wulfric.Kpoints

class wulfric.Kpoints(b1, b2, b3, coordinates=None, names=None, labels=None, path=None, n=100)

K-point path.

Parameters:

b1(3,) array-like

First reciprocal lattice vector \(\mathbf{b_1}\).

b2(3,) array-like

Second reciprocal lattice vector \(\mathbf{b_2}\).

b3(3,) array-like

Third reciprocal lattice vector \(\mathbf{b_3}\).

coordinateslist, optional

Coordinates are given in relative coordinates in reciprocal space.

names: list, optional

Names of the high symmetry points. Used for programming, not for plotting.

labelslist, optional

Dictionary of the high symmetry points labels for plotting. Has to have the same length as coordinates.

pathstr, optional

K points path.

nint

Number of points between each pair of the high symmetry points (high symmetry points excluded).

Attributes:

b1(3,) numpy.ndarray

First reciprocal lattice vector \(\mathbf{b_1}\).

b2(3,) numpy.ndarray

Second reciprocal lattice vector \(\mathbf{b_2}\).

b3(3,) numpy.ndarray

Third reciprocal lattice vector \(\mathbf{b_3}\).

hs_nameslist

Names of the high symmetry points. Used for programming, not for plotting.

hs_coordinatesdict

Dictionary of the high symmetry points coordinates.

{"name": [k_a, k_b, k_c], ... }

hs_labelsdict

Dictionary of the high symmetry points labels for plotting.

{"name": "label", ... }

Methods:

add_hs_point(name, coordinates, label[, ...])	Add high symmetry point.
coordinates([relative])
copy()	Create a copy of the kpoints.
flatten_points([relative])	Flatten coordinates of all points with n points between each pair of the high symmetry points (high symmetry points excluded).
hs_table([decimals])	High symmetry points table.
points([relative])	Coordinates of all points with n points between each pair of the high symmetry points (high symmetry points excluded).
remove_hs_point(name)	Remove high symmetry point.
ticks([relative])	Tick's positions of the high symmetry points, ready to be plotted.

Properties:

labels	Labels of high symmetry points, ready to be plotted.
n	Amount of points between each pair of the high symmetry points (high symmetry points excluded).
path	K points path.
path_string	K points path as a string.