new_d4_model Interface

public interface new_d4_model

Create new D4 dispersion model from molecular structure input

Module Procedures

private subroutine new_d4_model_no_checks(d4, mol, ga, gc, wf, ref)

Create new dispersion model from molecular structure input without checking for supported elements (old/compatibility version)

Arguments

Type	Intent	Optional	Attributes		Name
type(d4_model),	intent(out)			::	d4	Instance of the dispersion model
class(structure_type),	intent(in)			::	mol	Molecular structure data
real(kind=wp),	intent(in),	optional		::	ga	Charge scaling height
real(kind=wp),	intent(in),	optional		::	gc	Charge scaling steepness
real(kind=wp),	intent(in),	optional		::	wf	Weighting factor for coordination number interpolation
integer,	intent(in),	optional		::	ref	Reference charge selection

private subroutine new_d4_model_with_checks(error, d4, mol, ga, gc, wf, ref)

Create new D4 dispersion model from molecular structure input

Arguments

Type	Intent	Optional	Attributes		Name
type(error_type),	intent(out),		allocatable	::	error	Error handling
type(d4_model),	intent(out)			::	d4	Instance of the dispersion model
class(structure_type),	intent(in)			::	mol	Molecular structure data
real(kind=wp),	intent(in),	optional		::	ga	Charge scaling height
real(kind=wp),	intent(in),	optional		::	gc	Charge scaling steepness
real(kind=wp),	intent(in),	optional		::	wf	Weighting factor for coordination number interpolation
integer,	intent(in),	optional		::	ref	Reference charge selection