def test_principal_moments_of_inertia(self):
"""Testing principal moments of inertia and the principal axes for one
logfile where it is printed.
"""
data, logfile = getdatafile(DALTON, "basicDALTON-2015",
["dvb_sp_hf.out"])
nuclear = Nuclear(data)
nuclear.logger.setLevel(logging.ERROR)
ref_pmoi = []
ref_axes = []
with open(logfile.filename) as f:
for line in f:
if line.strip(
) == "Principal moments of inertia (u*A**2) and principal axes":
next(f)
next(f)
for _ in range(3):
tokens = [float(x) for x in next(f).split()[1:]]
ref_pmoi.append(tokens[0])
ref_axes.append(tokens[1:])
pmoi, axes = nuclear.principal_moments_of_inertia()
np.testing.assert_allclose(pmoi, ref_pmoi, rtol=0, atol=1.0e-4)
# The phases of the eigenvectors may be different, but they
# are still orthonormal within each set.
np.testing.assert_allclose(np.abs(axes),
np.abs(ref_axes),
rtol=0,
atol=1.0e-4)
def test_principal_moments_of_inertia(self):
"""Testing principal moments of inertia and the principal axes for one
logfile where it is printed.
"""
data, logfile = getdatafile(DALTON, "basicDALTON-2015", ["dvb_sp_hf.out"])
nuclear = Nuclear(data)
nuclear.logger.setLevel(logging.ERROR)
ref_pmoi = []
ref_axes = []
with open(logfile.filename) as f:
for line in f:
if line.strip() == "Principal moments of inertia (u*A**2) and principal axes":
next(f)
next(f)
for _ in range(3):
tokens = [float(x) for x in next(f).split()[1:]]
ref_pmoi.append(tokens[0])
ref_axes.append(tokens[1:])
pmoi, axes = nuclear.principal_moments_of_inertia()
np.testing.assert_allclose(pmoi, ref_pmoi, rtol=0, atol=1.0e-4)
# The phases of the eigenvectors may be different, but they
# are still orthonormal within each set.
np.testing.assert_allclose(np.abs(axes), np.abs(ref_axes), rtol=0, atol=1.0e-4)
def test_principal_moments_of_inertia_2(self):
"""Testing principal moments of inertia and the principal axes for one
logfile where it is printed.
This test was added as a follow-up to PR #790.
"""
data, _ = getdatafile(Gaussian, "basicGaussian16", ["dvb_ir.out"])
nuclear = Nuclear(data)
nuclear.logger.setLevel(logging.ERROR)
ref_pmoi = [390.07633792, 2635.01850639, 3025.09484431]
pmoi, _ = nuclear.principal_moments_of_inertia("amu_bohr_2")
np.testing.assert_allclose(pmoi, ref_pmoi, rtol=0, atol=1.0e-4)