tblite_wignerseitz Module Reference

Implementation of finding the relevant nearest neighbours in a Wigner-Seitz cell. More...

Data Types
type	wignerseitz_cell
	Information on Wigner-Seitz images. More...

Functions/Subroutines
subroutine, public	new_wignerseitz_cell (self, mol)
subroutine, public	get_wignerseitz_weights (self, jat, iat, rij, weight, dwdr, dwdl)
	Evaluate smooth weights for competing nearest Wigner-Seitz images.

Variables
real(wp), parameter	thr = sqrt(epsilon(0.0_wp))
	Small cutoff threshold to create only closest cells.

Detailed Description

Implementation of finding the relevant nearest neighbours in a Wigner-Seitz cell.

Function/Subroutine Documentation

get_wignerseitz_weights()

subroutine, public tblite_wignerseitz::get_wignerseitz_weights	(	type(wignerseitz_cell), intent(in)	self,
		integer, intent(in)	jat,
		integer, intent(in)	iat,
		real(wp), dimension(3), intent(in)	rij,
		real(wp), dimension(:), intent(out)	weight,
		real(wp), dimension(:, :), intent(out), optional	dwdr,
		real(wp), dimension(:, :, :), intent(out), optional	dwdl )

Evaluate smooth weights for competing nearest Wigner-Seitz images.

Parameters

[in]	self	Wigner-Seitz cell instance
[in]	jat	Pair indices in the Wigner-Seitz image arrays
[in]	iat	Pair indices in the Wigner-Seitz image arrays
[in]	rij	Cartesian pair vector
[out]	weight	Normalized image weights
[out]	dwdr	Weight derivatives with respect to the pair vector
[out]	dwdl	Weight derivatives with respect to strain

new_wignerseitz_cell()

subroutine, public tblite_wignerseitz::new_wignerseitz_cell	(	type(wignerseitz_cell), intent(out)	self,
		type(structure_type), intent(in)	mol )

Parameters

[out]	self	Wigner-Seitz cell instance
[in]	mol	Molecular structure data