tblite_coulomb_charge_effective Module Reference

Isotropic second-order electrostatics using an effective Coulomb operator. More...

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

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

Detailed Description

Isotropic second-order electrostatics using an effective Coulomb operator.

Function/Subroutine Documentation

arithmetic_average()

pure real(wp) function, public tblite_coulomb_charge_effective::arithmetic_average	(	real(wp), intent(in)	gi,
		real(wp), intent(in)	gj )

Arithmetic averaging functions for hardnesses in GFN2-xTB.

Parameters

[in]	gi	Hubbard parameter of shell i
[in]	gj	Hubbard parameter of shell j

Returns

Averaged Hubbard parameter

geometric_average()

pure real(wp) function, public tblite_coulomb_charge_effective::geometric_average	(	real(wp), intent(in)	gi,
		real(wp), intent(in)	gj )

Geometric averaging functions for hardnesses.

Parameters

[in]	gi	Hubbard parameter of shell i
[in]	gj	Hubbard parameter of shell j

Returns

Averaged Hubbard parameter

harmonic_average()

pure real(wp) function, public tblite_coulomb_charge_effective::harmonic_average	(	real(wp), intent(in)	gi,
		real(wp), intent(in)	gj )

Harmonic averaging functions for hardnesses in GFN1-xTB.

Parameters

[in]	gi	Hubbard parameter of shell i
[in]	gj	Hubbard parameter of shell j

Returns

Averaged Hubbard parameter

new_effective_coulomb()

subroutine, public tblite_coulomb_charge_effective::new_effective_coulomb	(	type(effective_coulomb), intent(out)	self,
		type(structure_type), intent(in)	mol,
		real(wp), intent(in)	gexp,
		real(wp), dimension(:, :), intent(in)	hubbard,
		procedure(average_interface)	average,
		integer, dimension(:), intent(in), optional	nshell )

Construct new effective electrostatic interaction container.

Parameters

[out]	self	Instance of the electrostatic container
[in]	mol	Molecular structure data
[in]	gexp	Exponent of Coulomb kernel
	average	Averaging function for Hubbard parameter of a shell-pair
[in]	hubbard	Hubbard parameter for all shells and species
[in]	nshell	Number of shells for each species