grogupy.io.save_magnopy

grogupy.io.save_magnopy(builder: Builder, path: None | str = None, spin_moment: Literal['total', 'local'] = 'total', comments: bool = True) → None | str

Creates a magnopy input file.

Parameters

builder: Builder

The system that we want to save

path: Union[None, str], optional

Output path or if None it returns a string, by default None

spin_moment: Literal[“total”, “local”], optional

It switches the used spin moment in the output, can be ‘total’ for the whole atom or atoms involved in the magnetic entity or ‘local’ if we only use the part of the mulliken projections that are exactly on the magnetic entity, which may be just a subshell of the atom, by default ‘total’

comments: bool, optional

Wether to add comments in the beginning of file, by default True

Returns

out: Union[None, str]

A string of the input file or None, in which case it is written to the path