HybridCellOptFlowMaker

class atomate2.cp2k.flows.core.HybridCellOptFlowMaker(hybrid_functional='PBE0', initialize_with_pbe=True, pbe_maker=<function HybridFlowMaker.<lambda>>, hybrid_maker=<factory>, name='hybrid cell opt flow')[source]

Bases: HybridFlowMaker

Maker to perform a PBE restart to hybrid cell opt flow.

Parameters:

  • name (str) – Name of the flows produced by this maker.

  • pbe_maker (.BaseCp2kMaker) – Maker to use to generate PBE restart file for hybrid calc

  • hybrid_maker (.BaseCp2kMaker) – Maker to use to generate the second relaxation.

  • hybrid_functional (str)

  • initialize_with_pbe (bool)