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_summary(testdir, rrname, atoms):
om = 1
gam = 0.1
with Albrecht(atoms, H2MorseExcitedStates,
name=rrname, overlap=True,
approximation='Albrecht B', txt=None) as ao:
ao.summary(om, gam)
with Albrecht(atoms, H2MorseExcitedStates,
name=rrname, overlap=True, combinations=2,
approximation='Albrecht A', txt=None) as ao:
ao.extended_summary(om, gam)
def test_all_states(testdir, rrname, atoms):
"""Include degenerate states"""
om = 1
gam = 0.1
with Albrecht(atoms, H2MorseExcitedStates,
name=rrname, overlap=True,
approximation='Albrecht A', txt=None) as ao:
aoi = ao.get_absolute_intensities(omega=om, gamma=gam)[-1]
with Albrecht(atoms, H2MorseExcitedStates,
name=rrname, approximation='Albrecht A', txt=None) as al:
ali = al.get_absolute_intensities(omega=om, gamma=gam)[-1]
assert ali == pytest.approx(aoi, 1e-5)
def test_one_state(testdir, rrname, atoms):
om = 1
gam = 0.1
with Albrecht(atoms, H2MorseExcitedStates,
exkwargs={'nstates': 1},
name=rrname, overlap=True,
approximation='Albrecht A', txt=None) as ao:
aoi = ao.get_absolute_intensities(omega=om, gamma=gam)[-1]
with Albrecht(atoms, H2MorseExcitedStates,
exkwargs={'nstates': 1},
name=rrname, approximation='Albrecht A', txt=None) as al:
ali = al.get_absolute_intensities(omega=om, gamma=gam)[-1]
assert ali == pytest.approx(aoi, 1e-9)
def test_multiples(testdir, rrname, atoms):
"""Run multiple vibrational excitations"""
om = 1
gam = 0.1
with Albrecht(atoms, H2MorseExcitedStates,
name=rrname, overlap=True, combinations=2,
approximation='Albrecht A', txt=None) as ao:
aoi = ao.intensity(omega=om, gamma=gam)
assert len(aoi) == 27
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)
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)
exkwargs=exkwargs,
overlap=lambda x, y: Overlap(x).pseudo(y))
pz.run()
# 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,
pr = Profeta(H2, KSSingles, gsname=gsname, exname=exname,
approximation='Placzek', txt=txt)
pri = pr.absolute_intensity(omega=om)[-1]
equal(pzi, pri, 0.1)
pr = Profeta(H2, KSSingles, gsname=gsname, exname=exname,
overlap=True,
approximation='Placzek', txt=txt)
pri = pr.absolute_intensity(omega=om)[-1]
equal(pzi, pri, 0.1)
"""Albrecht and Placzek are approximately equal"""
al = Albrecht(H2, KSSingles, gsname=gsname, exname=exname,
overlap=True,
approximation='Albrecht', txt=txt)
ali = al.absolute_intensity(omega=om)[-1]
equal(pzi, ali, 1.5)
"""Albrecht A and P-P are approximately equal"""
pr = Profeta(H2, KSSingles, gsname=gsname, exname=exname,
overlap=True,
approximation='P-P', txt=txt)
pri = pr.absolute_intensity(omega=om)[-1]
al = Albrecht(H2, KSSingles, gsname=gsname, exname=exname,
overlap=True,
approximation='Albrecht A', txt=txt)
ali = al.absolute_intensity(omega=om)[-1]