realspace_cutoff Derived Type

type, public :: realspace_cutoff
sequence

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

Source Code

   type :: realspace_cutoff
      sequence

      !> Coordination number cutoff
      real(wp) :: cn = cn_default

      !> Two-body interaction cutoff
      real(wp) :: disp2 = disp2_default

      !> Three-body interaction cutoff
      real(wp) :: disp3 = disp3_default

      !> Counter-poise correction cutoff
      real(wp) :: gcp = gcp_default

      !> Short-range bond correction cutoff
      real(wp) :: srb = srb_default

   end type realspace_cutoff