DSRG-MRPT2 PySCF implementation #1
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…t as we're inferring that from the mc object.
…right number of SA states.
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@fevangelista this PR is now ready for internal review |
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Overview
This implements the spin-free version of DSRG-MRPT2
Todos
working dumb code
Shuhang: density fitting
Shuhang: batching
Shuhang: Change V from ndarray to dictionary.
Brian: state averaging
Open-shell tests
Brian: reference relaxation
Brian: Disk MC AO2MO
Tutorial / documentation