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

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carlosevmoura opened this issue Oct 23, 2024 · 1 comment
Open

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

carlosevmoura opened this issue Oct 23, 2024 · 1 comment
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@carlosevmoura @rugwed-lokhande
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enhancement New feature or request

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@carlosevmoura
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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.

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@carlosevmoura carlosevmoura added the enhancement New feature or request label Oct 23, 2024
@rugwed-lokhande
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are you saying a flag like an "if" condition in satisfies_condition() to check if the wfn is ehci then do this?

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@rugwed-lokhande rugwed-lokhande

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@carlosevmoura @rugwed-lokhande