UCISD 4-fold degeneracy problem. #2678
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Hi there, I am using the I wonder if this is the convention or something to be fixed. Thank you for your time! |
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Replies: 2 comments
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The two coefficients have utilized the convention |
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Hi @sunchong137 , thanks for raising this issue. Has it been resolved now? |
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The two coefficients have utilized the convention
i>=j, a>=b, as shown in https://github.com/pyscf/pyscf/blob/master/pyscf/ci/ucisd.py#L351 . After applying the contractionH*c, the coefficients elements ofi<j or a<bare removed by theamplitudes_to_cisdvecfunction.