quemb.molbe.scanner.Energy.__init__

Energy.__init__(mol, energy_func, displacement=0.0001)

Initialize the custom energy wrapper.

Parameters:

• mol (object) – Reference molecule.

• energy_func – Callable function with signature energy_func(mol) -> float returning the total energy in Hartree.

• displacement (float, optional) – Finite difference displacement in Bohr, default is 1e-4.