DFTAtom Class Reference

Inheritance diagram for DFTAtom:

Collaboration diagram for DFTAtom:

Public Member Functions
AtomType	Type () override
void	UpdateVHXC () override
	This function calculates the charge density, hartree and exchange potentials and places them in pot. More...
void	CalcEnergies (double &kinetic, double &potential, double &hartree, double &XC) override
void	Solve () override
void	SolveInit ()
double	SolveIter ()
void	Write (IOSectionClass &out) override
void	Read (IOSectionClass &in) override
void	SetGrid (std::shared_ptr< Grid > &newGrid) override
void	SetBarePot (Potential *pot) override
double	rho (double r)
double	Hartree1 (double r, double sum)
double	Hartree2 (double r, double sum)
Public Member Functions inherited from Atom
Grid *	GetGrid ()
double	NumElecs ()

Public Attributes
ScreenedPot	V
double	NewMix
Public Attributes inherited from Atom
Array< RadialWF, 1 >	RadialWFs

Private Member Functions
void	UpdateChargeDensity ()
void	UpdateHartree ()
void	UpdateExCorr ()

Private Attributes
CubicSplineCommon	ChargeDensity
CubicSplineCommon	Hartree
CubicSplineCommon	ExCorr
Array< double, 1 >	temp
Array< double, 1 >	temp2
Potential *	BarePot
Array< double, 1 >	OldEnergies

Additional Inherited Members
Protected Attributes inherited from Atom
std::shared_ptr< Grid >	grid

Detailed Description

Definition at line 21 of file DFTAtom.h.

Member Function Documentation

CalcEnergies()

void CalcEnergies ( double &  kinetic, double &  potential, double &  hartree, double &  XC  )

inlineoverridevirtual

Implements Atom.

Definition at line 42 of file DFTAtom.h.

  {
    assert(0 && "unimplemented");
  }

Hartree1()

double Hartree1 ( double  r, double  sum  )

inline

Definition at line 60 of file DFTAtom.h.

References ChargeDensity, and rho().

{
  double rho = ChargeDensity(r);
  return (rho * r * r);
}

Hartree2()

double Hartree2 ( double  r, double  sum  )

inline

Definition at line 66 of file DFTAtom.h.

References ChargeDensity, and rho().

{
  double rho = ChargeDensity(r);
  return (rho * r);
}

Read()

void Read ( IOSectionClass &  in )

overridevirtual

Implements Atom.

rho()

double rho ( double  r )

inline

Definition at line 54 of file DFTAtom.h.

References ChargeDensity.

Referenced by Hartree1(), and Hartree2().

{ return ChargeDensity(r); }

SetBarePot()

void SetBarePot ( Potential *  pot )

overridevirtual

Implements Atom.

SetGrid()

void SetGrid ( std::shared_ptr< Grid > &  newGrid )

overridevirtual

Implements Atom.

Solve()

void Solve ( )

overridevirtual

Implements Atom.

SolveInit()

void SolveInit

(

)

SolveIter()

double SolveIter

(

)

Type()

AtomType Type ( )

overridevirtual

Implements Atom.

UpdateChargeDensity()

void UpdateChargeDensity ( )

private

UpdateExCorr()

void UpdateExCorr ( )

private

UpdateHartree()

void UpdateHartree ( )

private

UpdateVHXC()

void UpdateVHXC ( )

overridevirtual

This function calculates the charge density, hartree and exchange potentials and places them in pot.

Implements Atom.

Write()

void Write ( IOSectionClass &  out )

overridevirtual

Implements Atom.

Member Data Documentation

BarePot

Potential* BarePot

private

Definition at line 31 of file DFTAtom.h.

ChargeDensity

CubicSplineCommon ChargeDensity

private

Definition at line 24 of file DFTAtom.h.

Referenced by Hartree1(), Hartree2(), and rho().

ExCorr

CubicSplineCommon ExCorr

private

Definition at line 26 of file DFTAtom.h.

Hartree

CubicSplineCommon Hartree

private

Definition at line 25 of file DFTAtom.h.

NewMix

double NewMix

Definition at line 36 of file DFTAtom.h.

OldEnergies

Array<double, 1> OldEnergies

private

Definition at line 32 of file DFTAtom.h.

temp

Array<double, 1> temp

private

Definition at line 30 of file DFTAtom.h.

temp2

Array<double, 1> temp2

private

Definition at line 30 of file DFTAtom.h.

V

ScreenedPot V

Definition at line 35 of file DFTAtom.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/DFTAtom.h