dftd3_cutoff Module

Uses

- mctc_env

Variables

Type	Visibility	Attributes		Name		Initial
real(kind=wp),	public,	parameter	::	cn_default	=	40.0_wp	Coordination number cutoff
real(kind=wp),	public,	parameter	::	disp2_default	=	60.0_wp	Two-body interaction cutoff
real(kind=wp),	public,	parameter	::	disp3_default	=	40.0_wp	Three-body interaction cutoff
real(kind=wp),	public,	parameter	::	gcp_default	=	60.0_wp	Counter-poise correction cutoff
real(kind=wp),	public,	parameter	::	srb_default	=	60.0_wp	Short-range bond correction cutoff

Derived Types

type, public, sequence :: realspace_cutoff

Collection of real space cutoffs

Components

Type	Visibility	Attributes		Name		Initial
real(kind=wp),	public		::	cn	=	cn_default	Coordination number cutoff
real(kind=wp),	public		::	disp2	=	disp2_default	Two-body interaction cutoff
real(kind=wp),	public		::	disp3	=	disp3_default	Three-body interaction cutoff
real(kind=wp),	public		::	gcp	=	gcp_default	Counter-poise correction cutoff
real(kind=wp),	public		::	srb	=	srb_default	Short-range bond correction cutoff
real(kind=wp),	public		::	width2	=	0.0_wp	Width of smooth two-body interaction cutoff
real(kind=wp),	public		::	width3	=	0.0_wp	Width of smooth three-body interaction cutoff

Subroutines

public pure subroutine crossproduct(a, b, c)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=wp),	intent(in)			::	a(3)
real(kind=wp),	intent(in)			::	b(3)
real(kind=wp),	intent(out)			::	c(3)

public subroutine get_lattice_points(periodic, lat, rthr, trans)

Arguments

Type	Intent	Optional	Attributes		Name
logical,	intent(in)			::	periodic(:)
real(kind=wp),	intent(in)			::	lat(:,:)
real(kind=wp),	intent(in)			::	rthr
real(kind=wp),	intent(out),		allocatable	::	trans(:,:)

public subroutine get_normals(lattice, normal)

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=wp),	intent(in)			::	lattice(:,:)
real(kind=wp),	intent(out)			::	normal(:,:)

public pure subroutine get_translations(lat, rthr, rep)

generate a supercell based on a realspace cutoff, this subroutine

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=wp),	intent(in)			::	lat(3,3)
real(kind=wp),	intent(in)			::	rthr
integer,	intent(out)			::	rep(3)

public pure subroutine smooth_cutoff(r, cutoff, width, sw, dswdr)

Smooth polynomial switch for realspace cutoffs

Arguments

Type	Intent	Optional	Attributes		Name
real(kind=wp),	intent(in)			::	r
real(kind=wp),	intent(in)			::	cutoff
real(kind=wp),	intent(in)			::	width
real(kind=wp),	intent(out)			::	sw
real(kind=wp),	intent(out)			::	dswdr