get_dQ¶
- atomate2.common.schemas.defects.get_dQ(ref, distorted)[source]¶
Calculate dQ from the initial and final structures.
- Parameters:
ground (pymatgen.core.structure.Structure) – A pymatgen structure corresponding to the ground (final) state.
excited (pymatgen.core.structure.Structure) – A pymatgen structure corresponding to the excited (initial) state.
ref (Structure)
distorted (Structure)
- Returns:
The dQ value (amu^{1/2} Angstrom).
- Return type: