QMCHartreeFock Class Reference

#include <QMCHartreeFock.h>

List of all members.

Public Member Functions
	QMCHartreeFock ()
virtual	~QMCHartreeFock ()
void	Initialize (QMCInput *IN)
void	AddElectron (int elec, double weight, double x, double y, double z)
void	IncrementSample ()
double	GetVEff (int elec, double x, double y, double z)
Private Attributes
QMCPsiPotential	PsiPotential
Static Private Attributes
static int	numalphas
static int	numbetas
static int	numelecs
static int	sample
static int	maxsamples
static int	numsamples
static Array2D< double >	elec_x
static Array2D< double >	elec_y
static Array2D< double >	elec_z
static Array2D< double >	elec_weight

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Detailed Description

Definition at line 10 of file QMCHartreeFock.h.

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Constructor & Destructor Documentation

QMCHartreeFock::QMCHartreeFock

(

)

Definition at line 25 of file QMCHartreeFock.cpp.

QMCHartreeFock::~QMCHartreeFock

(

)

[virtual]

Definition at line 29 of file QMCHartreeFock.cpp.

References Array2D< T >::deallocate(), elec_weight, elec_x, elec_y, and elec_z.

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Member Function Documentation

void QMCHartreeFock::Initialize

(

QMCInput *

IN

)

Definition at line 37 of file QMCHartreeFock.cpp.

References Array2D< T >::allocate(), elec_weight, elec_x, elec_y, elec_z, QMCInput::flags, QMCWavefunction::getNumberElectrons(), QMCFlags::hf_num_average, QMCPsiPotential::Initialize(), maxsamples, numalphas, numbetas, numelecs, numsamples, PsiPotential, sample, and QMCInput::WF.

Referenced by QMCRun::initialize().

void QMCHartreeFock::AddElectron	(	int	elec,
		double	weight,
		double	x,
		double	y,
		double	z
	)

Definition at line 55 of file QMCHartreeFock.cpp.

References elec_weight, elec_x, elec_y, elec_z, and sample.

Referenced by QMCRun::updateHFPotential().

void QMCHartreeFock::IncrementSample

(

)

Definition at line 65 of file QMCHartreeFock.cpp.

References maxsamples, numsamples, and sample.

Referenced by QMCRun::updateHFPotential().

double QMCHartreeFock::GetVEff	(	int	elec,
		double	x,
		double	y,
		double	z
	)

Definition at line 74 of file QMCHartreeFock.cpp.

References elec_weight, elec_x, elec_y, elec_z, QMCPsiPotential::GetPoten(), numalphas, numelecs, numsamples, and PsiPotential.

Referenced by QMCPotential_Energy::calc_P_ee().

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Member Data Documentation

int QMCHartreeFock::numalphas [static, private]

Definition at line 15 of file QMCHartreeFock.h.

Referenced by GetVEff(), and Initialize().

int QMCHartreeFock::numbetas [static, private]

Definition at line 15 of file QMCHartreeFock.h.

Referenced by Initialize().

int QMCHartreeFock::numelecs [static, private]

Definition at line 15 of file QMCHartreeFock.h.

Referenced by GetVEff(), and Initialize().

int QMCHartreeFock::sample [static, private]

Definition at line 16 of file QMCHartreeFock.h.

Referenced by AddElectron(), IncrementSample(), and Initialize().

int QMCHartreeFock::maxsamples [static, private]

Definition at line 16 of file QMCHartreeFock.h.

Referenced by IncrementSample(), and Initialize().

int QMCHartreeFock::numsamples [static, private]

Definition at line 16 of file QMCHartreeFock.h.

Referenced by GetVEff(), IncrementSample(), and Initialize().

Array2D< double > QMCHartreeFock::elec_x [static, private]

Definition at line 19 of file QMCHartreeFock.h.

Referenced by AddElectron(), GetVEff(), Initialize(), and ~QMCHartreeFock().

Array2D< double > QMCHartreeFock::elec_y [static, private]

Definition at line 19 of file QMCHartreeFock.h.

Referenced by AddElectron(), GetVEff(), Initialize(), and ~QMCHartreeFock().

Array2D< double > QMCHartreeFock::elec_z [static, private]

Definition at line 19 of file QMCHartreeFock.h.

Referenced by AddElectron(), GetVEff(), Initialize(), and ~QMCHartreeFock().

Array2D< double > QMCHartreeFock::elec_weight [static, private]

Definition at line 19 of file QMCHartreeFock.h.

Referenced by AddElectron(), GetVEff(), Initialize(), and ~QMCHartreeFock().

QMCPsiPotential QMCHartreeFock::PsiPotential [private]

Definition at line 21 of file QMCHartreeFock.h.

Referenced by GetVEff(), and Initialize().

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

• QMCHartreeFock.h
• QMCHartreeFock.cpp