chemtools.analysis.densitybased._compute_hessian

chemtools.analysis.densitybased._compute_hessian(mol, points)[source]

Compute hessian of electron density w.r.t. coordinates.

Hessian is defined as the second-order partial derivative of electron density w.r.t. coordinates.

Parameters:
  • mol (instance of IOData) – An IOData object.
  • points (np.ndarray) – Coordinates of grid points for calculating hessian.

Note

This finite difference implementation is temporary until hessian is implemented in HORTON.