ENH: Inconsistency when testings spin and seniority in ehCI wavefunctions

mqcomplab / Fanpy

Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in electronic structure theory.

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ENH: Inconsistency when testings spin and seniority in ehCI wavefunctions #15

Open carlosevmoura opened 1 month ago

carlosevmoura commented 1 month ago

Describe the new feature:

The actual fanpy.tools.satisfies_conditions function cannot correctly assign valid spins and seniorities for SDs in extended-hierarchy CI wavefunctions.****

How would you implement this feature?

I plan to add a flag as an argument in fanpy.tools.satisfies_conditions and fanpy.tools.sd_lists to hierarchy constructions and check conditions properly. It also requires changes in the ehCI wavefunctions actually implemented.

Additional comments:

No response

rugwed-lokhande commented 1 month ago

are you saying a flag like an "if" condition in satisfies_condition() to check if the wfn is ehci then do this?