PolarizationParameters

class PolarizationParameters(kpoints_a=None, kpoints_b=None, kpoints_c=None, cartesian_directions=None)

Class for parameters used to evaluate Polarization analysis.

Parameters:

  • kpoints_a (sequence (size 3) of int | MonkhorstPackGrid | KpointDensity) – The k-point sampling to use for integrating along the first direction.
    Default: MonkhorstPackGrid(n_aa, n_ab, n_ac), where n_aa, n_ab, and n_ac are determined from the sampling (na, nb, nc) used for the self consistent calculation as follows: n_aa = 2 * na + 1, n_ab = nb, n_ac = nc.

  • kpoints_b (sequence (size 3) of int | MonkhorstPackGrid | KpointDensity) – The k-point sampling to use for integrating along the second direction.
    Default: MonkhorstPackGrid(n_ba, n_bb, n_bc), where n_ba, n_bb, and n_bc are determined from the sampling (na, nb, nc) used for the self consistent calculation as follows: n_ba = na, n_bb = 2 * nb + 1, n_bc = nc.

  • kpoints_c (sequence (size 3) of int | MonkhorstPackGrid | KpointDensity) – The k-point sampling to use for integrating along the third direction.
    Default: MonkhorstPackGrid(n_ca, n_cb, n_cc), where n_ca, n_cb, and n_cc are determined from the sampling (na, nb, nc) used for the self consistent calculation as follows: n_ca = na, n_cb = nb, n_cc = 2 * nc + 1.

  • cartesian_directions (list of CartesianDirection.{X,Y,Z}) – Specify whether the polarization should only be evaluated along specific Cartesian directions. Only supported for orthorhombic lattices.
    Default: [CartesianDirection.X, CartesianDirection.Y, CartesianDirection.Z]

asDict()
Returns:

The input parameters as keyword, value dictionary.

Return type:

dict

cartesianDirections()
Returns:

The Cartesian components for which the tensor is evaluated.

Return type:

list of CartesianDirection.{X,Y,Z}

kpointsA()
Returns:

The k-point sampling used for integrating along the first direction.

Return type:

MonkhorstPackGrid

kpointsB()
Returns:

The k-point sampling used for integrating along the second direction.

Return type:

MonkhorstPackGrid

kpointsC()
Returns:

The k-point sampling used for integrating along the third direction.

Return type:

MonkhorstPackGrid

nlinfo()
Returns:

The nlinfo.

Return type:

dict

uniqueString()

Return a unique string representing the state of the object.