ErgoMolInfo Class Reference

Ergo specific implementation of molecule-grid interface. More...

#include <dft_common.h>

Inheritance diagram for ErgoMolInfo:

Public Member Functions
	ErgoMolInfo (const BasisInfoStruct &bis_, const Molecule &mol)
	Ther standard constructor.
virtual	~ErgoMolInfo ()
virtual void	getAtom (int icent, int cnt, real(coor)[3], int charge, int mult) const
	Return atom data.
virtual void	setShellRadii (real *shellRadii) const
virtual void	getBlocks (const real center, real cellsz, const real rshell, int nblcnt, int(iblcks)[2]) const
	same as ergo_get_shlblocks, except it should scale NlogN.
void	getBlocks1 (const real center, real cellsz, const real rshell, int nblcnt, int(iblcks)[2]) const
	get blocks of active SHELLS in cube of CELLSZ size centered at CENTER.
virtual void	getExps (int maxl, int nucbas, real(*aa)[2]) const
	ergo_get_exps() generates a list of exponents for every center as in mol_info table: number of gaussians at given center (nucorb), and their smallest and largest exponent in aaa.
Public Attributes
ShellTree *	shellTree
Private Attributes
const BasisInfoStruct &	bis
const Molecule &	molecule

Detailed Description

Ergo specific implementation of molecule-grid interface.

Constructor & Destructor Documentation

ErgoMolInfo::ErgoMolInfo	(	const BasisInfoStruct &	bis_,
		const Molecule &	mol
	)

Ther standard constructor.

References bis, BasisInfoStruct::noOfShells, setShellRadii(), and shellTree.

ErgoMolInfo::~ErgoMolInfo ( ) [virtual]

References shellTree.

Member Function Documentation

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

Return atom data.

Implements GridGenMolInfo.

References Atom::charge, Atom::coords, Molecule::getAtom(), and molecule.

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

same as ergo_get_shlblocks, except it should scale NlogN.

rshell is not used - we store this information in the tree.

Implements GridGenMolInfo.

References GET_BLOCKS_FUDGE_FACTOR, getBlocks1(), ShellTree::getOverlappingWith(), GridGenMolInfo::noOfShells, and shellTree.

void ErgoMolInfo::getBlocks1	(	const real *	center,
		real	cellsz,
		const real *	rshell,
		int *	nblcnt,
		int(*)	iblcks[2]
	)			const

get blocks of active SHELLS in cube of CELLSZ size centered at CENTER.

RSHELL - precomputed shell extents. NBLCNT (output) - number of active blocks IBLCKS (output) - pairs of (startindex, stopindex)

This algorithm scales quadratically.

References bis, ShellSpecStruct::centerCoords, BasisInfoStruct::noOfShells, BasisInfoStruct::shellList, and template_blas_sqrt().

Referenced by getBlocks().

void ErgoMolInfo::getExps	(	int *	maxl,
		int **	bascnt,
		real(**)	aa[2]
	)			const `[virtual]`

ergo_get_exps() generates a list of exponents for every center as in mol_info table: number of gaussians at given center (nucorb), and their smallest and largest exponent in aaa.

Parameters:

	maxl	max L quantum number - the leading dimension.
	bascnt	[noOfAtoms][maxl] - no of funcs at center and given angular momentum.
	aa	[noOfAtoms][maxl][2] min/max exponent.

Implements GridGenMolInfo.

References bis, ShellSpecStruct::centerCoords, Atom::coords, ShellSpecStruct::exponentList, Molecule::getAtom(), Molecule::getNoOfAtoms(), molecule, GridGenMolInfo::noOfAtoms, ShellSpecStruct::noOfContr, BasisInfoStruct::noOfShells, BasisInfoStruct::shellList, and ShellSpecStruct::shellType.