grogupy.io.save_UppASD

grogupy.io.save_UppASD(builder: Builder, folder: str, fast_compare: bool = False, magnetic_moment: str = 'total', comments: bool = True)

Writes the UppASD input files to the given folder.

The created input files are the posfile, momfile and jfile. Furthermore a cell.tmp.txt file is created which contains the unit cell for easy copy pasting.

Parameters

builderBuilder

Main simulation object containing all the data

folderstr

The output folder where the files are created

fast_compare: bool, optional

When determining the magnetic entity index a fast comparison can be used where only the tags are checked, by default False

magnetic_moment: str, 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 the cell.tmp.txt, by default True