dftd3_damping_cso Module

Uses

Derived Types

type, public, extends(damping_param) :: cso_damping_param

CSO (C6-Scaled Only) damping model

Components

Type	Visibility	Attributes		Name		Initial
real(kind=wp),	public		::	a1
real(kind=wp),	public		::	a2
real(kind=wp),	public		::	a3
real(kind=wp),	public		::	a4
real(kind=wp),	public		::	alp
real(kind=wp),	public		::	s6
real(kind=wp),	public		::	s9

Type-Bound Procedures

procedure, public :: get_damping_kernel	Evaluate pair kernel and its derivatives
generic, public :: get_dispersion2 => get_dispersion2_impl, get_dispersion2_compat
procedure, public :: get_dispersion2_compat
procedure, public :: get_dispersion2_ewald	Evaluate the two-body dispersion energy by Ewald summation
procedure, public :: get_dispersion2_impl => get_dispersion2	Evaluate pairwise dispersion energy expression
generic, public :: get_dispersion3 => get_dispersion3_impl, get_dispersion3_compat
procedure, public :: get_dispersion3_compat
procedure, public :: get_dispersion3_hessian	Evaluate ATM three-body contribution to the hessian
procedure, public :: get_dispersion3_impl => get_dispersion3	Evaluate ATM three-body dispersion energy expression
procedure, public :: get_fourier_terms	Reciprocal space representation of the damped pair potential
generic, public :: get_pairwise_dispersion2 => get_pairwise_dispersion2_impl, get_pairwise_dispersion2_compat
procedure, public :: get_pairwise_dispersion2_compat
procedure, public :: get_pairwise_dispersion2_impl => get_pairwise_dispersion2	Evaluate pairwise representation of additive dispersion energy
generic, public :: get_pairwise_dispersion3 => get_pairwise_dispersion3_impl, get_pairwise_dispersion3_compat
procedure, public :: get_pairwise_dispersion3_compat
procedure, public :: get_pairwise_dispersion3_impl => get_pairwise_dispersion3	Evaluate pairwise representation of non-additive dispersion energy
procedure, public :: has_threebody	Whether the three-body term contributes to the energy
procedure, public :: supports_ewald	Whether the damping function can be evaluated by Ewald summation

Subroutines

public subroutine new_cso_damping(self, param)

Create new CSO damping model

Arguments

Type	Intent	Optional	Attributes		Name
type(cso_damping_param),	intent(out)			::	self	CSO damping parameters
type(d3_param),	intent(in)			::	param	Parameters