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Add support for parsing intermediate excited state energies #1273

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oliver-s-lee opened this issue Sep 3, 2023 · 0 comments
Open

Add support for parsing intermediate excited state energies #1273

oliver-s-lee opened this issue Sep 3, 2023 · 0 comments
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@oliver-s-lee
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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).

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