RegularKpointGrid

class RegularKpointGrid(ka_range=None, kb_range=None, kc_range=None, na=None, nb=None, nc=None, symmetries=None, force_timereversal=None)
Parameters:
  • ka_range (list(2) of float | float) – Interval for k-points in the kA-direction given in fractional coordinates. If a single number is given there will be no k-points in this direction (na will be automatically be set to 1 as default).
    Default: [-0.5, 0.5]
  • kb_range (list(2) of float | float) – Interval for k-points in the kB-direction given in fractional coordinates. If a single number is given there will be no k-points in this direction (nb will be automatically be set to 1 as default).
    Default: [-0.5, 0.5]
  • kc_range (list(2) of float | float) – Interval for k-points in the kC-direction given in fractional coordinates. If a single number is given there will be no k-points in this direction (nc will be automatically be set to 1 as default).
    Default: [-0.5, 0.5]
  • na (Positive int.) – Number of grid points in the kA-direction.
    Default: 2 when ka_range is a list | 1 when ka_range is a float
  • nb (Positive int.) – Number of grid points in the kB-direction.
    Default: 2 when kb_range is a list | 1 when kb_range is a float
  • nc (Positive int.) – Number of grid points in the kC-direction.
    Default: 2 when kc_range is a list | 1 when kc_range is a float
  • symmetries (list(n_symmetries) of (array(3, 3), array(3)).) – A list of symmetries to apply for reducing the k-points.
    Default: Empty list, which means ATK will determine the relevant symmetries.
  • force_timereversal (bool) – Whether to enforce time reversal symmetry.
    Default: True
allKpoints()
Returns:All the k-points of the RegularKpointGrid before symmetry reduction.
Return type:ndarray(N,3) of float where N is the number of k-points.
allKpointsWeights()
Returns:The weight of all k-points before symmetry reduction.
Return type:ndarray(n) for float where n is the number of k-points before symmetry reduction.
foldoutMapVector()

Query method for getting the map between the symmetry reduced k-points and unreduced k-points.

Returns:A list with indices matching the k-points in the symmetry reduced set and in the unreduced set.
Return type:ndarray(N) with integer values between 0 and M-1. N is the number of k-points in the unreduced set, M is the number of k-points in the reduced set.
forceTimereversal()
Returns:Whatever force_timereversal is enabled or disabled.
Return type:bool
kaRange()
Returns:The range of k-points in the kA-direction.
Return type:list(2) of float.
kbRange()
Returns:The range of k-points in the kB-direction.
Return type:list(2) of float.
kcRange()
Returns:The range of k-points in the kC-direction.
Return type:list(2) of float.
kpoints()
Returns:The symmetry reduced kpoints.
Return type:ndarray(N,3) of float where N is the number of symmetry reduced k-points.
kpointsWeights()
Returns:The weights of the symmetry reduced k-points.
Return type:ndarray(n) for floats, where n is the number of unreduced number of k-points.
na()
Returns:The number of k-points along the kA-direction.
Return type:Positive int.
nb()
Returns:The number of k-points along the kB-direction.
Return type:Positive int.
nc()
Returns:The number of k-points along the kC-direction.
Return type:Positive int.
symmetries()
Returns:The symmetries to apply for reducing the k-points.
Return type:list(n_symmetries) of (array(3, 3), array(3)).