effective.f90 File Reference

Provides a screened Coulomb repulsion interaction. More...

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

Modules
module	tblite_repulsion_effective
	Classical repulsion interaction as used with the xTB Hamiltonian.

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

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

Detailed Description

Provides a screened Coulomb repulsion interaction.