def test_dhdpos1DNPos(self):
ha = pot1.harmonicOsc(x_shift=-5)
hb = pot1.harmonicOsc(x_shift=5)
setattr(ha, "nDim", 1)
setattr(hb, "nDim", 1)
positions = [5, -5, 2, 0]
expected_result = np.array(
[[[10.], [0.], [10.]], [[0.], [0.], [0.]],
[[7.], [1.0862069], [5.9137931]], [[5.], [2.5], [2.5]]],
ndmin=2)
potential = pot.envelopedPotential(V_is=[ha, hb])
dhdpos = potential.dhdpos(positions)
self.assertEqual(
type(expected_result),
type(dhdpos),
msg=
"returnType of potential was not correct! it should be an np.array"
)
np.testing.assert_almost_equal(desired=expected_result,
actual=dhdpos,
err_msg="The results of " +
potential.name + " are not correct!",
decimal=8)
def test_dHdlam(self):
ha = pot.harmonicOsc(k=1.0, x_shift=-5.0)
hb = pot.harmonicOsc(k=1.0, x_shift=5.0)
potential = pot.expCoupledHosc(ha=ha, hb=hb, lam=0)
positions = np.linspace(-10, 10, num=5)
# energies only for pot HA
lam = 0
potential.set_lam(lam=lam)
expected_result = np.array([
4.009080e-001, 4.009080e-001, 0.000, -5.846620e+053, -8.526387e+107
])
energies = potential.dhdlam(positions)
self.assertEqual(
type(expected_result),
type(energies),
msg=
"returnType of potential was not correct! it should be an np.array"
)
np.testing.assert_allclose(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))
def test_check_positions_1DNPosSameState_Iterable_multiPos(self):
ha = pot1.harmonicOsc(x_shift=-5)
hb = pot1.harmonicOsc(x_shift=5)
potential = pot.envelopedPotential(V_is=[ha, hb])
positions = np.array([4, 2, 3])
expected = np.array([[[4], [4]], [[2], [2]], [[3], [3]]], ndmin=3)
checked = potential._check_positions_type_multiPos(positions=positions)
#print(checked)
np.testing.assert_equal(checked, expected, "not the same sorry.")
def test_energies_1DNPos(self):
ha = pot1.harmonicOsc(x_shift=-5)
hb = pot1.harmonicOsc(x_shift=5)
potential = pot.envelopedPotential(V_is=[ha, hb])
positions = [0, 0.5, 1, 2]
expected = np.array([11.80685282, 10.11828465, 7.9999546, 4.5])
energies = potential.ene(positions)
np.testing.assert_almost_equal(energies,
expected,
err_msg="not the same sorry.",
decimal=5)
def test_check_positions1DNPos(self):
ha = pot1.harmonicOsc(x_shift=-5)
hb = pot1.harmonicOsc(x_shift=5)
potential = pot.envelopedPotential(V_is=[ha, hb])
positions = [0, 0.5, 1, 2]
expected = np.array(
[[[0], [0]], [[0.5], [0.5]], [[1], [1]], [[2], [2]]], ndmin=2)
checked = potential._check_positions_type(positions=positions)
#print(checked)
np.testing.assert_equal(checked, expected, "not the same sorry.")
energies = potential.ene(positions)
def redraw_states(self,nstates_event):
self.nstates = nstates_event["new"]
#Plotting stuff
for line in self.ax.lines:
if(line != self.eds_line):
self.ax.lines.remove(line)
del line
self.positions_state = np.arange(-4, 4*self.nstates, 0.5)
self.positions = [[x] for x in self.positions_state]
V_is=[pot.harmonicOsc(x_shift=state*4, k=10) for state in range(self.nstates)]
for state_e in [V.ene(self.positions_state) for V in V_is]:
self.ax.plot(self.positions_state, state_e, alpha=0.8, lw=5)
self.ax.set_xlim([-4,(4*self.nstates)])
#pot
self.Eoffs = self.eds_pot.Eoff_i
if(len(self.Eoffs)<self.nstates):
for x in range(len(self.Eoffs), self.nstates):
self.Eoffs.append(0)
elif(len(self.Eoffs)>self.nstates):
self.Eoffs= self.Eoffs[:self.nstates]
self.eoff_sliders_box.children=self.make_eoff_sliders(self.nstates)
self.eds_pot = potN.envelopedPotential(V_is=V_is, s=np.log10(1+(self.s**1.5/1000)), Eoff_i=self.Eoffs)
eds_enes = self.eds_pot.ene(self.positions)
self.eds_line.set_data(self.positions, eds_enes)
self.fig.canvas.draw()
self.fig.canvas.flush_events()
def test_energiesND1Pos_singlePos(self):
ha = pot1.harmonicOsc(x_shift=-5)
hb = pot1.harmonicOsc(x_shift=5)
position = [5, -5]
expected_result = 61.80685281944005
potential = pot.envelopedPotential(V_is=[ha, hb])
potential._set_singlePos_mode()
energies = potential.ene(position)
#print(energies)
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!",
decimal=8)
def test_energies(self):
fc = 1.0
x_shift = 0.0
y_shift = 0.0
positions = [0, 2, 1, 0.5]
expected_result = np.array([0, 2, 0.5, 0.125])
potential = pot.harmonicOsc(k=fc, x_shift=x_shift, y_shift=y_shift)
energies = potential.ene(positions)
self.assertEqual(
type(expected_result),
type(energies),
msg=
"returnType of potential was not correct! it should be an np.array"
)
self.assertListEqual(list(expected_result),
list(energies),
msg="The results of " + potential.name +
" are not correct!")
def test_dHdpos(self):
ha = pot.harmonicOsc(k=1.0, x_shift=-5.0)
hb = pot.harmonicOsc(k=1.0, x_shift=5.0)
potential = pot.expCoupledHosc(ha=ha, hb=hb, lam=0)
positions = np.linspace(-10, 10, num=5)
#energies only for pot HA
lam = 0
potential.set_lam(lam=lam)
expected_result = np.array([
-1304235.5118838537, 0.0, 1.9168317203608185e-05,
1.469697537672566e-10, 8.451488578640889e-16
])
energies = potential.dhdpos(positions)
##print("GOT", list(energies))
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([
-2.6622529026263318e+17, -680412108183.5752, -1304235.5118838537,
0.0, 1.9168317203608185e-05
])
potential.set_lam(lam=lam)
energies = potential.dhdpos(positions)
##print("GOT2", list(energies))
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([
-1.331126451319687e+17, -340206054091.7876, -652117.7559323427,
7.34848768836283e-11, 9.584158602226667e-06
])
potential.set_lam(lam=lam)
energies = potential.dhdpos(positions)
##print("GOT3", list(energies))
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_energies(self):
ha = pot.harmonicOsc(k=1.0, x_shift=-5.0)
hb = pot.harmonicOsc(k=1.0, x_shift=5.0)
potential = pot.expCoupledHosc(ha=ha, hb=hb, lam=0)
positions = np.linspace(-10, 10, num=5)
# energies only for pot HA
lam = 0
expected_result = np.array([12.5, 0, 12.5, 50, 112.5])
potential.set_lam(lam=lam)
energies = potential.ene(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([112.5, 50, 12.5, 0, 12.5])
potential.set_lam(lam=lam)
energies = potential.ene(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([12.78, 0.28, 12.5, 0.28, 12.78])
potential.set_lam(lam=lam)
energies = potential.ene(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.harmonicOsc()