QMCPotential_Energy Class Reference

The potential energy of the system. More...

#include <QMCPotential_Energy.h>

List of all members.

Public Member Functions

QMCPotential_Energy ()

Creates an instance of the class.

void initialize (QMCInput *input, QMCHartreeFock *HF)

Initialize the object.

double evaluatePsuedoPotential (Array2D< double > &R, int elec, int nuc)

If psuedopotentials are used, call this function to evaluate it.

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

Evaluates the potential energy for the given electronic configuration.

double getEnergy (int which)

Gets the potential energy of the last configuration evaluated.

double getEnergyNE (int which)

Gets the nuc-elec potential energy of the last config evaluated.

double getEnergyEE (int which)

Gets the elec-elec potential energy of the last config evaluated.

void operator= (const QMCPotential_Energy &rhs)

Sets two QMCPotential_Energy objects equal.

Private Member Functions

void calc_P_nn ()

void calc_P_en (Array2D< double > &R)

void calc_P_ee (Array2D< double > &R)

Private Attributes

QMCInput * Input

QMCHartreeFock * HartreeFock

QMCWalkerData * wd

QMCWavefunction * WF

QMCMolecule * MOL

Array1D< double > Energy_total

Array1D< double > Energy_ne

Array1D< double > Energy_ee

Array1D< Array2D< Array1D
< double > > > angularGrids

Array1D< double > integrand

Array2D< qmcfloat > * coeffs

Array2D< double > X

Array2D< double > D

Array2D< double > ciDet

Array1D< Array2D< double > > Dc_inv

QMCElectronNucleusCusp ElectronNucleusCuspA

QMCElectronNucleusCusp ElectronNucleusCuspB

double P_nn

double P_en

double P_ee

Detailed Description

The potential energy of the system.

Definition at line 32 of file QMCPotential_Energy.h.

Constructor & Destructor Documentation

QMCPotential_Energy::QMCPotential_Energy ( )

Creates an instance of the class.

Definition at line 22 of file QMCPotential_Energy.cpp.

Member Function Documentation

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

Initialize the object.

Parameters:

input

data input to control the calculation

Definition at line 45 of file QMCPotential_Energy.cpp.

References Array1D< T >::allocate(), QMCBasisFunction::angularGrid(), angularGrids, QMCMolecule::Atom_Positions, QMCInput::BF, calc_P_nn(), coeffs, Array2D< T >::dim1(), ElectronNucleusCuspA, ElectronNucleusCuspB, Energy_ee, Energy_ne, Energy_total, QMCElectronNucleusCusp::fitReplacementOrbitals(), QMCInput::flags, QMCWavefunction::getCoeff(), QMCMolecule::getGrid(), globalInput, HartreeFock, QMCElectronNucleusCusp::initialize(), Input, MOL, QMCInput::Molecule, QMCFlags::replace_electron_nucleus_cusps, QMCMolecule::usesPsuedo, QMCFlags::walkers_per_pass, wd, QMCInput::WF, and WF.

Referenced by QMCSCFJastrow::initialize().

double QMCPotential_Energy::evaluatePsuedoPotential	(	Array2D< double > &	R,
		int	elec,
		int	nuc
	)

If psuedopotentials are used, call this function to evaluate it.

Parameters:

	R	the list of electron positions
	elec	the electron for which the ecp is evaluated
	nuc	the nucleus with the ecp

Definition at line 79 of file QMCPotential_Energy.cpp.

References Array1D< T >::allocate(), Array2D< T >::allocate(), angularGrids, QMCBasisFunction::basisFunctionsOnGrid(), QMCInput::BF, QMCWavefunction::CI_coeffs, ciDet, D, Dc_inv, QMCWalkerData::Dc_invA, QMCWalkerData::Dc_invB, QMCWalkerData::DcA, QMCWalkerData::DcB, Array2D< T >::dim1(), ElectronNucleusCuspA, ElectronNucleusCuspB, QMCMolecule::evaluatePotential(), QMCInput::flags, Array2D< T >::gemm(), QMCWavefunction::getCoeff(), QMCWavefunction::getDataForCI(), QMCMolecule::getGrid(), QMCWavefunction::getNumberBasisFunctions(), QMCWavefunction::getNumberDeterminants(), QMCWavefunction::getNumberElectrons(), QMCWavefunction::getNumberOrbitals(), globalInput, QMCMolecule::gridLegendre, QMCMolecule::gridWeights, integrand, QMCThreeBodyJastrow::jastrowOnGrid(), QMCJastrowElectronNuclear::jastrowOnGrid(), QMCJastrowElectronElectron::jastrowOnGrid(), QMCInput::JP, MOL, QMCFlags::psuedo_cutoff, QMCFlags::replace_electron_nucleus_cusps, QMCElectronNucleusCusp::replaceCusps(), QMCWalkerData::riA, QMCFlags::use_three_body_jastrow, QMCMolecule::Vlocal, QMCMolecule::Vnonlocal, wd, QMCInput::WF, WF, X, and QMCMolecule::Zeff.

