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"""
Test Placzek type resonant Raman implementations
"""
import pytest
from pathlib import Path
from ase.parallel import parprint, world
from ase.vibrations.vibrations import Vibrations
from ase.vibrations.resonant_raman import ResonantRamanCalculator
from ase.vibrations.placzek import Placzek, Profeta
from ase.calculators.h2morse import (H2Morse,
H2MorseExcitedStates,
H2MorseExcitedStatesCalculator)
def test_summary(testdir):
atoms = H2Morse()
rmc = ResonantRamanCalculator(atoms, H2MorseExcitedStatesCalculator)
rmc.run()
pz = Placzek(atoms, H2MorseExcitedStates)
pz.summary(1.)
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_compare_placzek_implementation_intensities(testdir):
"""Intensities of different Placzek implementations
should be similar"""
atoms = H2Morse()
name = 'placzek'
with ResonantRamanCalculator(atoms, H2MorseExcitedStatesCalculator,
overlap=lambda x, y: x.overlap(y),
name=name, txt='-') as rmc:
rmc.run()
om = 1
gam = 0.1
with Placzek(atoms, H2MorseExcitedStates,
name=name, txt=None) as pz:
pzi = pz.get_absolute_intensities(omega=om, gamma=gam)[-1]
print(pzi, 'Placzek')
# Profeta using frozenset
with Profeta(atoms, H2MorseExcitedStates,
approximation='Placzek',
name=name, txt=None) as pr:
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
with Profeta(atoms, H2MorseExcitedStates,
approximation='Placzek', overlap=True,
name=name, txt=None) as pr:
pro = pr.get_absolute_intensities(omega=om, gamma=gam)[-1]
print(pro, 'Profeta using overlap')
assert pro == pytest.approx(pri, 1e-3)
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