Line data    Source code

       1             : # SPDX-FileCopyrightText: 2024 Pairinteraction Developers
       2             : # SPDX-License-Identifier: LGPL-3.0-or-later
       3             : 
       4           1 : import pytest
       5             : 
       6           1 : import pairinteraction.real as pi
       7           1 : from pairinteraction.units import ureg
       8             : 
       9             : 
      10           1 : def test_ket() -> None:
      11           1 :     ket = pi.KetAtom("Rb", n=60, l=0, j=0.5, m=0.5)
      12           1 :     assert ket.species == "Rb"
      13           1 :     assert ket.n == 60
      14           1 :     assert ket.l == 0
      15           1 :     assert pytest.approx(ket.s) == 0.5  # NOSONAR
      16           1 :     assert pytest.approx(ket.j) == 0.5  # NOSONAR
      17           1 :     assert pytest.approx(ket.m) == 0.5  # NOSONAR
      18           1 :     assert ket.parity == "even"
      19           1 :     assert ket.get_energy().units == ureg.Unit("bohr^2 electron_mass/atomic_unit_of_time^2")
      20           1 :     assert pytest.approx(ket.get_energy().magnitude) == 0.15335264334573842  # NOSONAR
      21           1 :     assert pytest.approx(ket.get_energy("GHz")) == 1009011.9215883961  # NOSONAR
      22             : 
      23           1 :     assert ket == pi.KetAtom("Rb", n=60, l=0, j=0.5, m=0.5)
      24             : 
      25           1 :     ket_odd = pi.KetAtom("Rb", n=60, l=1, j=1.5, m=-0.5)
      26           1 :     assert ket_odd.l == 1
      27           1 :     assert pytest.approx(ket_odd.f) == 1.5  # NOSONAR
      28           1 :     assert pytest.approx(ket_odd.m) == -0.5  # NOSONAR
      29           1 :     assert ket_odd.parity == "odd"
      30             : 
      31           1 :     for fmt in ["raw", "ket", "bra"]:
      32           1 :         label = ket_odd.get_label(fmt)
      33           1 :         assert all(str(qn) in label for qn in ["Rb", 60, "P", "3/2", "-1/2"])
      34             : 
      35           1 :     assert ket_odd != ket
      36           1 :     assert ket != pi.KetAtom("Rb", n=60, l=1, j=1.5, m=0.5)
      37             : 
      38           1 :     assert ket.get_matrix_element(ket_odd, "electric_dipole", q=-1) != 0
      39           1 :     assert ket.get_matrix_element(ket_odd, "electric_dipole", q=0) == 0
      40           1 :     assert ket.get_matrix_element(ket_odd, "electric_dipole", q=+1) == 0