ws_distance_type Derived Type

type, public :: ws_distance_type


Components

Type Visibility Attributes Name Initial
integer, public, allocatable :: irdist(:,:,:,:,:)

The integer number of unit cells to shift Wannier function j to put its centre inside the Wigner-Seitz of wannier function i. If several shifts are equivalent (i.e. they take the function on the edge of the WS) they are all listed. First index: xyz, second index: number of degenerate shifts, third and fourth indices: i,j; fifth index: index on the R vector.
real(kind=DP), public, allocatable :: crdist(:,:,:,:,:)

Cartesian version of irdist_ws, in angstrom
integer, public, allocatable :: ndeg(:,:,:)

The number of equivalent vectors for each set of (i,j,R) (that is, loops on the second index of irdist_ws(:,:,i,j,R) go from 1 to wdist_ndeg(i,j,R))
logical, public :: done = .false.

Global variable to know if the properties were already calculated, and avoid recalculating them when the ws_translate_dist function is called multiple times

Source Code

  type ws_distance_type
    integer, allocatable :: irdist(:, :, :, :, :)!(3,ndegenx,num_wann,num_wann,nrpts)
    !! The integer number of unit cells to shift Wannier function j to put its centre
    !! inside the Wigner-Seitz of wannier function i. If several shifts are
    !! equivalent (i.e. they take the function on the edge of the WS) they are
    !! all listed. First index: xyz, second index: number of degenerate shifts,
    !! third and fourth indices: i,j; fifth index: index on the R vector.
    real(DP), allocatable :: crdist(:, :, :, :, :)!(3,ndegenx,num_wann,num_wann,nrpts)
    !! Cartesian version of irdist_ws, in angstrom
    integer, allocatable :: ndeg(:, :, :)!(num_wann,num_wann,nrpts)
    !! The number of equivalent vectors for each set of (i,j,R) (that is, loops on
    !! the second index of irdist_ws(:,:,i,j,R) go from 1 to wdist_ndeg(i,j,R))
    !
    logical :: done = .false.
    !! Global variable to know if the properties were already calculated, and avoid
    !! recalculating them when the [[ws_translate_dist]] function is called multiple times
  end type ws_distance_type