tepkit.core.high_symmetry_points

tepkit.core.high_symmetry_points#

Attributes#

high_symmetry_points_2d_tokens

The unique names of 2D high symmetry points.

Classes#

HighSymmetryPoints2D

A class to manage the high symmetry points of a 2D material.

Functions#

get_high_symmetry_points_2d(→ pandas.DataFrame)

Get the absolute and relative coordinates of all possible high symmetry points of a 2D material.

Module Contents#

high_symmetry_points_2d_tokens: list[str]

The unique names of 2D high symmetry points.

+---------------------+---------------------+
| Overview:           |  Right (=90):       |
| D2  C2B B  C1B D1   |  D2------B------D1  |
|   C2         C1     |  |       |      |   |
| C2A            C1A  |  |       |      |   |
| AR      G      A    |  AR      G------A   |
| C3A            C4A  |  |              |   |
|   C3         C4     |  |              |   |
| D3  C3B BR C4B D4   |  D3------BR-----D4  |
+---------------------+---------------------+
| Acute (<90):        |  Obtuse (>90):      |
|     C2B----B---D1   |  D2---B-----C1B     |
|   C2      /    |    |  |     \      C1    |
| C2A      /     |    |  |      \       C1A |
| AR      G------A    |  AR      G------A   |
| |              C4A  |  C3A            |   |
| |            C4     |    C3           |   |
| D3---BR----C4B      |      C3B----BR--D4  |
+---------------------+---------------------+
get_high_symmetry_points_2d(b_lattice: NumpyArray3x3, *, decimal: int = 10, combine: bool = True, split: bool = False) → pandas.DataFrame#

Get the absolute and relative coordinates of all possible high symmetry points of a 2D material.

Parameters:

  • b_lattice – The reciprocal lattice of the strcture.

  • decimal – Used to eliminate minor errors caused by binary. (like 0.9999 or 1e-11)

  • combine – If True, the dataframe will inclue [“k_abc”, “k_xyz”] columns.

  • split – If True, the dataframe will inclue [“k_a”, “k_b”, “k_c”] and [“k_x”, “k_y”, “k_z”] columns.