Fix for MagneticOrderingsWF static only #768
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fraricci
changed the title
Zhuoying
reviewed
Feb 14, 2023
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Let me know if anything else is needed here. |
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Hi @fraricci, thanks for the fix. |
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I realized that the MagneticOrderingsWF did not work properly when static = True (static calculation only).
Here it is a fix that seems to work fine.
To note that I had to code explicitly "structure is not None" in the StaticFW.
I'm not sure why, probably it's due to the fact that the structure generated
in a MagneticOrderingsWF is a TransformedStructure obj and not a standard Structure obj.
I fixed also a bug in the calculation of the total magnetization per formula unit.