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.