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"""
Test Placzek and Albrecht resonant Raman implementations
"""
import pytest
from ase.vibrations.resonant_raman import ResonantRamanCalculator
from ase.vibrations.placzek import Profeta
from ase.vibrations.albrecht import Albrecht
from ase.calculators.h2morse import (H2Morse,
H2MorseExcitedStates,
H2MorseExcitedStatesCalculator)
def test_compare_placzek_albrecht_intensities():
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)
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