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_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_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 rrname(atoms):
"""Prepare the Resonant Raman calculation"""
name = 'rrmorse'
with ResonantRamanCalculator(atoms, H2MorseExcitedStatesCalculator,
overlap=lambda x, y: x.overlap(y),
name=name, txt='-') as rmc:
rmc.run()
return name
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)
from ase.calculators.h2morse import (H2Morse, H2MorseExcitedStatesCalculator)
from ase.vibrations.resonant_raman import ResonantRamanCalculator
atoms = H2Morse()
rmc = ResonantRamanCalculator(atoms,
H2MorseExcitedStatesCalculator,
overlap=lambda x, y: x.overlap(y))
rmc.run()
from ase.vibrations.resonant_raman import ResonantRamanCalculator
from gpaw.cluster import Cluster
from gpaw import GPAW, FermiDirac
from gpaw.lrtddft import LrTDDFT
h = 0.25
atoms = Cluster('relaxed.traj')
atoms.minimal_box(3.5, h=h)
# relax the molecule
calc = GPAW(h=h, occupations=FermiDirac(width=0.1),
eigensolver='cg', symmetry={'point_group': False},
nbands=10, convergence={'eigenstates': 1.e-5,
'bands': 4})
atoms.calc = calc
# use only the 4 converged states for linear response calculation
rmc = ResonantRamanCalculator(atoms, LrTDDFT,
exkwargs={'restrict': {'jend': 3}})
rmc.run()
from gpaw.cluster import Cluster
from gpaw import GPAW, FermiDirac
from gpaw.lrtddft import LrTDDFT
from gpaw.analyse.overlap import Overlap
h = 0.25
atoms = Cluster('relaxed.traj')
atoms.minimal_box(3.5, h=h)
# relax the molecule
calc = GPAW(h=h,
occupations=FermiDirac(width=0.1),
symmetry={'point_group': False},
nbands=10,
convergence={
'eigenstates': 1.e-5,
'bands': 4
})
atoms.calc = calc
# use only the 4 converged states for linear response calculation
rmc = ResonantRamanCalculator(atoms,
LrTDDFT,
name='rroverlap',
exkwargs={'restrict': {
'jend': 3
}},
overlap=lambda x, y: Overlap(x).pseudo(y)[0])
rmc.run()