edipole

dqc.edipole(qc: dqc.qccalc.base_qccalc.BaseQCCalc, unit: Optional[str] = 'Debye') → torch.Tensor

Returns the electric dipole moment of the system, i.e. negative derivative of energy w.r.t. electric field. The dipole is pointing from negative to positive charge.

Parameters

• qc (BaseQCCalc) – The qc calc object that has been executed.

• unit (str or None) – The returned dipole unit. If None, returns in atomic unit.

Returns

Tensor representing the dipole moment in atomic unit with shape (ndim,)

Return type

torch.Tensor