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[FEATURE] Fix `cis_transition_dipole` field #14

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coltonbh opened this issue Feb 27, 2021 · 0 comments

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coltonbh commented Feb 27, 2021

Notes from conversation with Umberto:

cis_transition_dipole value is UGLY
- Currently returning an array of three values for dipoles xyz components, 4th value is magnitude of transition dipole moment. Then it contains all the 1->2 and 1->3 and 2->3 transition dipoles with their magnitudes. Needs a better structure.

Maybe fix other fields too when I do this? Look at Stefan's bespoke data fields for clues of how to potentially shape the data.

coltonbh added the enhancement label

coltonbh self-assigned this

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