Line data    Source code

       1             : # SPDX-FileCopyrightText: 2024 Pairinteraction Developers
       2             : # SPDX-License-Identifier: LGPL-3.0-or-later
       3             : 
       4           1 : from typing import Literal
       5             : 
       6           1 : import pairinteraction.real as pi
       7           1 : import pytest
       8           1 : from pairinteraction.units import ureg
       9             : 
      10             : 
      11           1 : def test_ket() -> None:
      12           1 :     ket = pi.KetAtom("Rb", n=60, l=0, j=0.5, m=0.5)
      13           1 :     assert ket.species == "Rb"
      14           1 :     assert ket.n == 60
      15           1 :     assert ket.l == 0
      16           1 :     assert pytest.approx(ket.s) == 0.5  # NOSONAR
      17           1 :     assert pytest.approx(ket.j) == 0.5  # NOSONAR
      18           1 :     assert pytest.approx(ket.m) == 0.5  # NOSONAR
      19           1 :     assert ket.parity == "even"
      20           1 :     assert ket.get_energy().units == ureg.Unit("bohr^2 electron_mass/atomic_unit_of_time^2")
      21           1 :     assert pytest.approx(ket.get_energy().magnitude) == 0.15335264334573842  # NOSONAR
      22           1 :     assert pytest.approx(ket.get_energy("GHz")) == 1009011.9215883961  # NOSONAR
      23             : 
      24           1 :     assert ket == pi.KetAtom("Rb", n=60, l=0, j=0.5, m=0.5)
      25             : 
      26           1 :     ket_odd = pi.KetAtom("Rb", n=60, l=1, j=1.5, m=-0.5)
      27           1 :     assert ket_odd.l == 1
      28           1 :     assert pytest.approx(ket_odd.f) == 1.5  # NOSONAR
      29           1 :     assert pytest.approx(ket_odd.m) == -0.5  # NOSONAR
      30           1 :     assert ket_odd.parity == "odd"
      31             : 
      32           1 :     formats: list[Literal["raw", "ket", "bra"]] = ["raw", "ket", "bra"]
      33           1 :     for fmt in formats:
      34           1 :         label = ket_odd.get_label(fmt)
      35           1 :         assert all(str(qn) in label for qn in ["Rb", 60, "P", "3/2", "-1/2"])
      36             : 
      37           1 :     assert ket_odd != ket
      38           1 :     assert ket != pi.KetAtom("Rb", n=60, l=1, j=1.5, m=0.5)
      39             : 
      40           1 :     assert ket.get_matrix_element(ket_odd, "electric_dipole", q=-1) != 0
      41           1 :     assert ket.get_matrix_element(ket_odd, "electric_dipole", q=0) == 0
      42           1 :     assert ket.get_matrix_element(ket_odd, "electric_dipole", q=+1) == 0
      43             : 
      44             : 
      45           1 : def test_ket_equal() -> None:
      46           1 :     ket1 = pi.KetAtom("Rb", n=60, l=0, j=0.5, m=0.5)
      47           1 :     ket2 = pi.KetAtom("Rb", n=60, l=0, j=0.5, m=0.5)
      48           1 :     ket3 = pi.KetAtom("Rb", n=60, l=0, j=0.5, m=-0.5)
      49           1 :     ket4 = pi.KetAtom("Rb", n=61, l=0, j=0.5, m=0.5)
      50           1 :     assert ket1 == ket2
      51           1 :     assert ket1 != ket3
      52           1 :     assert ket1 != ket4
      53             : 
      54           1 :     ket1 = pi.KetAtom("Sr88_singlet", n=60, l=1, j=1, m=0)
      55           1 :     ket2 = pi.KetAtom("Sr88_triplet", n=60, l=1, j=1, m=0)
      56           1 :     assert ket1 != ket2