def test_overlap():
"""Test equality with and without overlap"""
atoms = H2Morse()
name = 'rrmorse'
nstates = 3
rmc = ResonantRamanCalculator(atoms,
H2MorseExcitedStatesCalculator,
exkwargs={'nstates': nstates},
overlap=lambda x, y: x.overlap(y),
name=name,
txt='-')
rmc.run()
om = 1
gam = 0.1
po = Profeta(atoms,
H2MorseExcitedStates,
exkwargs={'nstates': nstates},
approximation='Placzek',
overlap=True,
name=name,
txt='-')
poi = po.get_absolute_intensities(omega=om, gamma=gam)[-1]
pr = Profeta(atoms,
H2MorseExcitedStates,
exkwargs={'nstates': nstates},
approximation='Placzek',
name=name,
txt=None)
pri = pr.get_absolute_intensities(omega=om, gamma=gam)[-1]
print('overlap', pri, poi, poi / pri)
assert pri == pytest.approx(poi, 1e-4)
def test_compare_placzek_implementation_intensities(testdir):
"""Intensities of different Placzek implementations
should be similar"""
atoms = H2Morse()
name = 'placzek'
rmc = ResonantRamanCalculator(atoms, H2MorseExcitedStatesCalculator,
overlap=lambda x, y: x.overlap(y),
name=name, txt='-')
rmc.run()
om = 1
gam = 0.1
pz = Placzek(atoms, H2MorseExcitedStates,
name=name, txt=None)
pzi = pz.get_absolute_intensities(omega=om, gamma=gam)[-1]
print(pzi, 'Placzek')
# Profeta using frozenset
pr = Profeta(atoms, H2MorseExcitedStates,
approximation='Placzek',
name=name, txt=None)
pri = pr.get_absolute_intensities(omega=om, gamma=gam)[-1]
print(pri, 'Profeta using frozenset')
assert pzi == pytest.approx(pri, 1e-3)
# Profeta using overlap
pr = Profeta(atoms, H2MorseExcitedStates,
approximation='Placzek', overlap=True,
name=name, txt=None)
pro = pr.get_absolute_intensities(omega=om, gamma=gam)[-1]
print(pro, 'Profeta using overlap')
assert pro == pytest.approx(pri, 1e-3)
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)