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

RadialSchemeLMG::~RadialSchemeLMG

(

)

[virtual]

References aa, free(), and nucorb.

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

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Member Data Documentation

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

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

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]

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

real RadialSchemeLMG::rl [private]

Referenced by generate(), and init().

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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