def test_overlap():
name = 'rrmorse'
atoms = H2Morse()
om = 1
ao = Albrecht(atoms,
H2MorseExcitedStatesAndCalculator,
gsname=name,
exname=name,
overlap=lambda x, y: x.overlap(y),
approximation='Albrecht A',
txt=None)
ao.run()
"""One state only"""
ao = Albrecht(atoms,
H2MorseExcitedStatesAndCalculator,
exkwargs={'nstates': 1},
gsname=name,
exname=name,
overlap=True,
approximation='Albrecht A',
txt=None)
aoi = ao.absolute_intensity(omega=om)[-1]
al = Albrecht(atoms,
H2MorseExcitedStatesAndCalculator,
exkwargs={'nstates': 1},
gsname=name,
exname=name,
approximation='Albrecht A',
txt=None)
ali = al.absolute_intensity(omega=om)[-1]
assert ali == pytest.approx(aoi, 1e-9)
"""Include degenerate states"""
ao = Albrecht(atoms,
H2MorseExcitedStatesAndCalculator,
gsname=name,
exname=name,
overlap=True,
approximation='Albrecht A',
txt=None)
aoi = ao.absolute_intensity(omega=om)[-1]
al = Albrecht(atoms,
H2MorseExcitedStatesAndCalculator,
gsname=name,
exname=name,
approximation='Albrecht A',
txt=None)
ali = al.absolute_intensity(omega=om)[-1]
# XXX this test sometimes fails for 1e-5 XXX
# print(ali, aoi)
assert ali == pytest.approx(aoi, 1e-2)
def test_compare_placzek_albrecht_intensities():
atoms = H2Morse()
name = 'rrmorse'
pr = Profeta(atoms,
H2MorseExcitedStatesAndCalculator,
approximation='Placzek',
gsname=name,
exname=name,
overlap=lambda x, y: x.overlap(y),
txt=None)
pr.run()
om = 1
pri, ali = 0, 0
"""Albrecht A and P-P are approximately equal"""
pr.approximation = 'p-p'
pri = pr.absolute_intensity(omega=om)[-1]
al = Albrecht(atoms,
H2MorseExcitedStatesAndCalculator,
gsname=name,
exname=name,
overlap=True,
approximation='Albrecht A',
txt=None)
ali = al.absolute_intensity(omega=om)[-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.absolute_intensity(omega=om)[-1]
al.approximation = 'Albrecht BC'
ali = al.absolute_intensity(omega=om)[-1]
print('pri, ali', pri, ali)
assert pri == pytest.approx(ali, 1e-2)
"""Albrecht and Placzek are approximately equal"""
pr.approximation = 'Placzek'
pri = pr.absolute_intensity(omega=om)[-1]
al.approximation = 'Albrecht'
ali = al.absolute_intensity(omega=om)[-1]
print('pri, ali', pri, ali)
assert pri == pytest.approx(ali, 1e-2)
# check size
kss = KSSingles('rraman-d0.010.eq.ex.gz')
assert (len(kss) == 1)
om = 5
# Does Albrecht A work at all ?
# -----------------------------
al = Albrecht(H2,
KSSingles,
gsname=gsname,
exname=exname,
verbose=True,
overlap=True)
ai = al.absolute_intensity(omega=om)[-1]
i = al.intensity(omega=om)[-1]
# parallel
if world.size > 1 and world.rank == 0:
# single core
comm = DummyMPI()
pzsi = Albrecht(H2,
KSSingles,
gsname=gsname,
exname=exname,
comm=comm,
overlap=True,
verbose=True)
isi = pzsi.intensity(omega=om)[-1]