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dftbplus / skprogs

Basic programs for generating Slater-Koster files for the DFTB-method
GNU Lesser General Public License v3.0
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Thread safety of anglib and problematic derived types for OMP #28

Open vanderhe opened 2 years ago

vanderhe commented 2 years ago

What is your suggested feature? Please describe. To achieve at least thread parallelization of sktwocnt, two problems should be addressed:

  1. anglib is not thread-safe and its module structure is at least questionable
  2. OMP will be unable to copy the derived integrator type in the loop over dimer distances (workaround for testing: initialize integrator within the loop --> results in overhead due to recalculated finite differences matrices)