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_names(testdir):
"""Test different gs vs excited name. Tests also default names."""
# do a Vibrations calculation first
atoms = H2Morse()
vib = Vibrations(atoms)
vib.run()
assert '0x-' in vib.cache
# do a Resonant Raman calculation
rmc = ResonantRamanCalculator(atoms,
H2MorseExcitedStatesCalculator,
verbose=True)
rmc.run()
# excitation files should reside in the same directory as cache files
assert (Path(rmc.name) / ('ex.eq' + rmc.exext)).is_file()
# XXX does this still make sense?
# remove the corresponding pickle file,
# then Placzek can not anymore use it for vibrational properties
key = '0x-'
assert key in rmc.cache
del rmc.cache[key] # make sure this is not used
om = 1
gam = 0.1
pz = Placzek(atoms, H2MorseExcitedStates, name='vib', exname='raman')
pzi = pz.get_absolute_intensities(omega=om, gamma=gam)[-1]
parprint(pzi, 'Placzek')
# check that work was distributed correctly
assert len(pz.myindices) <= -(-6 // world.size)
def test_summary(testdir):
atoms = H2Morse()
rmc = ResonantRamanCalculator(atoms, H2MorseExcitedStatesCalculator)
rmc.run()
pz = Placzek(atoms, H2MorseExcitedStates)
pz.summary(1.)
def test_names():
"""Test different gs vs excited name. Tests also default names."""
# do a Vibrations calculation first
atoms = H2Morse()
Vibrations(atoms).run()
assert os.path.isfile('vib.0x-.pckl')
# do a Resonant Raman calculation
rmc = ResonantRamanCalculator(atoms,
H2MorseExcitedStatesCalculator,
verbose=True)
rmc.run()
# remove the corresponding pickle file,
# then Placzek can not anymore use it for vibrational properties
assert os.path.isfile('raman.0x-.pckl')
os.remove('raman.0x-.pckl') # make sure this is not used
om = 1
gam = 0.1
pz = Placzek(atoms, H2MorseExcitedStates, name='vib', exname='raman')
pzi = pz.get_absolute_intensities(omega=om, gamma=gam)[-1]
parprint(pzi, 'Placzek')
# check that work was distributed correctly
assert len(pz.myindices) <= -(-6 // world.size)
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_placzek_run():
atoms = H2Morse()
name = 'placzek'
pz = Placzek(atoms,
H2MorseExcitedStatesAndCalculator,
gsname=name,
exname=name,
txt='-')
pz.run()
R = 0.7 # approx. experimental bond length
a = 4.0
c = 5.0
H2 = Atoms([
Atom('H', (a / 2, a / 2, (c - R) / 2)),
Atom('H', (a / 2, a / 2, (c + R) / 2))
],
cell=(a, a, c))
calc = GPAW(xc=xc, nbands=3, spinpol=False, eigensolver='rmm-diis', txt=txt)
H2.set_calculator(calc)
H2.get_potential_energy()
gsname = exname = 'rraman'
exkwargs = {'eps': 0.0, 'jend': 1}
pz = Placzek(H2, KSSingles, gsname=gsname, exname=exname, exkwargs=exkwargs)
pz.run()
# ---------------------------------------------------
# check
# check size
kss = KSSingles('rraman-d0.010.eq.ex.gz')
assert (len(kss) == 1)
om = 5
pz = Placzek(
H2,
KSSingles,
gsname=gsname,
exname=exname,
gsname = exname = 'rraman'
exkwargs={'eps':0.0, 'jend':3}
if 1:
calc = GPAW(xc=xc, nbands=7,
convergence={'bands':3},
spinpol=False, #eigensolver='rmm-diis',
txt=txt)
H2.set_calculator(calc)
#H2.get_potential_energy()
pz = Placzek(H2, KSSingles, gsname=gsname, exname=exname,
exkwargs=exkwargs,
# XXX full does not work in parallel due to boxes
# 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,