Grid::Partition Namespace Reference

Enumerations
enum class	Type { Becke , Stratmann }

Functions
double	w_becke (int nR0, const double *drR, const double *dRR, int nR, const int *iR, int c)
	Becke's partition weight.
double	s_becke (double mu)
double	w_stratmann (int nR0, const double *drR, const double *dRR, const double *drR_thr, int nR, int *iR, int c)
	Becke's partition weight with Stratmann's scheme.
double	s_stratmann (double mu)

Variables
const double	stratmann_a = 0.64

Enumeration Type Documentation

Type

enum class Grid::Partition::Type

strong

Enumerator
Becke
Stratmann

Function Documentation

s_becke()

double Grid::Partition::s_becke

(

double

mu

)

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s_stratmann()

double Grid::Partition::s_stratmann

(

double

mu

)

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w_becke()

double Grid::Partition::w_becke	(	int	nR0,
		const double *	drR,
		const double *	dRR,
		int	nR,
		const int *	iR,
		int	c
	)

Becke's partition weight.

This function computes the normalized Becke's partition weight for a grid point associated with a selected set of centers, given the grid point's distance to centers and inter-center distance.

Parameters

nR0	Total number of centers given by drR & dRR.
drR	Distance between the grid point and centers.
dRR	Distance between centers. dRR[I*nR0 + J] is the distance between center I and J.
nR	Number of centers involved in the weight calculation. nR <= nR0. Length of iR.
iR	Indices of centers involved. Each element is a distinctive index in [0, nR0).
c	iR[c] is the index of the center whom this grid point belongs to.

Reference: Becke, A. D. (1988). A multicenter numerical integration scheme for polyatomic molecules. The Journal of chemical physics, 88(4), 2547-2553.

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w_stratmann()

double Grid::Partition::w_stratmann	(	int	nR0,
		const double *	drR,
		const double *	dRR,
		const double *	drR_thr,
		int	nR,
		int *	iR,
		int	c
	)

Becke's partition weight with Stratmann's scheme.

This function is similar to w_becke, but the cell function adopts the one proposed by Stratmann et al, which enables some screening.

See also

w_becke

Parameters

drR_thr

Radius of exclusive zone of each center.

Reference: Stratmann, R. E., Scuseria, G. E., & Frisch, M. J. (1996). Achieving linear scaling in exchange-correlation density functional quadratures. Chemical physics letters, 257(3-4), 213-223.

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Variable Documentation

stratmann_a

const double Grid::Partition::stratmann_a = 0.64