ActiveBfShells Class Reference

A class that is able to quickly determine the active shells that overlap with given box in space. More...

Public Member Functions
	ActiveBfShells (const GridGenMolInfo &ggmi_)
int	getMaxShells () const
	~ActiveBfShells ()
void	setForBox (const Box &b, int *nBlocks, int(*shlBlocks)[2]) const
	the start and stop+1 indexes. More...

Static Public Member Functions
static int	getNoOfShells (int nBlocks, int(*shlBlocks)[2])

Private Attributes
const GridGenMolInfo &	ggmi
real *	rShell2

Detailed Description

A class that is able to quickly determine the active shells that overlap with given box in space.

Constructor & Destructor Documentation

ActiveBfShells::ActiveBfShells ( const GridGenMolInfo &  ggmi_ )

inlineexplicit

References ggmi, rShell2, and GridGenMolInfo::setShellRadii().

ActiveBfShells::~ActiveBfShells ( )

inline

References rShell2.

Member Function Documentation

int ActiveBfShells::getMaxShells ( ) const

inline

References ggmi, and GridGenMolInfo::noOfShells.

Referenced by Stream::saveThread(), and Stream::saveToFile().

static int ActiveBfShells::getNoOfShells ( int  nBlocks, int(*)  shlBlocks[2]  )

inlinestatic

void ActiveBfShells::setForBox	(	const Box &	b,
		int *	nBlocks,
		int(*)	shlBlocks[2]
	)		const

the start and stop+1 indexes.

References GridGenMolInfo::getBlocks(), Box::getMaxDim(), ggmi, Box::hi, Box::lo, rShell2, and Box::size().

Referenced by Stream::saveAtomGridInBox().

Member Data Documentation

const GridGenMolInfo& ActiveBfShells::ggmi

private

Referenced by ActiveBfShells(), getMaxShells(), and setForBox().

real* ActiveBfShells::rShell2

private

Referenced by ActiveBfShells(), setForBox(), and ~ActiveBfShells().

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

• source/dft/grid_stream.cc