GridGenMolInfo Class Reference

GridGenMolInfo is an abstract class providing information about the molecule so that the grid generator can fetch atom positions and charges, and shell extents. More...

#include <grid_interface.h>

Inheritance diagram for GridGenMolInfo:

List of all members.

Public Member Functions
	GridGenMolInfo (int a, int b, int s)
virtual void	getAtom (int icent, int *cnt, real(*coor)[3], int *charge, int *mult) const =0
virtual void	setShellRadii (real *shellRadii) const =0
virtual void	getBlocks (const real *center, real cellsz, const real *rshell, int *nblcnt, int(*iblcks)[2]) const =0
virtual void	getExps (int *maxl, int **nucbas, real(**aa)[2]) const =0
virtual	~GridGenMolInfo ()
Public Attributes
int	noOfAtoms
int	noOfBasisFuncs
int	noOfShells

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Detailed Description

GridGenMolInfo is an abstract class providing information about the molecule so that the grid generator can fetch atom positions and charges, and shell extents.

We prefer to provide virtual functions than just store data in order to reduce storage and need no destructor. This abstract interface also allows to share the code between different programs.

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Constructor & Destructor Documentation

GridGenMolInfo::GridGenMolInfo	(	int	a,
		int	b,
		int	s
	)			[inline]

virtual GridGenMolInfo::~GridGenMolInfo

(

)

[inline, virtual]

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Member Function Documentation

virtual void GridGenMolInfo::getAtom	(	int	icent,
		int *	cnt,
		real *	coor[3],
		int *	charge,
		int *	mult
	)			const [pure virtual]

Implemented in ErgoMolInfo, MyMolInfo, and MyMolInfo.

virtual void GridGenMolInfo::getBlocks	(	const real *	center,
		real	cellsz,
		const real *	rshell,
		int *	nblcnt,
		int *	iblcks[2]
	)			const [pure virtual]

Implemented in ErgoMolInfo, MyMolInfo, and MyMolInfo.

virtual void GridGenMolInfo::getExps	(	int *	maxl,
		int **	nucbas,
		real **	aa[2]
	)			const [pure virtual]

Implemented in ErgoMolInfo, MyMolInfo, and MyMolInfo.

virtual void GridGenMolInfo::setShellRadii

(

real *

shellRadii

)

const [pure virtual]

Implemented in ErgoMolInfo, MyMolInfo, and MyMolInfo.

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Member Data Documentation

int GridGenMolInfo::noOfAtoms

int GridGenMolInfo::noOfBasisFuncs

int GridGenMolInfo::noOfShells

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

• source/dft/grid_interface.h

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