AbInitio input documentation

Initialize ab initio material.

Used to initialize class qimpy.transport.material.AbInitio.

YAML template:

fname: [string]                                                # File name to load materials data from.
rotation: ((1.0, 0.0, 0.0), (0.0, 1.0, 0.0), (0.0, 0.0, 1.0))  # 3 x 3 rotation matrix from material to simulation frame.

Parameters:

fname

Type: string

File name to load materials data from.

rotation

Type: list of float, Default: ((1.0, 0.0, 0.0), (0.0, 1.0, 0.0), (0.0, 0.0, 1.0))

3 x 3 rotation matrix from material to simulation frame.