hessian_pos

dqc.hessian_pos(qc: dqc.qccalc.base_qccalc.BaseQCCalc, unit: Optional[str] = None) → torch.Tensor[source]

Returns the Hessian of energy with respect to atomic positions.

Parameters

  • qc (BaseQCCalc) – Quantum Chemistry calculation that has run.

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

Returns

Tensor with shape (natoms * ndim, natoms * ndim) represents the Hessian of the energy with respect to the atomic position

Return type

torch.Tensor