quemb.molbe.scanner.be_frag_ref_data

quemb.molbe.scanner.be_frag_ref_data(mol, energy_args=None)

Build reference-geometry data needed by force embedding energy functions.

Parameters:

  • mol (object) – Molecule object defining the geometry, basis, charge, and spin.

  • energy_args (BEArgs, optional) – User defined arguments for BE calculation.

Returns:

Dictionary containing reference-geometry data needed by energy_be_frag. The "ref_fobj" entry stores the fragmentate object built from mol. The "ref_mybe" entry stores the BE object. The "frag_per_atom" entry stores the fragment index for each atom.

Return type:

dict