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babbush / HistoricalFermiLib

This is repo where we developed FermiLib, which then became OpenFermion
Apache License 2.0
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Cc amplitudes #59

Closed jarrodmcc closed 7 years ago

jarrodmcc commented 7 years ago

Fixed outdated references to molecular_operators that were allowed because of very old pyc files lingering. Added line to precommit tests to remove pyc files to prevent this in the future.

babbush commented 7 years ago

I merged this pull request without issue. However, I actually do have a suggestion. I think it is better to store the coupled cluster amplitudes in a saved numpy array which is then loaded whenever they are needed using a function in molecular_data called "get_cc_amplitudes". Look at the scheme we employ for storing integrals, for instance. The reasoning here is that we don't want the cc amplitudes to need to load every time we load anything about a molecule, because many times you won't need the cc amplitudes and they are expensive to load. Of course, this whole scheme is somewhat changing as we are moving to HDF5. So perhaps it is best to wait.