Example #1
0
    def read_orbfile_stream(cls, stream: TextIO):
        version, orbs, spin_orbs = _read_header(stream)

        if spin_orbs:
            raise FileFormat('File represents spin orbitals')

        coeff, occ, energy, idx = _read_spatial_orbs(stream, orbs, version)
        return cls(orbs, coeff, occ, energy, idx)
Example #2
0
    def read_orbfile(cls, path: PathLike):
        with open(path, 'r') as f:
            version, orbs, spin_orbs = _read_header(f)

            if not spin_orbs:
                raise FileFormat('File represents spatial orbitals.')

            coeff, occ, energy, idx = _read_spin_orbs(f, orbs, version)
        return cls(orbs, coeff, occ, energy, idx)