tblite_repulsion_effective Module Reference

Classical repulsion interaction as used with the xTB Hamiltonian. More...

Data Types
type	tb_repulsion
	Container to evaluate classical repulsion interactions for the xTB Hamiltonian. More...

Functions/Subroutines
subroutine, public	new_repulsion (self, mol, alpha, zeff, kexp, kexp_light, rexp, cutoff)

Variables
character(len= *), parameter	label = "screened Coulomb repulsion"

Detailed Description

Classical repulsion interaction as used with the xTB Hamiltonian.

Function/Subroutine Documentation

new_repulsion()

subroutine, public tblite_repulsion_effective::new_repulsion	(	type(tb_repulsion), intent(out)	self,
		type(structure_type), intent(in)	mol,
		real(wp), dimension(:), intent(in)	alpha,
		real(wp), dimension(:), intent(in)	zeff,
		real(wp), intent(in)	kexp,
		real(wp), intent(in)	kexp_light,
		real(wp), intent(in)	rexp,
		real(wp), intent(in), optional	cutoff )

Parameters

[out]	self	Instance of the repulsion container
[in]	mol	Molecular structure data
[in]	alpha	Exponent for the repulsion interaction
[in]	zeff	Effective nuclear charge
[in]	kexp	Scaling of the repulsion exponents
[in]	kexp_light	Scaling of the repulsion exponents for light atom pairs
[in]	rexp	Exponent of the repulsion polynomial
[in]	cutoff	Real-space cutoff