tblite_xtb_coulomb Module Reference

Collects all Coulomb related interaction in as single interaction container. More...

Data Types
type	tb_coulomb
	Collection of Coulombic interactions. More...

Functions/Subroutines
subroutine	update (self, mol, cache)

Detailed Description

Collects all Coulomb related interaction in as single interaction container.

Function/Subroutine Documentation

update()

subroutine tblite_xtb_coulomb::update	(	class(tb_coulomb), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(container_cache), intent(inout)	cache )

Parameters

[in]	self	Instance of the electrostatic container
[in]	mol	Molecular structure data
[in,out]	cache	Reusable data container