RadialSchemeLMG Struct Reference

#include <grid_atomic.h>

Inheritance diagram for RadialSchemeLMG:

List of all members.

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 ()
Private Attributes
const GridGenMolInfo &	ggmi
int *	nucorb
real(*	aa )[2]
int	maxL
real	rl
real	grdc
real	h
real	eph

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Constructor & Destructor Documentation

RadialSchemeLMG::RadialSchemeLMG

(

const GridGenMolInfo &

ggmi_

)

[explicit]

References ggmi, GridGenMolInfo::getExps(), maxL, nucorb, and aa.

RadialSchemeLMG::~RadialSchemeLMG

(

)

[virtual]

References nucorb, and aa.

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Member Function Documentation

void RadialSchemeLMG::generate	(	real *	radposn,
		real *	radwght
	)		[virtual]

Generates grid point positions and associated weights using LMG method.

Implements RadialScheme.

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

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

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Member Data Documentation

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

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

real RadialSchemeLMG::eph [private]

Referenced by init(), and generate().

const GridGenMolInfo& RadialSchemeLMG::ggmi [private]

Referenced by RadialSchemeLMG().

real RadialSchemeLMG::grdc [private]

Referenced by init(), and generate().

real RadialSchemeLMG::h [private]

Referenced by init(), and generate().

int RadialSchemeLMG::maxL [private]

Referenced by RadialSchemeLMG(), and init().

int* RadialSchemeLMG::nucorb [private]

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

real RadialSchemeLMG::rl [private]

Referenced by init(), and generate().

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

• source/dft/grid_atomic.h
• source/dft/grid_atomic.cc