optimal_geometry

dqc.optimal_geometry(qc: dqc.qccalc.base_qccalc.BaseQCCalc, length_unit: Optional[str] = None) → torch.Tensor

Compute the optimal atomic positions of the system.

Parameters

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

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

Returns

Tensor with shape (natoms, ndim) represents the position of atoms at the optimal geometry.

Return type

torch.Tensor