Systems

class diatomic.systems.SingletSigmaMolecule(Ii: tuple[int | HalfInt, int | HalfInt] = (0, 0), Nmax: int = 1, Brot: float = 6.62607015e-25, Drot: float = 0.0, Ci: tuple[float, float] = (0.0, 0.0), C4: float = 0.0, C3: float = 0.0, Qi: tuple[float, float] = (0.0, 0.0), d0: float = 3.33564e-30, MuN: float = 0.0, Mui: tuple[float, float] = (0.0, 0.0), a02: dict[float, tuple[float, float]] = {})

A container to store all the necessary constants of a molecule. This can be passed around functions that need to know molecular constants to build hamiltonians, for example.

classmethod from_preset(str_name)

Loads the molecule class from a preset of constants defined in the presets dictionary.