enh: enabled zak phase calculations to automatically shift for mirror… #411
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@pfebrer comments would be very welcome! |
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Perhaps making sure all the atoms coordinates fall inside the unit cell would be appropriate? Otherwise you can get nonsense results, right? |
yeah, there are only so many checks we can do, I believe there are other places where this is also important.. But assuming that all coordinates are within 1 unit-cell is sufficient and then this would work. |
… sym When the geometry is not created with mirror symmetry the Zak-phase is not correct. The coordinates must be located in origin around the mirror symmetric point which is not natural for end-users.
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… sym
When the geometry is not created with mirror symmetry the Zak-phase
is not correct. The coordinates must be located in origin around the
mirror symmetric point which is not natural for end-users.
@tfrederiksen please have a look here, comments and suggestions are most welcome.
I don't know if it should rather be an offset that is defaulting to the average position, or? Ideas?