().

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

When calculating the overlap integral for psuedopotentials, we need to evaluate the ratio of the Jastrow at each grid point to the Jastrow at its original position.

Parameters:
E is the index of the electron being moved to the different grid points
R the array of all electron positions
grid the grid points for electron E
integrand the value of the Jastrow at each of the grid points
Returns:
the Jastrow at the original position (the denominator)

Definition at line 190 of file QMCThreeBodyJastrow.cpp.

References QMCMolecule::Atom_Labels, QMCMolecule::Atom_Positions, Array2D< T >::dim1(), Array1D< T >::dim1(), EdnEdnNuclear, EupEdnNuclear, EupEupNuclear, QMCJastrowParameters::getElectronDownElectronDownNuclearParameters(), QMCJastrowParameters::getElectronUpElectronDownNuclearParameters(), QMCJastrowParameters::getElectronUpElectronUpNuclearParameters(), QMCThreeBodyCorrelationFunction::getFunctionValue(), QMCJastrowParameters::getNucleiTypes(), QMCMolecule::getNumberAtoms(), QMCWavefunction::getNumberElectrons(), globalInput, QMCInput::Molecule, MathFunctions::rij(), and QMCInput::WF.

Referenced by QMCPotential_Energy::evaluatePsuedoPotential().

void QMCThreeBodyJastrow::packageDerivatives (  )  [private]

Definition at line 468 of file QMCThreeBodyJastrow.cpp.

References Array1D< T >::allocate(), QMCFlags::calculate_Derivatives, Array1D< T >::dim1(), EdnEdnNuclear, EupEdnNuclear, EupEupNuclear, QMCInput::flags, QMCWavefunction::getNumberElectrons(), QMCJastrowParameters::getNumberNEdnEdnParameters(), QMCJastrowParameters::getNumberNEupEdnParameters(), QMCJastrowParameters::getNumberNEupEupParameters(), globalInput, QMCInput::JP, QMCFlags::link_NEE_Jastrows, QMCFlags::optimize_NEE_Jastrows, p2_xa, p3_xxa, p_a, QMCThreeBodyCorrelationFunctionParameters::totalDerivativesAccumulate(), QMCThreeBodyCorrelationFunctionParameters::totalDerivativesToFree(), and QMCInput::WF.

Referenced by updateAll().

void QMCThreeBodyJastrow::updateOne ( QMCJastrowParameters &  JP,
Array2D< double > &  X 
) [private]

Definition at line 54 of file QMCThreeBodyJastrow.cpp.

References QMCMolecule::Atom_Labels, collectForPair(), Array1D< T >::deallocate(), Array1D< T >::dim1(), Array2D< T >::dim1(), EdnEdnNuclear, EupEdnNuclear, EupEupNuclear, QMCJastrowParameters::getElectronDownElectronDownNuclearParameters(), QMCJastrowParameters::getElectronUpElectronDownNuclearParameters(), QMCJastrowParameters::getElectronUpElectronUpNuclearParameters(), QMCJastrowParameters::getNucleiTypes(), QMCMolecule::getNumberAtoms(), QMCWavefunction::getNumberElectrons(), globalInput, QMCInput::Molecule, QMCWalkerData::riA, QMCWalkerData::riA_uvec, QMCWalkerData::U, QMCWalkerData::U_x, QMCWalkerData::U_xx, QMCWalkerData::UijA, QMCWalkerData::UijA_x1, QMCWalkerData::UijA_x2, QMCWalkerData::UijA_xx, wd, QMCInput::WF, and QMCWalkerData::whichE.

Referenced by evaluate().

void QMCThreeBodyJastrow::updateAll ( QMCJastrowParameters &  JP,
Array2D< double > &  X 
) [private]

Definition at line 289 of file QMCThreeBodyJastrow.cpp.

