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Fix occasional optimizer failure via improved filter to accept more eigenvalues #4917

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merged 4 commits into from
Apr 29, 2024

Commits on Feb 9, 2024

  1. Fix occasional optimizer failure.

    Sometimes no eigenvalue is found from the mapping (filter and sort), which
    leads the code to select the first eigenvalue returned from the solver,
    which often sends the optimizer parameters in a very undesirable direction.
    
    The workaround is to detect the situation where no acceptable eigenvalue
    is found, and run a second filter which accepts eigenvalues above the
    current VMC energy ( H(0,0) ).
    The solution could be simpler, but the fix was chosen to keep the
    existing eigenvalue selection unchanged as much as possible.
    markdewing committed Feb 9, 2024
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Commits on Apr 29, 2024

  1. Typo + improve message

    prckent authored Apr 29, 2024
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