The Nuclei and Molecule objects can be decomposed into a bunch of functions that take labels and coordinates as arguments. I don't really see a strong reason to handle these functions through objects. This means that the Integrals constructors will now simply take labels and coordinates (str and numpy.ndarray) instead of nuclei(scfexchange.molecule.Nuclei).
The
NucleiandMoleculeobjects can be decomposed into a bunch of functions that takelabelsandcoordinatesas arguments. I don't really see a strong reason to handle these functions through objects. This means that theIntegralsconstructors will now simply takelabelsandcoordinates(strandnumpy.ndarray) instead ofnuclei(scfexchange.molecule.Nuclei).