angular Module

Angular 2D Grid module written by Son, Sang-Kil in May 2007

This molule is a simplified version from lebedev.f90 and womersley.f90. It generates angular 2D grids only, and doesn't have any angular GPS formula.

USAGE: type(Angular_Grid) :: G G = generate_Angular_Grid( "Lebedev", lmax ) G = generate_Angular_Grid( "Womersley", lmax ) where lmax is the maximum angular momentum G = generate_Angular_Grid( "icosahedral", N ) where N is the number of grids

ENVIRONMENT VARIABLES: - VFD_WOMERSLEY_DIR: directory for Womersley grid data

Lebedev Ref) Lebedev, Comput. Math. Math. Phys. 15, 44 (1975) Zh. Vychisl. Mat. Mat. Fiz. 15, 48 (1975) - Russian Lebedev, Comput. Math. Math. Phys. 16, 10 (1976) Zh. Vychisl. Mat. Mat. Fiz. 16, 293 (1976) - Russian Lebedev & Laikov, Dokl. Math. 59, 477 (1999) Wang & Carrington, J. Theoret. Comput. Chem. 2, 599 (2003): comparison between Lebedev and Gauss grids Becke, JCP 88, 2547 (1988): introduced Lebedev grids into quant. chem. Womersley Ref) Sloan & Womersley, Adv. Comput. Math. 21, 102 (2004) Womersley & Sloan, Adv. Comput. Math. 14, 195 (2001) http://web.maths.unsw.edu.au/~rsw/Sphere/ Icosahedral Ref) http://en.wikipedia.org/wiki/Icosahedral_symmetry

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Derived Types

type, public ::  angular_grid

angular grid information

Components

Type	Visibility	Attributes		Name		Initial
integer,	public		::	n
integer,	public		::	lmax
integer,	public		::	l_trunc
integer,	public		::	grid_type
real(kind=long),	public,	allocatable	::	x(:)
real(kind=long),	public,	allocatable	::	y(:)
real(kind=long),	public,	allocatable	::	z(:)
real(kind=long),	public,	allocatable	::	weight(:)
real(kind=long),	public		::	theta
real(kind=long),	public		::	phi

Subroutines

public subroutine construct_angular_grid(grid_type, lmax, g, l_tr)

angular grid

Arguments

Type	Intent	Optional	Attributes		Name
character(len=*),	intent(in)			::	grid_type
integer,	intent(in)			::	lmax
type(angular_grid),	intent(out)			::	g
integer,	intent(in),	optional		::	l_tr

public subroutine purge_angular_grid(g)

purges angular grid

Arguments

Type	Intent	Optional	Attributes		Name
type(angular_grid),	intent(inout)			::	g