def test_dHdpos(self):
fc = 1.0
alpha = 1.0
gamma = 0.0
lam = 0
potential = pot.pertHarmonicOsc(fc=fc,
alpha=alpha,
gamma=gamma,
lam=lam)
positions = np.linspace(-10, 10, num=5)
#energies only for pot HA
lam = 0
potential.set_lam(lam=lam)
expected_result = np.array([-10, -5, 0, 5, 10])
energies = potential.dhdpos(positions)
self.assertEqual(
type(expected_result),
type(energies),
msg=
"returnType of potential was not correct! it should be an np.array"
)
np.testing.assert_almost_equal(
desired=expected_result,
actual=energies,
err_msg="The results of " + potential.name +
" are not correct wit lambda " + str(lam) + "!\n\tPositions: " +
str(positions) + "\n\tEnergies: " + str(energies),
decimal=2)
#energies only for pot HB
lam = 1
expected_result = np.array([-20, -10, 0, 10, 20])
potential.set_lam(lam=lam)
energies = potential.dhdpos(positions)
self.assertEqual(
type(expected_result),
type(energies),
msg=
"returnType of potential was not correct! it should be an np.array"
)
np.testing.assert_almost_equal(
desired=expected_result,
actual=energies,
err_msg="The results of " + potential.name +
" are not correct wit lambda " + str(lam) + "!\n\tPositions: " +
str(positions) + "\n\tEnergies: " + str(energies),
decimal=2)
#energies merged for pot HB and HA
lam = 0.5
expected_result = np.array([-15, -7.5, 0, 7.5, 15])
potential.set_lam(lam=lam)
energies = potential.dhdpos(positions)
self.assertEqual(
type(expected_result),
type(energies),
msg=
"returnType of potential was not correct! it should be an np.array"
)
np.testing.assert_almost_equal(
desired=expected_result,
actual=energies,
err_msg="The results of " + potential.name +
" are not correct wit lambda " + str(lam) + "!\n\tPositions: " +
str(positions) + "\n\tEnergies: " + str(energies),
decimal=2)
def test_constructor(self):
potential = pot.pertHarmonicOsc()
