pybec.analysis.get_dipole_field_displaced

pybec.analysis.get_dipole_field_displaced(coords, dipole_loc=[0, 0, 0], p_vec=[0, 0, 1], q=1, d=0.1, is_angstrom=True)

Returns the electric field from a point dipole.

Parameters

• coords (dict) – Dictionary of atomic coordinates, where the keys are the element symbols, and the values are the numpy coordinate array for all atoms of that element.

• dipole_loc (list or numpy.ndarray) – The 3D coordinates of the dipole location. Ex: dipole_loc=get_centroid(coords, key=’Ag’)

• is_angstrom (bool, optional, default : True) – Indicates whether the input atomic coordinates are in Angstroms (if False, Bohr is assumed)

Returns

field – Electric field at atomic locations in a dictionary with same format as coords.

Return type

dict