hessian_symmetrize

psi4.driver.qcdb.vib.hessian_symmetrize(hess, mol)

Apply Abelian symmetry of mol to Hessian hess.

Parameters

• hess (ndarray) – (3 * nat, 3 * nat) Hessian array perhaps with jitter unbecoming a symmetric molecule.

• mol (Molecule) – Molecule at which Hessian computed.

Returns

(3 * nat, 3 * nat) symmetrized Hessian array.

Return type

numpy.ndarray