tblite_coulomb_multipole Module Reference

Anisotropic second-order electrostatics using a damped multipole expansion. More...

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

Functions/Subroutines
subroutine, public	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	unity = reshape([1, 0, 0, 0, 1, 0, 0, 0, 1], [3, 3])

Detailed Description

Anisotropic second-order electrostatics using a damped multipole expansion.

Function/Subroutine Documentation

new_damped_multipole()

subroutine, public tblite_coulomb_multipole::new_damped_multipole	(	type(damped_multipole), intent(out)	self,
		type(structure_type), intent(in)	mol,
		real(wp), intent(in)	kdmp3,
		real(wp), intent(in)	kdmp5,
		real(wp), dimension(:), intent(in)	dkernel,
		real(wp), dimension(:), intent(in)	qkernel,
		real(wp), intent(in)	shift,
		real(wp), intent(in)	kexp,
		real(wp), intent(in)	rmax,
		real(wp), dimension(:), intent(in)	rad,
		real(wp), dimension(:), intent(in)	vcn )

Create a new anisotropic electrostatics container.

Parameters

[out]	self	Instance of the multipole container
[in]	mol	Molecular structure data
[in]	kdmp3	Damping function for inverse quadratic contributions
[in]	kdmp5	Damping function for inverse cubic contributions
[in]	dkernel	Kernel for on-site dipole exchange-correlation
[in]	qkernel	Kernel for on-site quadrupolar exchange-correlation
[in]	shift	Shift for the generation of the multipolar damping radii
[in]	kexp	Exponent for the generation of the multipolar damping radii
[in]	rmax	Maximum radius for the multipolar damping radii
[in]	rad	Base radii for the multipolar damping radii
[in]	vcn	Valence coordination number