import numpy as np
# ruff: noqa: E501
electron_configurations = {
"H": "1s1",
"He": "1s2",
"Li": "1s2 2s1",
"Be": "1s2 2s2",
"B": "1s2 2s2 2p1",
"C": "1s2 2s2 2p2",
"N": "1s2 2s2 2p3",
"O": "1s2 2s2 2p4",
"F": "1s2 2s2 2p5",
"Ne": "1s2 2s2 2p6",
"Na": "1s2 2s2 2p6 3s1",
"Mg": "1s2 2s2 2p6 3s2",
"Al": "1s2 2s2 2p6 3s2 3p1",
"Si": "1s2 2s2 2p6 3s2 3p2",
"P": "1s2 2s2 2p6 3s2 3p3",
"S": "1s2 2s2 2p6 3s2 3p4",
"Cl": "1s2 2s2 2p6 3s2 3p5",
"Ar": "1s2 2s2 2p6 3s2 3p6",
"K": "1s2 2s2 2p6 3s2 3p6 4s1",
"Ca": "1s2 2s2 2p6 3s2 3p6 4s2",
"Sc": "1s2 2s2 2p6 3s2 3p6 3d1 4s2",
"Ti": "1s2 2s2 2p6 3s2 3p6 3d2 4s2",
"V": "1s2 2s2 2p6 3s2 3p6 3d3 4s2",
"Cr": "1s2 2s2 2p6 3s2 3p6 3d5 4s1",
"Mn": "1s2 2s2 2p6 3s2 3p6 3d5 4s2",
"Fe": "1s2 2s2 2p6 3s2 3p6 3d6 4s2",
"Co": "1s2 2s2 2p6 3s2 3p6 3d7 4s2",
"Ni": "1s2 2s2 2p6 3s2 3p6 3d8 4s2",
"Cu": "1s2 2s2 2p6 3s2 3p6 3d10 4s1",
"Zn": "1s2 2s2 2p6 3s2 3p6 3d10 4s2",
"Ga": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p1",
"Ge": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p2",
"As": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p3",
"Se": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p4",
"Br": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p5",
"Kr": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6",
"Rb": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 5s1",
"Sr": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 5s2",
"Y": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d1 5s2",
"Zr": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d2 5s2",
"Nb": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d4 5s1",
"Mo": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d5 5s1",
"Tc": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d5 5s2",
"Ru": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d7 5s1",
"Rh": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d8 5s1",
"Pd": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10",
"Ag": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s1",
"Cd": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2",
"In": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p1",
"Sn": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p2",
"Sb": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p3",
"Te": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p4",
"I": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p5",
"Xe": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6",
"Cs": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 6s1",
"Ba": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 6s2",
"La": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 5d1 6s2",
"Ce": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f1 5d1 6s2",
"Pr": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f3 6s2",
"Nd": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f4 6s2",
"Pm": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f5 6s2",
"Sm": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f6 6s2",
"Eu": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f7 6s2",
"Gd": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f7 5d1 6s2",
"Tb": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f9 6s2",
"Dy": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f10 6s2",
"Ho": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f11 6s2",
"Er": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f12 6s2",
"Tm": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f13 6s2",
"Yb": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 6s2",
"Lu": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d1 6s2",
"Hf": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d2 6s2",
"Ta": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d3 6s2",
"W": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d4 6s2",
"Re": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d5 6s2",
"Os": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d6 6s2",
"Ir": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d7 6s2",
"Pt": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d9 6s1",
"Au": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s1",
"Hg": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2",
"Tl": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p1",
"Pb": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p2",
"Bi": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p3",
"Po": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p4",
"At": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p5",
"Rn": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6",
"Fr": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6 7s1",
"Ra": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6 7s2",
"Ac": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6 6d1 7s2",
"Th": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6 6d2 7s2",
"Pa": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6 5f2 6d1 7s2",
"U": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6 5f3 6d1 7s2",
"Np": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6 5f4 6d1 7s2",
"Pu": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6 5f6 7s2",
"Am": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6 5f7 7s2",
"Cm": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6 5f7 6d1 7s2",
"Bk": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6 5f9 7s2",
"Cf": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6 5f10 7s2",
"Es": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6 5f11 7s2",
"Fm": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6 5f12 7s2",
"Md": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6 5f13 7s2",
"No": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6 5f14 7s2",
"Lr": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6 5f14 7s2 7p1",
"Rf": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6 5f14 6d2 7s2",
"Db": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6 5f14 6d3 7s2",
"Sg": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6 5f14 6d4 7s2",
"Bh": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6 5f14 6d5 7s2",
"Hs": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6 5f14 6d6 7s2",
"Mt": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6 5f14 6d7 7s2",
"Ds": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6 5f14 6d9 7s1",
"Rg": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6 5f14 6d10 7s1",
"Cn": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6 5f14 6d10 7s2",
"Nh": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6 5f14 6d10 7s2 7p1",
"Fl": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6 5f14 6d10 7s2 7p2",
"Mc": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6 5f14 6d10 7s2 7p3",
"Lv": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6 5f14 6d10 7s2 7p4",
"Ts": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6 5f14 6d10 7s2 7p5",
"Og": "1s2 2s2 2p6 3s2 3p6 3d10 4s2 4p6 4d10 5s2 5p6 4f14 5d10 6s2 6p6 5f14 6d10 7s2 7p6",
}
azimuthal_number = {"s": 0, "p": 1, "d": 2, "f": 3, "g": 4, "h": 5, "i": 6}
azimuthal_letter = {value: key for key, value in azimuthal_number.items()}
[docs]
def config_str_to_config_tuples(config_str: str) -> list[tuple]:
config_tuples = []
for subshell_string in config_str.split(" "):
config_tuples.append(
(
int(subshell_string[0]),
azimuthal_number[subshell_string[1]],
int(subshell_string[2:]),
)
)
return config_tuples
[docs]
def config_tuples_to_config_str(config_tuples: list[tuple]) -> str:
config_str = []
for n, ell, occ in config_tuples:
config_str.append(str(n) + azimuthal_letter[ell] + str(occ))
return " ".join(config_str)
[docs]
def remove_electron_from_config_str(config_str: str, n: int, ell: int) -> str:
config_tuples = []
for shell in config_str_to_config_tuples(config_str):
if shell[:2] == (n, ell):
config_tuples.append(shell[:2] + (shell[2] - 1,))
else:
config_tuples.append(shell)
return config_tuples_to_config_str(config_tuples)
[docs]
def aufbau(n_max: int = 7) -> list[tuple[int, int, int]]:
shells = np.array([(n + m, n, m) for n in range(1, n_max) for m in range(n)])
shells = shells[np.lexsort((shells[:, 1], shells[:, 0]))][:, 1:]
return [tuple(shell) for shell in shells]
