AtomicGrid Class Reference

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

Constructor & Destructor Documentation

AtomicGrid() [1/3]

AtomicGrid::AtomicGrid ( const AtomicGrid & a )

inline

AtomicGrid() [2/3]

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

inline

AtomicGrid() [3/3]

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

inline

Member Function Documentation

charge()

int AtomicGrid::charge ( ) const

inline

References RadialGrid::getCharge(), and rGrid.

getPointCount()

unsigned AtomicGrid::getPointCount ( ) const

inline

References RadialGrid::getPointCount(), and rGrid.

Referenced by Stream::addAtom().

getRadialGrid()

const RadialGrid & AtomicGrid::getRadialGrid ( ) const

inline

References rGrid.

Referenced by Stream::saveAtomGridInBox().

radius()

real AtomicGrid::radius ( ) const

inline

Returns "radius" of an atomic grid.

It stretches really bit longer than the last grid point.

References RadialGrid::getRadius(), and rGrid.

Referenced by Stream::saveAtomsRecursively().

Member Data Documentation

center

Vector3D AtomicGrid::center

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

rGrid

const RadialGrid* AtomicGrid::rGrid

private

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

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

• source/dft/grid_stream.cc