lattpy.disptools

Tools for dispersion computation and plotting.

lattpy.disptools.bandpath_subplots(ticks, labels, xlabel='$k$', ylabel='$E(k)$', grid='both')

lattpy.disptools.plot_dispersion(disp, labels, xlabel='$k$', ylabel='$E(k)$', grid='both', color=None, alpha=0.2, lw=1.0, scales=None, fill=False, ax=None, show=True)

lattpy.disptools.disp_dos_subplots(ticks, labels, xlabel='$k$', ylabel='$E(k)$', doslabel='$n(E)$', wratio=(3, 1), grid='both')

lattpy.disptools.plot_disp_dos(disp, dos_data, labels, xlabel='k', ylabel='E(k)', doslabel='n(E)', wratio=(3, 1), grid='both', color=None, fill=True, disp_alpha=0.2, dos_alpha=0.2, lw=1.0, scales=None, axs=None, show=True)

lattpy.disptools.plot_bands(kgrid, bands, k_label='k', disp_label='E(k)', grid='both', contour_grid=False, bz=None, pi_ticks=True, ax=None, show=True)

class lattpy.disptools.DispersionPath(dim=0)

Bases: object

Defines a dispersion path between high symmetry (HS) points.

Examples

Define a path using the add-method or preset points. To get the actual points the ‘build’-method is called:

>>> path = DispersionPath(dim=3).add([0, 0, 0], 'Gamma').x(a=1.0).cycle()
>>> vectors = path.build(n_sect=1000)

Attributes

dimint

labelslist of str

pointslist of array_like

n_sectint

classmethod chain_path(a=1.0)

classmethod square_path(a=1.0)

classmethod cubic_path(a=1.0)

property num_points

int: Number of HS points in the path

add(point, name='')

Adds a new HS point to the path

This method returns the instance for easier path definitions.

Parameters

point: array_like

The coordinates of the HS point. If the dimension of the point is higher than the set dimension the point will be clipped.

name: str, optional

Optional name of the point. If not specified the number of the point is used.

Returns

self: DispersionPath

add_points(points, names=None)

Adds multiple HS points to the path

Parameters

points: array_like

The coordinates of the HS points.

names: list of str, optional

Optional names of the points. If not specified the number of the point is used.

Returns

self: DispersionPath

cycle()

Adds the first point of the path.

This method returns the instance for easier path definitions.

Returns

self: DispersionPath

gamma()

DispersionPath: Adds the .math:’Gamma=(0, 0, 0)’ point to the path

x(a=1.0)

DispersionPath: Adds the .math:’X=(pi, 0, 0)’ point to the path

m(a=1.0)

DispersionPath: Adds the ,math:’M=(pi, pi, 0)’ point to the path

r(a=1.0)

DispersionPath: Adds the .math:’R=(pi, pi, pi)’ point to the path

build(n_sect=1000)

Builds the vectors defining the path between the set HS points.

Parameters

n_sect: int, optional

Number of points between each pair of HS points.

Returns

path: (N, D) np.ndarray

get_ticks()

Get the positions of the points of the last buildt path.

Mainly used for setting ticks in plot.

Returns

ticks: (N) np.ndarray

labels: (N) list

edges()

Constructs the edges of the path.

distances()

Computes the distances between the edges of the path.

scales()

Computes the scales of the the edges of the path.

draw(ax, color=None, lw=1.0, **kwargs)

subplots(xlabel='k', ylabel='E(k)', grid='both')

Creates an empty matplotlib plot with configured axes for the path.

Parameters

xlabel: str, optional

ylabel: str, optional

grid: str, optional

Returns

fig: plt.Figure

ax: plt.Axis

plot_dispersion(disp, ax=None, show=True, **kwargs)

plot_disp_dos(disp, dos, axs=None, show=True, **kwargs)