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import pytest
from numpy.testing import assert_allclose
from ase.build import molecule
from ase.calculators.fd import calculate_numerical_forces
@pytest.mark.skip(reason='we do not know how to compile psi4')
@pytest.mark.filterwarnings('once::DeprecationWarning')
@pytest.mark.calculator_lite()
@pytest.mark.calculator('psi4')
def test_main(factory):
atoms = molecule('H2O')
atoms.rotate(30, 'x')
calc = factory.calc(basis='3-21G')
atoms.calc = calc
# Calculate forces ahead of time, compare against finite difference after
# checking the psi4-calc.dat file
atoms.get_forces()
assert_allclose(atoms.get_potential_energy(), -2056.785854116688,
rtol=1e-4, atol=1e-4)
# Test the reader
calc2 = factory.calc()
calc2.read('psi4-calc')
assert_allclose(calc2.results['energy'], atoms.get_potential_energy(),
rtol=1e-4, atol=1e-4)
assert_allclose(calc2.results['forces'], atoms.get_forces(),
rtol=1e-4, atol=1e-4)
# Compare analytical vs numerical forces
assert_allclose(atoms.get_forces(), calculate_numerical_forces(atoms),
rtol=1e-4, atol=1e-4)
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