def test_overlap(testdir):
"""Test equality with and without overlap"""
atoms = H2Morse()
name = 'rrmorse'
nstates = 3
with ResonantRamanCalculator(atoms,
H2MorseExcitedStatesCalculator,
exkwargs={'nstates': nstates},
overlap=lambda x, y: x.overlap(y),
name=name,
txt='-') as rmc:
rmc.run()
om = 1
gam = 0.1
with Profeta(atoms,
H2MorseExcitedStates,
exkwargs={'nstates': nstates},
approximation='Placzek',
overlap=True,
name=name,
txt='-') as po:
poi = po.get_absolute_intensities(omega=om, gamma=gam)[-1]
with Profeta(atoms,
H2MorseExcitedStates,
exkwargs={'nstates': nstates},
approximation='Placzek',
name=name,
txt=None) as pr:
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():
"""Intensities of different Placzek implementations
should be similar"""
atoms = H2Morse()
name = 'placzek'
pz = Placzek(atoms, H2MorseExcitedStatesAndCalculator,
gsname=name, exname=name, txt=None)
pz.run()
om = 1
pzi = pz.absolute_intensity(omega=om)[-1]
# Profeta using frozenset
pr = Profeta(atoms, H2MorseExcitedStatesAndCalculator,
approximation='Placzek',
gsname=name, exname=name, txt=None)
pri = pr.absolute_intensity(omega=om)[-1]
assert pzi == pytest.approx(pri, 1e-3)
# Profeta using overlap
name = 'profeta'
pr = Profeta(atoms, H2MorseExcitedStatesAndCalculator,
approximation='Placzek',
gsname=name, exname=name,
overlap=lambda x, y: x.overlap(y),
txt=None)
pr.run()
pro = pr.absolute_intensity(omega=om)[-1]
assert pro == pytest.approx(pri, 1e-3)
def test_overlap():
"""Test equality with and without overlap"""
atoms = H2Morse()
name = 'profeta'
name = 'rrmorse'
nstates = 3
po = Profeta(atoms,
H2MorseExcitedStatesAndCalculator,
exkwargs={'nstates': nstates},
approximation='Placzek',
overlap=lambda x, y: x.overlap(y),
gsname=name,
exname=name,
txt='-')
po.run()
om = 1
poi = po.absolute_intensity(omega=om)[-1]
pr = Profeta(atoms,
H2MorseExcitedStatesAndCalculator,
exkwargs={'nstates': nstates},
approximation='Placzek',
gsname=name,
exname=name,
txt=None)
pri = pr.absolute_intensity(omega=om)[-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_profeta_run():
atoms = H2Morse()
name = 'profeta'
pr = Profeta(atoms,
H2MorseExcitedStatesAndCalculator,
gsname=name,
exname=name,
txt='-')
pr.run()
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)
# on different nodes
#overlap=lambda x, y: Overlap(x).full(y)[0],
overlap=lambda x, y: Overlap(x).pseudo(y)[0],
txt=txt)
pz.run()
# ---------------------------------------------------
# check
"""Different Placzeck implementations should agree"""
om = 5
pz = Placzek(H2, KSSingles, gsname=gsname, exname=exname, txt=txt)
pzi = pz.absolute_intensity(omega=om)[-1]
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]