Add UHF/UKS support in Pyscf converter #4089
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ye-luo
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Test this please |
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Proposed changes
Fixes #3958
I tested the changes on the F atom and the SCF vs VMC/NoJ energies agree for UHF:
What type(s) of changes does this code introduce?
Does this introduce a breaking change?
What systems has this change been tested on?
OLCF/Andes