effective.f90 File Reference

Provides an effective Coulomb operator for isotropic electrostatic interactions. More...

Data Types
type	tblite_coulomb_charge_effective::effective_coulomb
	Effective, Klopman-Ohno-type, second-order electrostatics. More...
interface	tblite_coulomb_charge_effective::average_interface
	Average Hubbard parameter for two shells. More...

Modules
module	tblite_coulomb_charge_effective
	Isotropic second-order electrostatics using an effective Coulomb operator.

Functions/Subroutines
subroutine, public	tblite_coulomb_charge_effective::new_effective_coulomb (self, mol, gexp, hubbard, average, nshell)
	Construct new effective electrostatic interaction container.
pure real(wp) function, public	tblite_coulomb_charge_effective::harmonic_average (gi, gj)
	Harmonic averaging functions for hardnesses in GFN1-xTB.
pure real(wp) function, public	tblite_coulomb_charge_effective::arithmetic_average (gi, gj)
	Arithmetic averaging functions for hardnesses in GFN2-xTB.
pure real(wp) function, public	tblite_coulomb_charge_effective::geometric_average (gi, gj)
	Geometric averaging functions for hardnesses.

Detailed Description

Provides an effective Coulomb operator for isotropic electrostatic interactions.