Referenced by calc_P_en().

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

Evaluates the potential energy for the given electronic configuration.

Parameters:

X

dimensional configuration of electrons represented by a $N \times 3$ matrix

Definition at line 219 of file QMCPotential_Energy.cpp.

References calc_P_ee(), calc_P_en(), Energy_ee, Energy_ne, Energy_total, P_ee, P_en, P_nn, and wd.

Referenced by QMCSCFJastrow::evaluate().

double QMCPotential_Energy::getEnergy ( int which )

Gets the potential energy of the last configuration evaluated.

Definition at line 307 of file QMCPotential_Energy.cpp.

References Energy_total.

Referenced by QMCSCFJastrow::calculate_E_Local(), and QMCSCFJastrow::getPotentialEnergy().

double QMCPotential_Energy::getEnergyNE ( int which )

Gets the nuc-elec potential energy of the last config evaluated.

Definition at line 312 of file QMCPotential_Energy.cpp.

References Energy_ne.

Referenced by QMCSCFJastrow::getEnergyNE().

double QMCPotential_Energy::getEnergyEE ( int which )

Gets the elec-elec potential energy of the last config evaluated.

Definition at line 317 of file QMCPotential_Energy.cpp.

References Energy_ee.

Referenced by QMCSCFJastrow::getEnergyEE().

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

Sets two QMCPotential_Energy objects equal.

Parameters:

rhs

object to set this object equal to

Definition at line 25 of file QMCPotential_Energy.cpp.

References ElectronNucleusCuspA, ElectronNucleusCuspB, Energy_ee, Energy_ne, Energy_total, HartreeFock, Input, MOL, P_ee, P_en, P_nn, wd, and WF.

void QMCPotential_Energy::calc_P_nn ( ) [private]

Definition at line 257 of file QMCPotential_Energy.cpp.

References QMCMolecule::Atom_Positions, Array2D< T >::dim1(), MOL, P_nn, MathFunctions::rij(), and QMCMolecule::Zeff.

Referenced by initialize().

void QMCPotential_Energy::calc_P_en ( Array2D< double > & R ) [private]

Definition at line 238 of file QMCPotential_Energy.cpp.

References QMCMolecule::Atom_Positions, Array2D< T >::dim1(), evaluatePsuedoPotential(), MOL, P_en, QMCWalkerData::riA, QMCMolecule::usesPsuedo, wd, and QMCMolecule::Zeff.

Referenced by evaluate().

void QMCPotential_Energy::calc_P_ee ( Array2D< double > & R ) [private]

Definition at line 281 of file QMCPotential_Energy.cpp.

References Array2D< T >::dim1(), QMCInput::flags, QMCHartreeFock::GetVEff(), globalInput, HartreeFock, P_ee, QMCWalkerData::rij, QMCFlags::use_hf_potential, and wd.

Referenced by evaluate().

Member Data Documentation

QMCInput* QMCPotential_Energy::Input [private]

Definition at line 90 of file QMCPotential_Energy.h.

Referenced by initialize(), and operator=().

QMCHartreeFock* QMCPotential_Energy::HartreeFock [private]

Definition at line 91 of file QMCPotential_Energy.h.

Referenced by calc_P_ee(), initialize(), and operator=().

QMCWalkerData* QMCPotential_Energy::wd [private]

Definition at line 92 of file QMCPotential_Energy.h.

Referenced by calc_P_ee(), calc_P_en(), evaluate(), evaluatePsuedoPotential(), initialize(), and operator=().

QMCWavefunction* QMCPotential_Energy::WF [private]

Definition at line 93 of file QMCPotential_Energy.h.

Referenced by evaluatePsuedoPotential(), initialize(), and operator=().

QMCMolecule* QMCPotential_Energy::MOL [private]

Definition at line 94 of file QMCPotential_Energy.h.

Referenced by calc_P_en(), calc_P_nn(), evaluatePsuedoPotential(), initialize(), and operator=().

