AtomicGrid Class Reference

List of all members.

Public Member Functions
const RadialGrid &	getRadialGrid () const
real	radius () const
	Returns "radius" of an atomic grid.
int	charge () const
unsigned	getPointCount () const
	AtomicGrid (const AtomicGrid &a)
	AtomicGrid (const real c[3], const RadialGrid *rg)
	AtomicGrid (const Atom &atom, const RadialGrid *rg)
Public Attributes
Vector3D	center
Private Attributes
const RadialGrid *	rGrid

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Constructor & Destructor Documentation

AtomicGrid::AtomicGrid

(

const AtomicGrid &

a

)

[inline]

AtomicGrid::AtomicGrid	(	const real	c[3],
		const RadialGrid *	rg
	)		[inline]

AtomicGrid::AtomicGrid	(	const Atom &	atom,
		const RadialGrid *	rg
	)		[inline]

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Member Function Documentation

int AtomicGrid::charge

(

)

const [inline]

References rGrid, and RadialGrid::getCharge().

unsigned AtomicGrid::getPointCount

(

)

const [inline]

References rGrid, and RadialGrid::getPointCount().

Referenced by Stream::addAtom().

const RadialGrid& AtomicGrid::getRadialGrid

(

)

const [inline]

References rGrid.

Referenced by Stream::saveAtomGridInBox().

real AtomicGrid::radius

(

)

const [inline]

Returns "radius" of an atomic grid.

It stretches really bit longer than the last grid point.

References rGrid, and RadialGrid::getRadius().

Referenced by Stream::saveAtomsRecursively().

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Member Data Documentation

Vector3D AtomicGrid::center

Referenced by Stream::saveAtomGridInBox(), and Stream::saveAtomsRecursively().

const RadialGrid* AtomicGrid::rGrid [private]

Referenced by getRadialGrid(), radius(), charge(), and getPointCount().

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The documentation for this class was generated from the following file:

• source/dft/grid_stream.cc