tblite_ncoord Module Reference

Proxy module to expose coordination number containers. More...

Functions/Subroutines
subroutine, public	new_ncoord (self, mol, cn_type, kcn, rcov, en)
	Create a new generic coordination number container.

Detailed Description

Proxy module to expose coordination number containers.

Function/Subroutine Documentation

new_ncoord()

subroutine, public tblite_ncoord::new_ncoord	(	class(ncoord_type), intent(out), allocatable	self,
		type(structure_type), intent(in)	mol,
		character(len=*), intent(in)	cn_type,
		real(wp), optional	kcn,
		real(wp), dimension(:), intent(in), optional	rcov,
		real(wp), dimension(:), intent(in), optional	en )

Create a new generic coordination number container.

Parameters

[out]	self	Instance of the coordination number container
[in]	mol	Molecular structure data
[in]	cn_type	Coordination number type
	kcn	Steepness of counting function
[in]	rcov	Optional set of covalent radii to be used in CN
[in]	en	Optional set of electronegativity to be use din CN