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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. More...
 
virtual void generate (real *r, real *w)
 Generates grid point positions and associated weights using LMG method. More...
 
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::RadialSchemeLMG ( const GridGenMolInfo ggmi_)
explicit

◆ ~RadialSchemeLMG()

RadialSchemeLMG::~RadialSchemeLMG ( )
virtual

References aa, free(), and nucorb.

Member Function Documentation

◆ generate()

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.

◆ init()

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(), rl, template_blas_exp(), and template_blas_log().

Member Data Documentation

◆ aa

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

◆ eph

real RadialSchemeLMG::eph
private

Referenced by generate(), and init().

◆ ggmi

const GridGenMolInfo& RadialSchemeLMG::ggmi
private

Referenced by RadialSchemeLMG().

◆ grdc

real RadialSchemeLMG::grdc
private

Referenced by generate(), and init().

◆ h

real RadialSchemeLMG::h
private

Referenced by generate(), and init().

◆ maxL

int RadialSchemeLMG::maxL
private

Referenced by init(), and RadialSchemeLMG().

◆ nucorb

int* RadialSchemeLMG::nucorb
private

◆ rl

real RadialSchemeLMG::rl
private

Referenced by generate(), and init().


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