Grid::Angular Namespace Reference

Functions
int	ngrid_delley (int &lmax)
	Number of Delley's grid points for a certain order of accuracy.
int	delley (int &lmax, double *grid, double *weight)
	Delley's quadrature grid and weights.
int	delley (int &lmax, std::vector< double > &grid, std::vector< double > &weight)

Function Documentation

delley() [1/2]

int Grid::Angular::delley	(	int &	lmax,
		double *	grid,
		double *	weight
	)

Delley's quadrature grid and weights.

This function retrieves the minimum Delley's grid with an accuray of order "lmax". On exit, lmax is set to the order of this grid, and the coordinates & weights are returned in "grid" & "weight".

Coordinates are stored in the following order:

 x0, y0, z0, x1, y1, z1, x2, y2, z2, ...

"grid" and "weight" must be pre-allocated to hold 3*ngrid(lmax) and ngrid(lmax) elements, respectively. The function will return 0 if successful, or -1 if the requested order cannot be fulfilled.

Reference: Delley, B. (1996). High order integration schemes on the unit sphere. Journal of computational chemistry, 17(9), 1152-1155.

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delley() [2/2]

int Grid::Angular::delley	(	int &	lmax,
		std::vector< double > &	grid,
		std::vector< double > &	weight
	)

ngrid_delley()

int Grid::Angular::ngrid_delley

(

int &

lmax

)

Number of Delley's grid points for a certain order of accuracy.

This function finds the minimum Delley's grid with an accuracy of order "lmax". On exit, lmax is set to the order of this grid, and its corresponding number of grid points is returned. If no such grid is available, lmax is left unchanged and the function will return -1.

For example, if lmax = 20 on input, the function will return 194 and lmax will be set to 23.

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