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.