ergo
RadialSchemeLMG Struct Reference

#include <grid_atomic.h>

Inheritance diagram for RadialSchemeLMG:
RadialScheme

Public Member Functions

 RadialSchemeLMG (const GridGenMolInfo &ggmi_)
virtual void init (int myNumber, int charge, real threshold)
 Initializes the LMG radial grid generator for given atom charge and acceptable error threshold.
virtual void generate (real *r, real *w)
 Generates grid point positions and associated weights using LMG method.
virtual ~RadialSchemeLMG ()
- Public Member Functions inherited from RadialScheme
 RadialScheme (const char *n)
int size () const
virtual ~RadialScheme ()

Private Attributes

const GridGenMolInfoggmi
int * nucorb
real(* aa )[2]
int maxL
real rl
real grdc
real h
real eph

Additional Inherited Members

- Public Attributes inherited from RadialScheme
const char * name
int gridSize

Constructor & Destructor Documentation

RadialSchemeLMG::RadialSchemeLMG ( const GridGenMolInfo ggmi_)
explicit
RadialSchemeLMG::~RadialSchemeLMG ( )
virtual

References aa, and nucorb.

Member Function Documentation

void RadialSchemeLMG::generate ( real radposn,
real radwght 
)
virtual

Generates grid point positions and associated weights using LMG method.

Implements RadialScheme.

References eph, grdc, RadialScheme::gridSize, h, and rl.

void RadialSchemeLMG::init ( int  myNumber,
int  charge,
real  thrl 
)
virtual

Initializes the LMG radial grid generator for given atom charge and acceptable error threshold.

Implements RadialScheme.

References aa, diserr(), eph, grdc, RadialScheme::gridSize, h, maxL, nucorb, outerr(), and rl.

Member Data Documentation

real(* RadialSchemeLMG::aa)[2]
private
real RadialSchemeLMG::eph
private

Referenced by generate(), and init().

const GridGenMolInfo& RadialSchemeLMG::ggmi
private

Referenced by RadialSchemeLMG().

real RadialSchemeLMG::grdc
private

Referenced by generate(), and init().

real RadialSchemeLMG::h
private

Referenced by generate(), and init().

int RadialSchemeLMG::maxL
private

Referenced by init(), and RadialSchemeLMG().

int* RadialSchemeLMG::nucorb
private
real RadialSchemeLMG::rl
private

Referenced by generate(), and init().


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