tblite_coulomb_charge_gamma Module Reference

Isotropic second-order electrostatics using the DFTB Coulomb functional. More...

Data Types
type	gamma_coulomb
	DFTB Gamma functional second-order electrostatics. More...

Functions/Subroutines
subroutine, public	new_gamma_coulomb (self, mol, hubbard, nshell)
	Construct new effective electrostatic interaction container.

Variables
real(wp), parameter	twopi = 2 * pi

Detailed Description

Isotropic second-order electrostatics using the DFTB Coulomb functional.

Function/Subroutine Documentation

new_gamma_coulomb()

subroutine, public tblite_coulomb_charge_gamma::new_gamma_coulomb	(	type(gamma_coulomb), intent(out)	self,
		type(structure_type), intent(in)	mol,
		real(wp), dimension(:, :), intent(in)	hubbard,
		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]	hubbard	Chemical hardness for all shells and species
[in]	nshell	Number of shells for each species