tblite_coulomb_thirdorder Module Reference

Isotropic third-order onsite correction. More...

Data Types
type	onsite_thirdorder
	Onsite correction for third-order charge expansion. More...

Functions/Subroutines
subroutine, public	new_onsite_thirdorder (self, mol, hubbard_derivs, nshell)
	Create new onsite third-order contribution.

Variables
character(len= *), parameter	label = "onsite third-order electrostatics"

Detailed Description

Isotropic third-order onsite correction.

Function/Subroutine Documentation

new_onsite_thirdorder()

subroutine, public tblite_coulomb_thirdorder::new_onsite_thirdorder	(	type(onsite_thirdorder), intent(out)	self,
		type(structure_type), intent(in)	mol,
		real(wp), dimension(:, :), intent(in)	hubbard_derivs,
		integer, dimension(:), intent(in), optional	nshell )

Create new onsite third-order contribution.

Parameters

[out]	self	Instance of the electrostatic container
[in]	mol	Molecular structure data
[in]	hubbard_derivs	Hubbard derivatives
[in]	nshell	Number of shells for each species