equadrupole

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

Returns the electric quadrupole moment of the system, i.e. derivative of energy w.r.t. electric field.

Parameters

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

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

Returns

Tensor representing the quadrupole moment in atomic unit in (ndim, ndim)

Return type

torch.Tensor