def test_UtilsInertiaCheckAllRotConstUnits(self):
from opan.utils.inertia import rot_consts
from opan.const import EnumUnitsRotConst as EURC
for (u, a) in [(u, rot_consts(self.xyz.geoms[0],
self.hess.atom_masses, units=u)) for u in EURC]:
for i in range(a.shape[0]):
self.assertAlmostEqual(self.rc_units[u][i] / a[i], 1.0,
delta=1e-3,
msg="Rotational constant units '" + str(u) +
",' index '" + str(i) + "'")
def test_rot_consts(self):
import opan.utils.inertia as oui
from opan.const import PRM, EnumUnitsRotConst as EURC
rc = oui.rot_consts(self.xyz.geoms[0], self.hess.atom_masses,
EURC.INV_INERTIA)
for i in range(rc.shape[0]):
if rc[i] >= 1/(2.0*PRM.ZERO_MOMENT_TOL):
self.assertAlmostEqual(self.rc[i], rc[i],
delta=1.0,
msg="Rotational constant index '" + str(i) + "'")
else:
self.assertAlmostEqual(self.rc[i] / rc[i], 1.0,
delta=PRM.EQUAL_MOMENT_TOL,
msg="Rotational constant index '" + str(i) + "'")