KpointDensity

class KpointDensity(density_a=None, density_b=None, density_c=None, symmetries=None, force_timereversal=None, shift_to_gamma=None)
Parameters:
  • density_a (PhysicalQuantity of unit length) – k-point density along the A direction. A value of 0 ensures that a single grid point will always be used for this direction (i.e., \(\Gamma\)).
    Default: 0.0 Angstrom
  • density_b (PhysicalQuantity of unit length) – k-point density along the B direction. A value of 0 ensures that a single grid point will always be used for this direction (i.e., \(\Gamma\)).
    Default: The same as density_a.
  • density_c (PhysicalQuantity of unit length) – k-point density along the C direction. A value of 0 ensures that a single grid point will always be used for this direction (i.e., \(\Gamma\)).
    Default: The same as density_a.
  • symmetries (sequence of tuple of (array (size 3, 3), array (size 3))) – A list of user-defined symmetries used for the reduction of the k-points in integration.
    Default: The relevant symmetries will be determined from the structure.
  • force_timereversal (bool) – Always enforce time-reversal symmetry.
    Default: True (False with spin-orbit or non-collinear spin)
  • shift_to_gamma (bool | sequence (size 3) of bool) – Shift grid so that \(\Gamma\) (0.0, 0.0, 0.0) is included along all or certain directions.
    Default: True`
densityA()
Returns:k-point density along the A direction.
Return type:PhysicalQuantity of unit length
densityB()
Returns:k-point density along the B direction.
Return type:PhysicalQuantity of unit length
densityC()
Returns:k-point density along the C direction.
Return type:PhysicalQuantity of unit length
forceTimereversal()
Returns:Whether time-reversal symmetry is always enforced.
Return type:bool
shiftToGamma()
Returns:Whether the k-points are shifted so that \(\Gamma\) is included along each direction.
Return type:list (size 3) of bool
symmetries()
Returns:The symmetries used for the reduction of the k-points in integration.
Return type:list of tuple of (array (size 3, 3), array (size 3))