RadialWF Class Reference

Collaboration diagram for RadialWF:

Public Member Functions
double	NormDeriv (double r, double u)
Vec2	PseudoDerivs (double r, Vec2 &u_and_du)
Vec2	NormalDerivs (double r, Vec2 &u_and_du)
Vec2	ScalarRelDerivs (double r, Vec2 &u_and_du)
int	CountNodes ()
void	IntegrateOut ()
double	PartialNorm ()
double	LogDerivative ()
void	Solve (double tolerance=1.0e-8)
void	Normalize ()
void	SetGrid (std::shared_ptr< Grid > &newgrid)
void	SetPotential (Potential *newPot)
Potential *	GetPotential ()
void	Write (IOSectionClass &out)
void	Read (IOSectionClass &in)

Public Attributes
std::shared_ptr< Grid >	grid
CubicSplineCommon	u
CubicSplineCommon	dudr
int	n
int	l
int	CoreNodes
double	Energy
double	Occupancy
double	Weight
std::string	Label

Private Member Functions
int	TurningIndex ()
double	IntegrateInOut (int &tindex)
void	OriginBC (double r0, double &u0, double &du0)
void	InfinityBC (double rend, double &uend, double &duend)

Private Attributes
Array< Vec2, 1 >	uduVec
Array< double, 1 >	normVec
Potential *	pot

Detailed Description

Definition at line 24 of file RadialWF.h.

Member Function Documentation

CountNodes()

int CountNodes

(

)

GetPotential()

Potential* GetPotential

(

)

InfinityBC()

void InfinityBC ( double  rend, double &  uend, double &  duend  )

private

IntegrateInOut()

double IntegrateInOut ( int &  tindex )

private

IntegrateOut()

void IntegrateOut

(

)

LogDerivative()

double LogDerivative

(

)

NormalDerivs()

Vec2 NormalDerivs ( double  r, Vec2 &  u_and_du  )

inline

Definition at line 140 of file RadialWF.h.

References Energy, l, pot, and Potential::V().

Referenced by RegularDerivs::operator()().

{
  Vec2 derivs;
  double V  = pot->V(l, r);
  derivs[0] = u_and_du[1];
  derivs[1] = ((double)(l * (l + 1)) / (r * r) + 2.0 * (V - Energy)) * u_and_du[0];
  return derivs;
}

Normalize()

void Normalize

(

)

NormDeriv()

double NormDeriv ( double  r, double  u  )

inline

Definition at line 120 of file RadialWF.h.

References u.

Referenced by NormalizeDeriv::operator()().

{
  double uval = u(r);
  return (uval * uval);
}

OriginBC()

void OriginBC ( double  r0, double &  u0, double &  du0  )

private

PartialNorm()

double PartialNorm

(

)

PseudoDerivs()

Vec2 PseudoDerivs ( double  r, Vec2 &  u_and_du  )

inline

Definition at line 126 of file RadialWF.h.

References Potential::A(), qmcplusplus::Units::distance::A, B(), Potential::B(), Potential::dAdr(), Energy, l, pot, and Potential::V().

Referenced by PHDerivs::operator()().

{
  Vec2 derivs;
  derivs[0]   = u_and_du[1];
  double A    = pot->A(r);
  double B    = pot->B(r);
  double V    = pot->V(l, r);
  double dAdr = pot->dAdr(r);
  derivs[1]   = 1.0 / A *
      (-dAdr * u_and_du[1] + (dAdr / r + (double)(l * (l + 1)) * B / (r * r) + 2.0 * (V - Energy)) * u_and_du[0]);
  return derivs;
}

Read()

void Read

(

IOSectionClass &

in

)

ScalarRelDerivs()

Vec2 ScalarRelDerivs ( double  r, Vec2 &  u_and_du  )

inline

Definition at line 150 of file RadialWF.h.

References Potential::dVdr(), Energy, l, pot, and Potential::V().

Referenced by NonPHDerivs::operator()().

{
  const double alpha = 1.0 / 137.036;
  const double kappa = -1.0;

  Vec2 derivs;
  derivs[0]   = u_and_du[1];
  double V    = pot->V(l, r);
  double dVdr = pot->dVdr(r);
  double M    = 1.0 - alpha * alpha * 0.5 * (V - Energy);

  derivs[1] = ((double)(l * (l + 1)) / (r * r) + 2.0 * M * (V - Energy)) * u_and_du[0] -
      0.5 * alpha * alpha / M * dVdr * (u_and_du[1] + u_and_du[0] * kappa / r);

  return derivs;
}

SetGrid()

void SetGrid

(

std::shared_ptr< Grid > &

newgrid

)

SetPotential()

void SetPotential

(

Potential *

newPot

)

Solve()

void Solve

(

double

tolerance = 1.0e-8

)

TurningIndex()

int TurningIndex ( )

private

Write()

void Write

(

IOSectionClass &

out

)

Member Data Documentation

CoreNodes

int CoreNodes

Definition at line 38 of file RadialWF.h.

dudr

CubicSplineCommon dudr

Definition at line 37 of file RadialWF.h.

Energy

double Energy

Definition at line 39 of file RadialWF.h.

Referenced by NormalDerivs(), PseudoDerivs(), and ScalarRelDerivs().

grid

std::shared_ptr<Grid> grid

Definition at line 36 of file RadialWF.h.

l

int l

Definition at line 38 of file RadialWF.h.

Referenced by NormalDerivs(), PseudoDerivs(), and ScalarRelDerivs().

Label

std::string Label

Definition at line 40 of file RadialWF.h.

n

int n

Definition at line 38 of file RadialWF.h.

normVec

Array<double, 1> normVec

private

Definition at line 32 of file RadialWF.h.

Occupancy

double Occupancy

Definition at line 39 of file RadialWF.h.

pot

Potential* pot

private

Definition at line 33 of file RadialWF.h.

Referenced by NormalDerivs(), PseudoDerivs(), and ScalarRelDerivs().

u

CubicSplineCommon u

Definition at line 37 of file RadialWF.h.

Referenced by NormDeriv().

uduVec

Array<Vec2, 1> uduVec

private

Definition at line 31 of file RadialWF.h.

Weight

double Weight

Definition at line 39 of file RadialWF.h.

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCTools/ppconvert/src/common/RadialWF.h