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# fmt: off
"""
Test Placzek and Albrecht resonant Raman implementations
"""
from pathlib import Path
import pytest
from ase.calculators.h2morse import (
H2Morse,
H2MorseExcitedStates,
H2MorseExcitedStatesCalculator,
)
from ase.vibrations.albrecht import Albrecht
from ase.vibrations.placzek import Profeta
from ase.vibrations.resonant_raman import ResonantRamanCalculator
def test_compare_placzek_albrecht_intensities(testdir):
atoms = H2Morse()
name = 'rrmorse'
with ResonantRamanCalculator(atoms, H2MorseExcitedStatesCalculator,
overlap=lambda x, y: x.overlap(y),
name=name, txt='-') as rmc:
rmc.run()
# check overlap files to be at the correct place
assert (Path(name) / 'eq.ov.npy').is_file()
# check that there are no leftover files
assert len([x for x in Path(name).parent.iterdir()]) == 1
om = 1
gam = 0.1
pri, ali = 0, 0
"""Albrecht A and P-P are approximately equal"""
with Profeta(atoms, H2MorseExcitedStates,
name=name, overlap=True,
approximation='p-p', txt=None) as pr:
pri = pr.get_absolute_intensities(omega=om, gamma=gam)[-1]
with Albrecht(atoms, H2MorseExcitedStates,
name=name, overlap=True,
approximation='Albrecht A', txt=None) as al:
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)
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