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import pytest
import numpy as np
from ase.build import molecule
@pytest.fixture
def atoms():
return molecule('H2')
@pytest.mark.calculator('nwchem')
@pytest.mark.parametrize('charge, eref', ((-1, -24.036791014064605),
(1, -14.365500960943171)))
def test_nwchem_eigenvalues(factory, atoms, charge, eref):
atoms.calc = factory.calc(charge=charge, dft=dict(mult=2))
energy = atoms.get_potential_energy()
assert abs(energy - eref) < 0.1
# Test fix for issue 575, which caused positive eigenvalues to not parse
# correctly. Make sure at least some of the eigenvalues are positive.
# (Actually they all should be positive, but let's be less strict)
evals = atoms.calc.calc.get_eigenvalues()
assert np.any(evals > 0)
assert len(evals) == 4
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