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))

uniqueString()

Return a unique string representing the state of the object.