pybec.analysis.infer_local_field¶

pybec.analysis.infer_local_field(for_0, for_1, z_exp, e_ext=0.001, e_field_direction=[0, 0, 1])[source]¶

Calculate the born effective charges for an array of ions.

Parameters

for_0 (dict) – Ionic forces in zero field in a dictionary where the keys are the element symbols and the values are the numpy force array for all atoms of that element.
for_1 (dict) – Ionic forces in applied efield but with clamped ions in a dictionary formatted like for_0.
z_exp (dict) – Expected born effective charge for each element type from a matrix-only calculation. Keys are element symbols, and values are expected BECs.
e_ext (float, optional, default: 0.001) – The magnitude of the applied electric field (au).
e_field_direction (list, optional, default: [0,0,1]) – The 3D vector direction of the efield. Ex: [0,0,1] is an electric field in the positive z-direction.