if i in Freq:
Freq.remove(i)
## get the strucuter from the output file
struc = read(log_file,format='gaussian-out')
## get the ideal gas limit thermodynamic values
thermo = IdealGasThermo(vib_energies=Freq, potentialenergy=scf_energy_eV,
atoms=struc, geometry=shape,
symmetrynumber=symnum, spin=spin)
print "Ideal Gas Limit"
ZPE = thermo.get_ZPE_correction()
H = thermo.get_enthalpy(temperature=temp)
S = thermo.get_entropy(temperature=temp,pressure=pres)
G = thermo.get_gibbs_energy(temperature=temp,pressure=pres)
print " "
print "ZPE correction (ZPE) = ", ZPE, " eV"
print "Ethalpy (H) = ", H, " eV"
print "Entropy (S) = ", S, " eV/K"
print "Gibbs Energy (G) = ", G, " eV"
## get the harmonic limit thermodynamic values
thermo = HarmonicThermo(vib_energies=Freq, potentialenergy=scf_energy_eV)
print
print "Harmonic Approximation"
ZPE = thermo.get_ZPE_correction()
class TestStatMech(unittest.TestCase):
def setUp(self):
unittest.TestCase.setUp(self)
# Testing Ideal Gas Model
CO2 = molecule('CO2')
CO2_pMuTT_parameters = {
'name': 'CO2',
'trans_model': trans.IdealTrans,
'n_degrees': 3,
'molecular_weight': get_molecular_weight('CO2'),
'rot_model': rot.RigidRotor,
'rot_temperatures': rot.get_rot_temperatures_from_atoms(CO2,
geometry='linear'),
'geometry': 'linear',
'symmetrynumber': 2,
'elec_model': elec.IdealElec,
'potentialenergy': -22.994202,
'spin': 0.,
'vib_model': vib.HarmonicVib,
'vib_wavenumbers': [3360., 954., 954., 1890.],
}
CO2_ase_parameters = {
'atoms': CO2,
'potentialenergy': -22.994202,
'vib_energies': [c.wavenumber_to_energy(x)
for x in CO2_pMuTT_parameters['vib_wavenumbers']],
'geometry': 'linear',
'symmetrynumber': 2,
'spin': 0.
}
self.CO2_pMuTT = StatMech(**CO2_pMuTT_parameters)
self.CO2_ASE = IdealGasThermo(**CO2_ase_parameters)
self.T0 = c.T0('K') # K
self.P0 = c.P0('Pa')
self.V0 = c.V0('m3')
def test_get_q(self):
np.testing.assert_almost_equal(
self.CO2_pMuTT.get_q(T=self.T0, ignore_q_elec=True, V=self.V0),
6.083051624373337e+25)
def test_get_CvoR(self):
np.testing.assert_almost_equal(
self.CO2_pMuTT.get_CvoR(T=self.T0, V=self.V0),
2.9422622359004853)
def test_get_Cv(self):
np.testing.assert_almost_equal(
self.CO2_pMuTT.get_Cv(T=self.T0, V=self.V0, units='J/mol/K'),
2.9422622359004853*c.R('J/mol/K'))
def test_get_CpoR(self):
np.testing.assert_almost_equal(
self.CO2_pMuTT.get_CpoR(T=self.T0, V=self.V0),
3.9422622359004853)
def test_get_Cp(self):
np.testing.assert_almost_equal(
self.CO2_pMuTT.get_Cp(T=self.T0, V=self.V0, units='J/mol/K'),
3.9422622359004853*c.R('J/mol/K'))
def test_get_EoRT(self):
np.testing.assert_almost_equal(
self.CO2_pMuTT.get_EoRT(T=self.T0),
-894.97476277965)
np.testing.assert_almost_equal(
self.CO2_pMuTT.get_EoRT(T=self.T0, include_ZPE=True),
-877.703643641077)
def test_get_E(self):
np.testing.assert_almost_equal(
self.CO2_pMuTT.get_E(T=self.T0, units='J/mol'),
-894.97476277965*c.R('J/mol/K')*self.T0)
np.testing.assert_almost_equal(
self.CO2_pMuTT.get_E(T=self.T0, units='J/mol', include_ZPE=True),
-877.703643641077*c.R('J/mol/K')*self.T0, decimal=2)
def test_get_UoRT(self):
np.testing.assert_almost_equal(
self.CO2_pMuTT.get_UoRT(T=self.T0, V=self.V0),
-875.1095022368354)
def test_get_U(self):
np.testing.assert_almost_equal(
self.CO2_pMuTT.get_U(T=self.T0, V=self.V0, units='J/mol'),
-875.1095022368354*c.R('J/mol/K')*self.T0)
def test_get_HoRT(self):
expected_HoRT_CO2 = \
self.CO2_ASE.get_enthalpy(temperature=self.T0, verbose=False) \
/ c.R('eV/K')/self.T0
calc_HoRT_CO2 = self.CO2_pMuTT.get_HoRT(T=self.T0)
np.testing.assert_almost_equal(expected_HoRT_CO2, calc_HoRT_CO2)
def test_get_H(self):
expected_H_CO2 = \
