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 QMCInputqmc_input
static QMCBasisFunctionqmc_basis
static JTS_ORBITAL orbital

Detailed Description

Definition at line 23 of file QMCPsiPotential.h.

Constructor & Destructor Documentation

QMCPsiPotential::QMCPsiPotential (  ) 

Definition at line 11 of file QMCPsiPotential.cpp.

QMCPsiPotential::~QMCPsiPotential (  )  [virtual]

Definition at line 15 of file QMCPsiPotential.cpp.

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]

void QMCPsiPotential::LoadOrbitals ( int  numgaussians  )  [static, private]

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

void QMCPsiPotential::Initialize ( QMCInput s_qmc_input  )  [static]

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

Member Data Documentation

QMCInput * QMCPsiPotential::qmc_input [static, private]

Definition at line 26 of file QMCPsiPotential.h.

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

Definition at line 27 of file QMCPsiPotential.h.

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

Definition at line 28 of file QMCPsiPotential.h.

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

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

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