HybridFlowMaker¶

class atomate2.cp2k.flows.core.HybridFlowMaker(hybrid_functional='PBE0', initialize_with_pbe=True, pbe_maker=<function HybridFlowMaker.<lambda>>, hybrid_maker=<factory>)[source]¶

Bases: Maker

Maker to create hybrid flows.

Parameters:

hybrid_functional (str) – built-in hybrid functional to use
initialize_with_pbe (bool) – Whether or not to attach a pre-hybrid flow that can be used to kickstart the hybrid flow. This is treated differently than just stitching flows together, because of the screening done in __post_init__
pbe_maker (Maker) – Maker for the initialization
hybrid_maker (Maker) – Maker for the hybrid job

make(structure, prev_dir=None)[source]¶

Make a hybrid flow.

Parameters:

structure (.Structure) – A pymatgen structure object.
prev_dir (str or Path or None) – A previous CP2K calculation directory to copy output files from.

Returns:

A hybrid flow with a possible PBE initialization step

Return type:

Flow