wulfric.Kpoints.from_cell#

method

static Kpoints.from_cell(cell, lattice_type=None, lattice_variation=None, S_matrix=None, C_matrix=None, length_tolerance=1e-08, angle_tolerance=0.0001, n=100)[source]#

Creates an instance of the wulf.Kpoints from cell.

Parameters:
cell(3, 3) array-like

Matrix of a cell, rows are interpreted as vectors.

lattice_typestr, optional

One of the 14 lattice types that correspond to the provided cell, case-insensitive. If not provided, then computed automatically from cell. If provided, then it user's responsibility to ensure that lattice_type is correct.

lattice_variationstr, optional

One of the lattice variations that correspond to the provided cell and lattice_type. If not provided, then computed automatically. Case-insensitive.

S_matrix(3, 3) array-like, optional

Transformation matrix S. If not provided, then computed automatically from cell. If provided, then it is user's responsibility to ensure that the matrix is the correct one for the given cell.

C_matrix(3, 3) array-like, optional

Transformation matrix C. If not provided, then computed automatically from cell. If provided, then it is user's responsibility to ensure that the matrix is the correct one for the given cell.

length_tolerancefloat, default \(10^{-8}\)

Tolerance for length variables (lengths of the lattice vectors). Default value is chosen in the contexts of condense matter physics, assuming that length is given in Angstroms. Please choose appropriate tolerance for your problem.

angle_tolerancefloat, default \(10^{-4}\)

Tolerance for angle variables (angles of the lattice). Default value is chosen in the contexts of condense matter physics, assuming that angles are in degrees. Please choose appropriate tolerance for your problem.

nint, default 100

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

Returns:
kpwulf.Kpoints