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)).

uniqueString()

Return a unique string representing the state of the object.