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import pytest
from ase.build import molecule
from ase.vibrations import Infrared
from ase.test.utils import RandomCalculator
def test_folding(testdir):
"""Test that folding is consitent with intensities"""
atoms = molecule('C2H6')
atoms.calc = RandomCalculator()
ir = Infrared(atoms)
ir.run()
freqs = ir.get_frequencies().real
for folding in ['Gaussian', 'Lorentzian']:
x, y = ir.get_spectrum(start=freqs.min() - 100,
end=freqs.max() + 100,
type=folding,
normalize=True)
assert ir.intensities.sum() == pytest.approx(
y.sum() * (x[1] - x[0]), 1e-2)
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