quemb.molbe.scanner.Energy.kernel

Energy.kernel(mol=None, fd_info=None)

Evaluate the energy for a molecule.

Parameters:

• mol (object, optional) – Molecule at which to evaluate the energy.

• fd_info (FDinfo, optional) – Finite difference metadata describing the displacement relative to the current reference geometry.

Returns:

Total energy in Hartree

Return type:

float