Atom Class Reference

Inheritance diagram for Atom:

Collaboration diagram for Atom:

Public Member Functions
virtual AtomType	Type ()=0
virtual void	UpdateVHXC ()=0
virtual void	CalcEnergies (double &kinetic, double &potential, double &hartree, double &HXC)=0
virtual void	Solve ()=0
virtual void	Write (IOSectionClass &out)=0
virtual void	Read (IOSectionClass &in)=0
virtual void	SetGrid (std::shared_ptr< Grid > &newGrid)=0
Grid *	GetGrid ()
double	NumElecs ()
virtual void	SetBarePot (Potential *pot)=0

Public Attributes
Array< RadialWF, 1 >	RadialWFs

Protected Attributes
std::shared_ptr< Grid >	grid

Detailed Description

Definition at line 30 of file AtomBase.h.

Member Function Documentation

CalcEnergies()

virtual void CalcEnergies ( double &  kinetic, double &  potential, double &  hartree, double &  HXC  )

pure virtual

Implemented in DFTAtom.

GetGrid()

Grid* GetGrid ( )

inline

Definition at line 44 of file AtomBase.h.

References grid.

{ return grid.get(); }

NumElecs()

double NumElecs ( )

inline

Definition at line 49 of file AtomBase.h.

References RadialWFs, and Array< T, D, ALLOC >::size().

{
  double num = 0.0;
  for (int i = 0; i < RadialWFs.size(); i++)
    num += RadialWFs(i).Occupancy;
  return num;
}

Read()

virtual void Read ( IOSectionClass &  in )

pure virtual

Implemented in DFTAtom.

SetBarePot()

virtual void SetBarePot ( Potential *  pot )

pure virtual

Implemented in DFTAtom.

SetGrid()

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

pure virtual

Implemented in DFTAtom.

Solve()

virtual void Solve ( )

pure virtual

Implemented in DFTAtom.

Type()

virtual AtomType Type ( )

pure virtual

Implemented in DFTAtom.

UpdateVHXC()

virtual void UpdateVHXC ( )

pure virtual

Implemented in DFTAtom.

Write()

virtual void Write ( IOSectionClass &  out )

pure virtual

Implemented in DFTAtom.

Member Data Documentation

grid

std::shared_ptr<Grid> grid

protected

Definition at line 33 of file AtomBase.h.

Referenced by GetGrid().

RadialWFs

Array<RadialWF, 1> RadialWFs

Definition at line 36 of file AtomBase.h.

Referenced by NumElecs().

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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/AtomBase.h