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import pytest
from ase.vibrations.resonant_raman import ResonantRamanCalculator
from ase.calculators.h2morse import (H2Morse,
H2MorseExcitedStates,
H2MorseExcitedStatesCalculator)
from ase.vibrations.albrecht import Albrecht
@pytest.fixture
def atoms():
return H2Morse()
@pytest.fixture
def rrname(atoms):
"""Prepare the Resonant Raman calculation"""
name = 'rrmorse'
rmc = ResonantRamanCalculator(atoms, H2MorseExcitedStatesCalculator,
overlap=lambda x, y: x.overlap(y),
name=name, txt='-')
rmc.run()
return name
def test_one_state(rrname, atoms):
om = 1
gam = 0.1
ao = Albrecht(atoms, H2MorseExcitedStates,
exkwargs={'nstates': 1},
name=rrname, overlap=True,
approximation='Albrecht A', txt=None)
aoi = ao.get_absolute_intensities(omega=om, gamma=gam)[-1]
al = Albrecht(atoms, H2MorseExcitedStates,
exkwargs={'nstates': 1},
name=rrname, approximation='Albrecht A', txt=None)
ali = al.get_absolute_intensities(omega=om, gamma=gam)[-1]
assert ali == pytest.approx(aoi, 1e-9)
def test_all_states(rrname, atoms):
"""Include degenerate states"""
om = 1
gam = 0.1
ao = Albrecht(atoms, H2MorseExcitedStates,
name=rrname, overlap=True,
approximation='Albrecht A', txt=None)
aoi = ao.get_absolute_intensities(omega=om, gamma=gam)[-1]
al = Albrecht(atoms, H2MorseExcitedStates,
name=rrname, approximation='Albrecht A', txt=None)
ali = al.get_absolute_intensities(omega=om, gamma=gam)[-1]
assert ali == pytest.approx(aoi, 1e-5)
def test_multiples(rrname, atoms):
"""Run multiple vibrational excitations"""
om = 1
gam = 0.1
ao = Albrecht(atoms, H2MorseExcitedStates,
name=rrname, overlap=True, combinations=2,
approximation='Albrecht A', txt=None)
aoi = ao.intensity(omega=om, gamma=gam)
assert len(aoi) == 27
def test_summary(rrname, atoms):
om = 1
gam = 0.1
ao = Albrecht(atoms, H2MorseExcitedStates,
name=rrname, overlap=True,
approximation='Albrecht B', txt=None)
ao.summary(om, gam)
ao = Albrecht(atoms, H2MorseExcitedStates,
name=rrname, overlap=True, combinations=2,
approximation='Albrecht A', txt=None)
ao.extended_summary(om, gam)
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