Array1D<double> QMCPotential_Energy::Energy_total [private]

Definition at line 96 of file QMCPotential_Energy.h.

Referenced by evaluate(), getEnergy(), initialize(), and operator=().

Array1D<double> QMCPotential_Energy::Energy_ne [private]

Definition at line 97 of file QMCPotential_Energy.h.

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

Array1D<double> QMCPotential_Energy::Energy_ee [private]

Definition at line 98 of file QMCPotential_Energy.h.

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

Array1D< Array2D< Array1D<double> > > QMCPotential_Energy::angularGrids [private]

Definition at line 101 of file QMCPotential_Energy.h.

Referenced by evaluatePsuedoPotential(), and initialize().

Array1D<double> QMCPotential_Energy::integrand [private]

Definition at line 102 of file QMCPotential_Energy.h.

Referenced by evaluatePsuedoPotential().

Array2D<qmcfloat>* QMCPotential_Energy::coeffs [private]

Definition at line 103 of file QMCPotential_Energy.h.

Referenced by initialize().

Array2D<double> QMCPotential_Energy::X [private]

Definition at line 104 of file QMCPotential_Energy.h.

Referenced by evaluatePsuedoPotential().

Array2D<double> QMCPotential_Energy::D [private]

Definition at line 105 of file QMCPotential_Energy.h.

Referenced by evaluatePsuedoPotential().

Array2D<double> QMCPotential_Energy::ciDet [private]

Definition at line 106 of file QMCPotential_Energy.h.

Referenced by evaluatePsuedoPotential().

Array1D< Array2D<double> > QMCPotential_Energy::Dc_inv [private]

Definition at line 107 of file QMCPotential_Energy.h.

Referenced by evaluatePsuedoPotential().

QMCElectronNucleusCusp QMCPotential_Energy::ElectronNucleusCuspA [private]

Definition at line 108 of file QMCPotential_Energy.h.

Referenced by evaluatePsuedoPotential(), initialize(), and operator=().

QMCElectronNucleusCusp QMCPotential_Energy::ElectronNucleusCuspB [private]

Definition at line 109 of file QMCPotential_Energy.h.

Referenced by evaluatePsuedoPotential(), initialize(), and operator=().

double QMCPotential_Energy::P_nn [private]

Definition at line 111 of file QMCPotential_Energy.h.

Referenced by calc_P_nn(), evaluate(), and operator=().

double QMCPotential_Energy::P_en [private]

Definition at line 112 of file QMCPotential_Energy.h.

Referenced by calc_P_en(), evaluate(), and operator=().

double QMCPotential_Energy::P_ee [private]

Definition at line 113 of file QMCPotential_Energy.h.

Referenced by calc_P_ee(), evaluate(), and operator=().

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


Public Member Functions
	QMCPotential_Energy ()
	Creates an instance of the class.
void	initialize (QMCInput input, QMCHartreeFock HF)
	Initialize the object.
double	evaluatePsuedoPotential (Array2D< double > &R, int elec, int nuc)
	If psuedopotentials are used, call this function to evaluate it.
void	evaluate (Array1D< Array2D< double > * > &X, Array1D< QMCWalkerData * > &walkerData, int num)
	Evaluates the potential energy for the given electronic configuration.
double	getEnergy (int which)
	Gets the potential energy of the last configuration evaluated.
double	getEnergyNE (int which)
	Gets the nuc-elec potential energy of the last config evaluated.
double	getEnergyEE (int which)
	Gets the elec-elec potential energy of the last config evaluated.
void	operator= (const QMCPotential_Energy &rhs)
	Sets two QMCPotential_Energy objects equal.
Private Member Functions
void	calc_P_nn ()
void	calc_P_en (Array2D< double > &R)
void	calc_P_ee (Array2D< double > &R)
Private Attributes
QMCInput *	Input
QMCHartreeFock *	HartreeFock
QMCWalkerData *	wd
QMCWavefunction *	WF
QMCMolecule *	MOL
Array1D< double >	Energy_total
Array1D< double >	Energy_ne
Array1D< double >	Energy_ee
Array1D< Array2D< Array1D < double > > >	angularGrids
Array1D< double >	integrand
Array2D< qmcfloat > *	coeffs
Array2D< double >	X
Array2D< double >	D
Array2D< double >	ciDet
Array1D< Array2D< double > >	Dc_inv
QMCElectronNucleusCusp	ElectronNucleusCuspA
QMCElectronNucleusCusp	ElectronNucleusCuspB
double	P_nn
double	P_en
double	P_ee