qimpy.lattice.WignerSeitz

class WignerSeitz(v_basis, tol=1e-06)

Bases: object

Wigner-Seitz cell / Brillouin zone of lattice in real / reciprocal space.

Parameters:

• v_basis (Tensor)

• tol (float)

__init__(v_basis, tol=1e-06)

Initialize Wigner-Seitz lattice.

Parameters:

• v_basis (Tensor) – Basis vectors (i.e. lattice vectors in real-space or reciprocal space)

• tol (float)

Return type:

None

Methods

__init__	Initialize Wigner-Seitz lattice.
get_plane_distance	Signed distance of r from each perpendicular bisector plane from 0->faces.
reduce_index	Find the point within the Wigner-Seitz cell equivalent to iv (mesh coordinates with sample count S).
reduce_vector	Find the point within the Wigner-Seitz cell equivalent to x (Cartesian coords).
write_x3d	Construct x3d file to visualize the constructed Wigner-Seitz cell
ws_boundary_distance	Distance to WS boundary for Cartesian coords in last axis of r.
ws_plane_count	Number of planes each point in r is on.

Attributes

v_basis
edges
vertices
faces
i_faces
tol

get_plane_distance(r)

Signed distance of r from each perpendicular bisector plane from 0->faces.

reduce_index(iv0, S, tol=1e-08)

Find the point within the Wigner-Seitz cell equivalent to iv (mesh coordinates with sample count S).

reduce_vector(r, tol=1e-08)

Find the point within the Wigner-Seitz cell equivalent to x (Cartesian coords).

write_x3d(filename)

Construct x3d file to visualize the constructed Wigner-Seitz cell

Parameters:

filename (str)

Return type:

None

ws_boundary_distance(r)

Distance to WS boundary for Cartesian coords in last axis of r. Result is negative for points inside and positive outside.

ws_plane_count(r)

Number of planes each point in r is on.