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)

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

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