lebedev Module Reference

Generation of the spherical Lebedev grids. All Lebedev grids were generated with a precision of at least 33 digits (Mathematica). Thus the Lebedev abscissas and weights are accurate to 32 digits (quadruple precision). More...

Functions/Subroutines
integer function, public	get_number_of_lebedev_grid (l, n)
	Get the number of the Lebedev grid, which has the requested angular momentum quantnum number l or size n. More...
subroutine, public	deallocate_lebedev_grids ()
	... More...
subroutine, public	init_lebedev_grids ()
	Load the coordinates and weights of the nonredundant Lebedev grid points. More...

Variables
type(oh_grid), dimension(nlg), target, public	lebedev_grid = oh_grid()

Detailed Description

Generation of the spherical Lebedev grids. All Lebedev grids were generated with a precision of at least 33 digits (Mathematica). Thus the Lebedev abscissas and weights are accurate to 32 digits (quadruple precision).

Version

1.0

Literature

• V. I. Lebedev, Zh. Vychisl. Mat. Mat. Fiz. 15, 48 (1975)
• V. I. Lebedev, Zh. Vychisl. Mat. Mat. Fiz. 16, 293 (1976)
• V. I. Lebedev, Sibirsk Mat. Zh. 18, 132 (1977)
• V. I. Lebedev and A. L. Skorokhodov, Russ. Acad. Sci. Dokl. Math. 45, 587 (1992)
• V. I. Lebedev, Russ. Acad. Sci. Dokl. Math. 50, 283 (1995)

Notes

Implemented Lebedev grids: No. l n(nonred.) n(total) 1 3 1 6 2 5 2 14 3 7 3 26 4 9 3 38 5 11 4 50 6 15 5 86 7 17 6 110 8 19 7 146 9 23 9 194 10 29 12 302 11 35 16 434 12 41 20 590 13 47 25 770 14 53 30 974

Variables:

• lebedev_grid: Lebedev grids. l: Angular momentum quantum number l. n: Number of grid points. w: Grid point weights. r: Abscissas (grid point coordinates)
• max_np : Maximum number of nonredundant grid points.
• na1 : Number of point for subsystem A1.
• na2 : Number of point for subsystem A2.
• na3 : Number of point for subsystem A3.
• nb : Number of point for subsystem B.
• nc : Number of point for subsystem C.
• nd : Number of point for subsystem D.
• nlg : Number of implemented Lebedev grids.
• nlgp : Grid point counter.
• r : Working storage (grid point coordinates).
• w : Working storage (grid point weights).

Function/Subroutine Documentation

get_number_of_lebedev_grid()

integer function, public lebedev::get_number_of_lebedev_grid	(	integer, intent(in), optional	l,
		integer, intent(in), optional	n
	)

Get the number of the Lebedev grid, which has the requested angular momentum quantnum number l or size n.

Parameters

l	...
n	...

Returns

...

Date

05.05.99

Variables

Author

Matthias Krack

Version

1.0

Note

- l : Minimal angular momentum quantum number of the requested Lebedev grid.

- n : Minimal size of the requested Lebedev grid.

Definition at line 113 of file lebedev.F.

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deallocate_lebedev_grids()

subroutine, public lebedev::deallocate_lebedev_grids

...

Definition at line 323 of file lebedev.F.

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init_lebedev_grids()

subroutine, public lebedev::init_lebedev_grids

Load the coordinates and weights of the nonredundant Lebedev grid points.

Date

04.05.99

Author

Matthias Krack

Version

1.0

Definition at line 343 of file lebedev.F.

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Variable Documentation

lebedev_grid

type(oh_grid), dimension(nlg), target, public lebedev::lebedev_grid = oh_grid()

Definition at line 85 of file lebedev.F.