quemb.molbe.scanner.Energy.__init__

Energy.__init__(mol, energy_func, displacement=0.0001, energy_args=None, ref_data_func=None)

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. Should optionally accept fd_info and energy_args for additional keyword arguments.

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

• energy_args (optional) – Additional keyword arguments passed to energy_func.

• ref_data_func (optional) – Callable function with signature ref_data_func(mol) -> dict returning a dictionary containing the necessary reference geometry info for energy_func. Should optionally accept additional keyword arguments.