def test_all_states(rrname, atoms):
"""Include degenerate states"""
om = 1
gam = 0.1
ao = Albrecht(atoms, H2MorseExcitedStates,
name=rrname, overlap=True,
approximation='Albrecht A', txt=None)
aoi = ao.get_absolute_intensities(omega=om, gamma=gam)[-1]
al = Albrecht(atoms, H2MorseExcitedStates,
name=rrname, approximation='Albrecht A', txt=None)
ali = al.get_absolute_intensities(omega=om, gamma=gam)[-1]
assert ali == pytest.approx(aoi, 1e-5)
def test_one_state(rrname, atoms):
om = 1
gam = 0.1
ao = Albrecht(atoms, H2MorseExcitedStates,
exkwargs={'nstates': 1},
name=rrname, overlap=True,
approximation='Albrecht A', txt=None)
aoi = ao.get_absolute_intensities(omega=om, gamma=gam)[-1]
al = Albrecht(atoms, H2MorseExcitedStates,
exkwargs={'nstates': 1},
name=rrname, approximation='Albrecht A', txt=None)
ali = al.get_absolute_intensities(omega=om, gamma=gam)[-1]
assert ali == pytest.approx(aoi, 1e-9)
def test_compare_placzek_albrecht_intensities(testdir):
atoms = H2Morse()
name = 'rrmorse'
rmc = ResonantRamanCalculator(atoms,
H2MorseExcitedStatesCalculator,
overlap=lambda x, y: x.overlap(y),
name=name,
txt='-')
rmc.run()
om = 1
gam = 0.1
pri, ali = 0, 0
"""Albrecht A and P-P are approximately equal"""
pr = Profeta(atoms,
H2MorseExcitedStates,
name=name,
overlap=True,
approximation='p-p',
txt=None)
pri = pr.get_absolute_intensities(omega=om, gamma=gam)[-1]
al = Albrecht(atoms,
H2MorseExcitedStates,
name=name,
overlap=True,
approximation='Albrecht A',
txt=None)
ali = al.get_absolute_intensities(omega=om, gamma=gam)[-1]
print('pri, ali', pri, ali)
assert pri == pytest.approx(ali, 1e-2)
"""Albrecht B+C and Profeta are approximately equal"""
pr.approximation = 'Profeta'
pri = pr.get_absolute_intensities(omega=om, gamma=gam)[-1]
al.approximation = 'Albrecht BC'
ali = al.get_absolute_intensities(omega=om, gamma=gam)[-1]
print('pri, ali', pri, ali)
assert pri == pytest.approx(ali, 1e-2)
"""Albrecht and Placzek are approximately equal"""
pr.approximation = 'Placzek'
pri = pr.get_absolute_intensities(omega=om, gamma=gam)[-1]
al.approximation = 'Albrecht'
ali = al.get_absolute_intensities(omega=om, gamma=gam)[-1]
print('pri, ali', pri, ali)
assert pri == pytest.approx(ali, 1e-2)