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Set initial magnetic moments #895
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pmrv
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Some nits, but generally ok with me.
Co-authored-by: Marvin Poul <poul@mpie.de>
Co-authored-by: Marvin Poul <poul@mpie.de>
pmrv
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Co-authored-by: Han <60923573+ligerzero-ai@users.noreply.github.com>
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All done - let's get this merged.
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This allow the user to set the magnetic moments via single value or
dict
:Example I
Output:
array([2, 2, 2, 1])
Example II
Output
array([1, 1, 1, 1])
Moreover, I saw that the default behaviour was setting the system non-magnetic, i.e. regardless of what was set for the magnetic moments,
structure.set_initial_magnetic_moments()
would make the structure non-magnetic. This is now disabled, i.e. if the user wants to make it non-magnetic, they are required to explicitly setstructure.set_initial_magnetic_moments(None)