multipole.f90 File Reference

Provides an implemenation of a multipole based second-order electrostatic. More...

Data Types
type	tblite_coulomb_multipole::damped_multipole
	Container to handle multipole electrostatics. More...

Modules
module	tblite_coulomb_multipole
	Anisotropic second-order electrostatics using a damped multipole expansion.

Functions/Subroutines
subroutine, public	tblite_coulomb_multipole::new_damped_multipole (self, mol, kdmp3, kdmp5, dkernel, qkernel, shift, kexp, rmax, rad, vcn)
	Create a new anisotropic electrostatics container.

Variables
real(wp), dimension(3, 3), parameter	tblite_coulomb_multipole::unity = reshape([1, 0, 0, 0, 1, 0, 0, 0, 1], [3, 3])

Detailed Description

Provides an implemenation of a multipole based second-order electrostatic.