References QMCMolecule::Atom_Labels, collectForPair(), Array1D< T >::deallocate(), Array1D< T >::dim1(), Array2D< T >::dim1(), EdnEdnNuclear, EupEdnNuclear, EupEupNuclear, QMCJastrowParameters::getElectronDownElectronDownNuclearParameters(), QMCJastrowParameters::getElectronUpElectronDownNuclearParameters(), QMCJastrowParameters::getElectronUpElectronUpNuclearParameters(), QMCJastrowParameters::getNucleiTypes(), QMCMolecule::getNumberAtoms(), QMCWavefunction::getNumberElectrons(), globalInput, QMCInput::Molecule, packageDerivatives(), QMCWalkerData::riA, QMCWalkerData::riA_uvec, QMCWalkerData::U, QMCWalkerData::U_x, QMCWalkerData::U_xx, QMCWalkerData::UijA, QMCWalkerData::UijA_x1, QMCWalkerData::UijA_x2, QMCWalkerData::UijA_xx, wd, and QMCInput::WF.

Referenced by evaluate().

void QMCThreeBodyJastrow::collectForPair ( int  Electron1,
int  Electron2,
int  Nuclei,
QMCThreeBodyCorrelationFunctionParameters *  paramset 
) [inline, private]

Definition at line 405 of file QMCThreeBodyJastrow.cpp.

References QMCFlags::calculate_Derivatives, QMCThreeBodyCorrelationFunction::evaluate(), QMCInput::flags, QMCThreeBodyCorrelationFunction::get_p2_xa(), QMCThreeBodyCorrelationFunction::get_p3_xxa(), QMCThreeBodyCorrelationFunction::get_p_a(), QMCThreeBodyCorrelationFunction::getElectron1Gradient(), QMCThreeBodyCorrelationFunction::getElectron2Gradient(), QMCThreeBodyCorrelationFunction::getFunctionValue(), QMCThreeBodyCorrelationFunction::getLaplacianValue(), QMCThreeBodyCorrelationFunctionParameters::getNumberOfTotalParameters(), QMCThreeBodyCorrelationFunctionParameters::getThreeBodyCorrelationFunction(), globalInput, IeeeMath::isNaN(), QMCThreeBodyCorrelationFunctionParameters::isUsed(), QMCFlags::optimize_NEE_Jastrows, QMCThreeBodyCorrelationFunction::print(), QMCThreeBodyCorrelationFunctionParameters::pt2_xa, QMCThreeBodyCorrelationFunctionParameters::pt3_xxa, QMCThreeBodyCorrelationFunctionParameters::pt_a, QMCWalkerData::riA, QMCWalkerData::riA_uvec, QMCWalkerData::rij, QMCWalkerData::rij_uvec, QMCThreeBodyCorrelationFunction::setElectron(), QMCWalkerData::UijA, QMCWalkerData::UijA_x1, QMCWalkerData::UijA_x2, QMCWalkerData::UijA_xx, and wd.

Referenced by updateAll(), and updateOne().

Member Data Documentation

QMCWalkerData* QMCThreeBodyJastrow::wd [protected]

Definition at line 108 of file QMCThreeBodyJastrow.h.

Referenced by collectForPair(), evaluate(), updateAll(), and updateOne().

Array1D<double> QMCThreeBodyJastrow::p_a [protected]

Definition at line 110 of file QMCThreeBodyJastrow.h.

Referenced by get_p_a_ln(), and packageDerivatives().

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

Definition at line 111 of file QMCThreeBodyJastrow.h.

Referenced by get_p2_xa_ln(), and packageDerivatives().

Array1D<double> QMCThreeBodyJastrow::p3_xxa [protected]

Definition at line 112 of file QMCThreeBodyJastrow.h.

Referenced by get_p3_xxa_ln(), and packageDerivatives().

Array1D<QMCThreeBodyCorrelationFunctionParameters>* QMCThreeBodyJastrow::EupEdnNuclear [protected]

Definition at line 114 of file QMCThreeBodyJastrow.h.

Referenced by jastrowOnGrid(), packageDerivatives(), updateAll(), and updateOne().

Array1D<QMCThreeBodyCorrelationFunctionParameters>* QMCThreeBodyJastrow::EupEupNuclear [protected]

Definition at line 115 of file QMCThreeBodyJastrow.h.

Referenced by jastrowOnGrid(), packageDerivatives(), updateAll(), and updateOne().

Array1D<QMCThreeBodyCorrelationFunctionParameters>* QMCThreeBodyJastrow::EdnEdnNuclear [protected]

Definition at line 116 of file QMCThreeBodyJastrow.h.

Referenced by jastrowOnGrid(), packageDerivatives(), updateAll(), and updateOne().

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