wignerseitz_cell Derived Type

type, public :: wignerseitz_cell

Wigner-Seitz cell and its nearest image translations


Components

Type Visibility Attributes Name Initial
integer(kind=i8), public, allocatable :: itr_list(:)

Flattened atom-pair image offsets
integer, public, allocatable :: nimg(:,:)

Number of images for each atom pair
integer, public, allocatable :: nimg_list(:)

Number of images for each atom pair in flattened storage
integer, public :: nimg_max = 0

Maximum number of images per atom pair
real(kind=wp), public, allocatable :: trans(:,:)

Lattice translation vectors
integer, public, allocatable :: tridx(:,:,:)

Translation indices for each atom pair
integer, public, allocatable :: tridx_list(:)

Flattened translation indices

Source Code

   type :: wignerseitz_cell
      !> Maximum number of images per atom pair
      integer :: nimg_max = 0
      !> Number of images for each atom pair
      integer, allocatable :: nimg(:, :)
      !> Translation indices for each atom pair
      integer, allocatable :: tridx(:, :, :)
      !> Flattened atom-pair image offsets
      integer(i8), allocatable :: itr_list(:)
      !> Number of images for each atom pair in flattened storage
      integer, allocatable :: nimg_list(:)
      !> Flattened translation indices
      integer, allocatable :: tridx_list(:)
      !> Lattice translation vectors
      real(wp), allocatable :: trans(:, :)
   end type wignerseitz_cell