fourier_shell_oct_m Module Reference

Data Types
type	fourier_shell_t

Functions/Subroutines
real(real64) function, public	fourier_shell_cutoff (space, cube, mesh, is_wfn, dg)
	Compute the cutoff in Fourier space given a lattice and a spacing. More...
subroutine, public	fourier_shell_init (this, namespace, space, cube, mesh, kk)
subroutine, public	fourier_shell_end (this)

Function/Subroutine Documentation

fourier_shell_cutoff()

real(real64) function, public fourier_shell_oct_m::fourier_shell_cutoff	(	class(space_t), intent(in)	space,
		type(cube_t), intent(in)	cube,
		class(mesh_t), intent(in)	mesh,
		logical, intent(in)	is_wfn,
		real(real64), dimension(:), intent(out), optional	dg
	)

Compute the cutoff in Fourier space given a lattice and a spacing.

A G-vector in the cube has the form \( G = \sum_i n_i\, dg_i\, b_i \), with \( b_i \) the primitive reciprocal vectors and \( dg_i = 2\pi/(N_i h_i) \). Since \( b_i \cdot \hat{a}_j = \delta_{ij} \), the distance from the origin to face i of the parallelepiped of representable G-vectors is \( n_i^{max} dg_i \), independent of the cell angles, so the largest complete sphere has radius \( \min_i n_i^{max} dg_i \).

Parameters

[out]

dg

(3)

Definition at line 155 of file fourier_shell.F90.

fourier_shell_init()

subroutine, public fourier_shell_oct_m::fourier_shell_init	(	type(fourier_shell_t), intent(inout)	this,
		type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(cube_t), intent(in)	cube,
		class(mesh_t), intent(in)	mesh,
		real(real64), dimension(:), intent(in), optional	kk
	)

Parameters

[in]

kk

(3)

Definition at line 182 of file fourier_shell.F90.

fourier_shell_end()

subroutine, public fourier_shell_oct_m::fourier_shell_end

(

type(fourier_shell_t), intent(inout)

this

)

Definition at line 271 of file fourier_shell.F90.