lowest_eival_orb_hessian¶

dqc.lowest_eival_orb_hessian(qc: dqc.qccalc.base_qccalc.BaseQCCalc) → torch.Tensor[source]¶

Get the lowest eigenvalue of the orbital Hessian

Parameters: qc (BaseQCCalc) – The qc calc object that has been executed.
Returns: A single-element tensor representing the lowest eigenvalue of the Hessian of energy with respect to orbital parameters. It is useful to check the convergence stability whether it ends up in a ground state or an excited state.
Return type: torch.Tensor