tblite_classical_halogen Module Reference

Classical correction term for halogen bonding contributions. More...

Data Types
type	halogen_correction
	Container for evaluating halogen bonding energy terms by a classical potential. More...

Functions/Subroutines
subroutine, public	new_halogen_correction (self, mol, damping, rad_scale, bond_strength, rad, cutoff)
	Construct new halogen bonding correction.

Variables
real(wp), parameter	alp = 6.0_wp

Detailed Description

Classical correction term for halogen bonding contributions.

Function/Subroutine Documentation

new_halogen_correction()

subroutine, public tblite_classical_halogen::new_halogen_correction	(	type(halogen_correction), intent(out)	self,
		type(structure_type), intent(in)	mol,
		real(wp), intent(in)	damping,
		real(wp), intent(in)	rad_scale,
		real(wp), dimension(:), intent(in)	bond_strength,
		real(wp), dimension(:), intent(in), optional	rad,
		real(wp), intent(in), optional	cutoff )

Construct new halogen bonding correction.

Parameters

[out]	self	Instance of the halogen bond correction
[in]	mol	Molecular structure data
[in]	damping	Damping factor
[in]	rad_scale	Scaling of the atomic radii
[in]	bond_strength	Strength of the halogen bond
[in]	rad	Atomic radii for each species
[in]	cutoff	Real-space cutoff