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:

float