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For example, in excited state optimisations, where currently only the final energies are parsed.
This will probably have to go into a new attribute, as changing etenergies to support this would involve adding another list layer, which is not backwards compatible.
The other excited state params and metadata['opt_state'] might also need to be looked at to make sure they're pointing to the correct excited state over the course of the optimisation (in case of excited state reordering).
The text was updated successfully, but these errors were encountered:
For example, in excited state optimisations, where currently only the final energies are parsed.
This will probably have to go into a new attribute, as changing
etenergies
to support this would involve adding another list layer, which is not backwards compatible.The other excited state params and
metadata['opt_state']
might also need to be looked at to make sure they're pointing to the correct excited state over the course of the optimisation (in case of excited state reordering).The text was updated successfully, but these errors were encountered: