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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.
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 GridGenMolInfo & ggmi
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

References aa, ggmi, maxL, nucorb, and RadialScheme::RadialScheme().

◆ ~RadialSchemeLMG()

RadialSchemeLMG::~RadialSchemeLMG ( )
virtual

References aa, and nucorb.

Member Function Documentation

◆ generate()

void RadialSchemeLMG::generate ( real * r,
real * w )
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 threshold )
virtual

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

Implements RadialScheme.

References aa, charge, 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

Referenced by init(), RadialSchemeLMG(), and ~RadialSchemeLMG().

◆ 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

Referenced by init(), RadialSchemeLMG(), and ~RadialSchemeLMG().

◆ rl

real RadialSchemeLMG::rl
private

Referenced by generate(), and init().

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