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Looks fine, though for FriendZone to use it it'll need to be exposed to Python (https://github.com/NWChemEx/SimDE/blob/master/src/python/optimize/export_optimize.hpp) |
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Ah, missed that. I'll add it. |
ryanmrichard
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Apr 22, 2025
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🚀 [bumpr] Bumped! |
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Description
Defines property types for optimizing
AOEnergyandTotalEnergywith respect to nuclear geometry, analogous to some of the derivative types.