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  • Nicolas Tancogne-Dejean's avatar
    Refactor and fix the iterative Kohn-Sham inversion · fe2b3c79
    Nicolas Tancogne-Dejean authored
    The eigensolver was only called once, leading to very bad convergences, making the inversion procedure
    absolutely unusable.
    The asymptotics was not properly done.
    This commits also does the following:
     - Add OpenMP support
     - Refactor and rename variables for more readability