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_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():
"""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_profeta_run():
atoms = H2Morse()
name = 'profeta'
pr = Profeta(atoms, H2MorseExcitedStatesAndCalculator,
gsname=name, exname=name, txt='-')
pr.run()
def test_placzek_run():
atoms = H2Morse()
name = 'placzek'
pz = Placzek(atoms, H2MorseExcitedStatesAndCalculator,
gsname=name, exname=name, txt='-')
pz.run()
def atoms():
return H2Morse()
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()