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  • Sebastian Ohlmann's avatar
    Use parallel eigensolver for Casida · 17392523
    Sebastian Ohlmann authored
    Use scalapack or elpa for solving the eigenproblem in the Casida run
    mode. For this, the whole parallelization is adapted to work both with
    and without scalapack/elpa.
    
    To use this feature, set CasidaUseScalapackLayout to true. With
    CasidaParallelEigensolver, one can control if the eigensolver from
    Scalapack or from ELPA should be used.
    
    Solving the eigenproblem in parallel is of advantage if the matrix size
    becomes larger than a few thousand. This parallelization can be used
    together with domain parallelization.
    
    Tests for this feature are added in the testsuite.
    17392523