ActiveBfShells Class Reference

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

List of all members.

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.
Static Public Member Functions
static int	getNoOfShells (int nBlocks, int(*shlBlocks)[2])
Private Attributes
const GridGenMolInfo &	ggmi
real *	rShell2

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Detailed Description

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

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Constructor & Destructor Documentation

ActiveBfShells::ActiveBfShells

(

const GridGenMolInfo &

ggmi_

)

[inline, explicit]

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

ActiveBfShells::~ActiveBfShells

(

)

[inline]

References rShell2.

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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]
	)			[inline, static]

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().

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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