def test_is_converged_all_not_converged():
"""returns False if no energies meet convergence criterion"""
tol =1e-8
e0 = [1, 1, 1, 1] # dummy
e1 = [1.10e-7, 0.80e-7, 5.0e-7, 1.0e-8]
e2 = [2.15e-7, 1.75e-7, 6.0e-7, 3.0e-8]
energies = [np.array(e0), np.array(e1), np.array(e2)]
assert not eval_pp.is_converged(energies, tol)
def test_is_converged_converged():
"""returns True if all energies meet convergence criterion"""
tol =1e-8
e0 = [1, 1, 1, 1] # dummy
e1 = [1.10e-7, 0.80e-7, 5.0e-7, 1.0e-8]
e2 = [1.15e-7, 0.75e-7, 5.0e-7, 1.5e-9]
energies = [np.array(e0), np.array(e1), np.array(e2)]
assert eval_pp.is_converged(energies, tol)
def test_is_converged_all_not_converged2():
"""
returns False if energy doesn't meet convergence criterion
but rtol is small.
"""
tol =1e-100
e1 = [1.0e-7]
e2 = [1.0000001e-7]
energies = [np.array(e1), np.array(e2)]
assert not eval_pp.is_converged(energies, tol)
def test_is_converged_all_not_converged():
"""returns false when only one gcut has run"""
tol =1e-8
e0 = [1, 1, 1, 1]
energies = [np.array(e0)]
assert not eval_pp.is_converged(energies, tol)