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`ElectronicStructureProblem.get_default_filter_criterion` assumes singlet spin
See original GitHub issueWhat is the expected enhancement?
Currently, the filter_criterion produced by ElectronicStructureProblem assumes a singlet spin configuration without acknowledging this. The default could be improved in this regard. There are at least two approaches to do this:
- measure the number of alpha and beta particles separately
- compare the angular momentum observable with the expected value
The former would require some deeper changes as this will also affect what auxiliary operators need to be generated by the ParticleNumber property. The latter is more straight forward but would rely on the AngularMomentum property to always be present. This second case will also (to my knowledge) not be able to differentiate particle numbers (2, 1) from (1, 2).
Issue Analytics
- State:
- Created a year ago
- Comments:7 (7 by maintainers)
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I’m interested in this one, I’ll have a look into it
Oh I see. Yes this would need to be tested. I don’t know from the top of my head