QMCPsiPotential Class Reference

#include <QMCPsiPotential.h>

List of all members.

Public Member Functions
	QMCPsiPotential ()
virtual	~QMCPsiPotential ()
Static Public Member Functions
static void	Initialize (QMCInput *s_qmc_input)
static double	GetPoten (int orbital, int spin, double x, double y, double z)
Static Private Member Functions
static double	NormGaussian (int l, int m, int n, double exponent)
static double	OverlapVGaussians (int l1, int m1, int n1, double exponent1, double x1, double y1, double z1, int l2, int m2, int n2, double exponent2, double x2, double y2, double z2, double xnuc, double ynuc, double znuc)
static double	DFactorial (int n)
static double	intpow (double x, int n)
static void	binomial_f (int l, int m, double a, double b, double *f)
static void	g_function (int suml, double *f, double ig, double p, double *g)
static int	CountGaussians ()
static int	AllocateOrbitals ()
static void	LoadOrbitals (int numgaussians)
static void	UseWavefunction (int wfnum, int spin)
Static Private Attributes
static QMCInput *	qmc_input
static QMCBasisFunction *	qmc_basis
static JTS_ORBITAL	orbital

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Detailed Description

Definition at line 23 of file QMCPsiPotential.h.

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Constructor & Destructor Documentation

QMCPsiPotential::QMCPsiPotential

(

)

Definition at line 11 of file QMCPsiPotential.cpp.

QMCPsiPotential::~QMCPsiPotential

(

)

[virtual]

Definition at line 15 of file QMCPsiPotential.cpp.

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Member Function Documentation

double QMCPsiPotential::NormGaussian	(	int	l,
		int	m,
		int	n,
		double	exponent
	)			[static, private]

Definition at line 166 of file QMCPsiPotential.cpp.

References DFactorial().

double QMCPsiPotential::OverlapVGaussians	(	int	l1,
		int	m1,
		int	n1,
		double	exponent1,
		double	x1,
		double	y1,
		double	z1,
		int	l2,
		int	m2,
		int	n2,
		double	exponent2,
		double	x2,
		double	y2,
		double	z2,
		double	xnuc,
		double	ynuc,
		double	znuc
	)			[static, private]

Definition at line 171 of file QMCPsiPotential.cpp.

References binomial_f(), MathFunctions::F_gamma(), and g_function().

Referenced by GetPoten().

double QMCPsiPotential::DFactorial

(

int

n

)

[static, private]

Definition at line 231 of file QMCPsiPotential.cpp.

Referenced by NormGaussian().

double QMCPsiPotential::intpow	(	double	x,
		int	n
	)			[static, private]

Definition at line 244 of file QMCPsiPotential.cpp.

void QMCPsiPotential::binomial_f	(	int	l,
		int	m,
		double	a,
		double	b,
		double *	f
	)			[static, private]

Definition at line 254 of file QMCPsiPotential.cpp.

Referenced by OverlapVGaussians().

void QMCPsiPotential::g_function	(	int	suml,
		double *	f,
		double	ig,
		double	p,
		double *	g
	)			[static, private]

Definition at line 412 of file QMCPsiPotential.cpp.

Referenced by OverlapVGaussians().

int QMCPsiPotential::CountGaussians

(

)

[static, private]

Definition at line 26 of file QMCPsiPotential.cpp.

References QMCBasisFunction::BFCoeffs, Array1D< T >::dim1(), and qmc_basis.

Referenced by AllocateOrbitals().

int QMCPsiPotential::AllocateOrbitals

(

)

[static, private]

Definition at line 35 of file QMCPsiPotential.cpp.

References JTS_ORBITAL::coeff, JTS_ORBITAL::coeff0, CountGaussians(), JTS_ORBITAL::exponent, JTS_ORBITAL::l, JTS_ORBITAL::m, JTS_ORBITAL::n, orbital, JTS_ORBITAL::x, JTS_ORBITAL::y, and JTS_ORBITAL::z.

Referenced by Initialize().

void QMCPsiPotential::LoadOrbitals

(

int

numgaussians

)

[static, private]

Definition at line 53 of file QMCPsiPotential.cpp.

References QMCMolecule::Atom_Positions, QMCBasisFunction::BFCoeffs, JTS_ORBITAL::coeff0, Array1D< T >::dim1(), JTS_ORBITAL::exponent, JTS_ORBITAL::l, JTS_ORBITAL::m, QMCInput::Molecule, JTS_ORBITAL::n, JTS_ORBITAL::numgaussians, orbital, qmc_basis, qmc_input, JTS_ORBITAL::x, JTS_ORBITAL::y, and JTS_ORBITAL::z.

Referenced by Initialize().

void QMCPsiPotential::UseWavefunction	(	int	wfnum,
		int	spin
	)			[static, private]

Definition at line 83 of file QMCPsiPotential.cpp.

References QMCBasisFunction::BFCoeffs, JTS_ORBITAL::coeff, JTS_ORBITAL::coeff0, Array1D< T >::dim1(), orbital, QMCWavefunction::OrbitalCoeffs, qmc_basis, qmc_input, and QMCInput::WF.

Referenced by GetPoten().

void QMCPsiPotential::Initialize

(

QMCInput *

s_qmc_input

)

[static]

Definition at line 19 of file QMCPsiPotential.cpp.

References AllocateOrbitals(), QMCInput::BF, LoadOrbitals(), qmc_basis, and qmc_input.

Referenced by QMCHartreeFock::Initialize().

double QMCPsiPotential::GetPoten	(	int	orbital,
		int	spin,
		double	x,
		double	y,
		double	z
	)			[static]

Definition at line 127 of file QMCPsiPotential.cpp.

References JTS_ORBITAL::coeff, JTS_ORBITAL::exponent, JTS_ORBITAL::l, JTS_ORBITAL::m, JTS_ORBITAL::n, JTS_ORBITAL::numgaussians, orbital, OverlapVGaussians(), UseWavefunction(), JTS_ORBITAL::x, JTS_ORBITAL::y, and JTS_ORBITAL::z.

Referenced by QMCHartreeFock::GetVEff().

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Member Data Documentation

QMCInput * QMCPsiPotential::qmc_input [static, private]

Definition at line 26 of file QMCPsiPotential.h.

Referenced by Initialize(), LoadOrbitals(), and UseWavefunction().

QMCBasisFunction * QMCPsiPotential::qmc_basis [static, private]

Definition at line 27 of file QMCPsiPotential.h.

Referenced by CountGaussians(), Initialize(), LoadOrbitals(), and UseWavefunction().

JTS_ORBITAL QMCPsiPotential::orbital [static, private]

Definition at line 28 of file QMCPsiPotential.h.

Referenced by AllocateOrbitals(), GetPoten(), LoadOrbitals(), and UseWavefunction().

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

• QMCPsiPotential.h
• QMCPsiPotential.cpp