self.CO2_ASE.get_enthalpy(temperature=self.T0, verbose=False)
calc_H_CO2 = self.CO2_pMuTT.get_H(T=self.T0, units='eV')
np.testing.assert_almost_equal(expected_H_CO2, calc_H_CO2)
def test_get_SoR(self):
expected_SoR_CO2 = \
self.CO2_ASE.get_entropy(temperature=self.T0, pressure=self.P0,
verbose=False)/c.R('eV/K')
calc_SoR_CO2 = self.CO2_pMuTT.get_SoR(T=self.T0, V=self.V0)
np.testing.assert_almost_equal(expected_SoR_CO2, calc_SoR_CO2, 3)
def test_get_S(self):
expected_S_CO2 = \
self.CO2_ASE.get_entropy(temperature=self.T0, pressure=self.P0,
verbose=False)
calc_S_CO2 = self.CO2_pMuTT.get_S(
T=self.T0,
V=self.V0,
units='eV/K')
np.testing.assert_almost_equal(expected_S_CO2, calc_S_CO2, 1)
def test_get_FoRT(self):
np.testing.assert_almost_equal(
self.CO2_pMuTT.get_FoRT(T=self.T0, V=self.V0),
-900.5899966269182)
def test_get_F(self):
np.testing.assert_almost_equal(
self.CO2_pMuTT.get_F(T=self.T0, V=self.V0, units='J/mol'),
-900.5899966269182*c.R('J/mol/K')*self.T0)
def test_get_GoRT(self):
expected_GoRT_CO2 = \
self.CO2_ASE.get_gibbs_energy(temperature=self.T0,
pressure=self.P0,
verbose=False)/c.R('eV/K')/self.T0
calc_GoRT_CO2 = self.CO2_pMuTT.get_GoRT(T=self.T0, V=self.V0)
np.testing.assert_almost_equal(expected_GoRT_CO2, calc_GoRT_CO2, 3)
def test_get_G(self):
expected_G_CO2 = \
self.CO2_ASE.get_gibbs_energy(temperature=self.T0,
pressure=self.P0,
verbose=False)
calc_G_CO2 = self.CO2_pMuTT.get_G(
T=self.T0,
V=self.V0,
units='eV')
np.testing.assert_almost_equal(expected_G_CO2, calc_G_CO2, 5)
class TestStatMech(unittest.TestCase):
def setUp(self):
unittest.TestCase.setUp(self)
# Testing Ideal Gas Model
CO2 = molecule('CO2')
CO2_PyMuTT_parameters = {
'trans_model':
trans.IdealTrans,
'n_degrees':
3,
'molecular_weight':
get_molecular_weight('CO2'),
'rot_model':
rot.RigidRotor,
'rot_temperatures':
rot.get_rot_temperatures_from_atoms(CO2, geometry='linear'),
'geometry':
'linear',
'symmetrynumber':
2,
'elec_model':
elec.IdealElec,
'potentialenergy':
-22.994202,
'spin':
0.,
'vib_model':
vib.HarmonicVib,
'vib_wavenumbers': [3360., 954., 954., 1890.],
}
CO2_ase_parameters = {
'atoms': CO2,
'potentialenergy': -22.994202,
'vib_energies': [c.wavenumber_to_energy(x) \
for x in CO2_PyMuTT_parameters['vib_wavenumbers']],
'geometry':'linear',
'symmetrynumber': 2,
'spin': 0.
}
self.CO2_PyMuTT = StatMech(**CO2_PyMuTT_parameters)
self.CO2_ASE = IdealGasThermo(**CO2_ase_parameters)
self.T0 = c.T0('K') # K
self.P0 = c.P0('Pa')
self.V0 = c.V0('m3')
def test_get_q(self):
self.assertAlmostEqual(
self.CO2_PyMuTT.get_q(T=self.T0, ignore_q_elec=True, V=self.V0),
6.083051624373337e+25)
def test_get_CvoR(self):
self.assertAlmostEqual(self.CO2_PyMuTT.get_CvoR(T=self.T0, V=self.V0),
2.9422622359004853)
def test_get_CpoR(self):
self.assertAlmostEqual(self.CO2_PyMuTT.get_CpoR(T=self.T0, V=self.V0),
3.9422622359004853)
def test_get_UoRT(self):
self.assertAlmostEqual(self.CO2_PyMuTT.get_UoRT(T=self.T0, V=self.V0),
-875.1095022368354)
def test_get_HoRT(self):
expected_HoRT_CO2 = \
self.CO2_ASE.get_enthalpy(temperature=self.T0, verbose=False) \
/c.R('eV/K')/self.T0
calc_HoRT_CO2 = self.CO2_PyMuTT.get_HoRT(T=self.T0)
self.assertTrue(np.isclose(expected_HoRT_CO2, calc_HoRT_CO2))
def test_get_SoR(self):
expected_SoR_CO2 = \
self.CO2_ASE.get_entropy(temperature=self.T0, pressure=self.P0,
verbose=False)/c.R('eV/K')
calc_SoR_CO2 = self.CO2_PyMuTT.get_SoR(T=self.T0, V=self.V0)
self.assertTrue(np.isclose(expected_SoR_CO2, calc_SoR_CO2))
def test_get_AoRT(self):
self.assertAlmostEqual(self.CO2_PyMuTT.get_AoRT(T=self.T0, V=self.V0),
-900.5899966269182)
def test_get_GoRT(self):
expected_GoRT_CO2 = \
self.CO2_ASE.get_gibbs_energy(temperature=self.T0, pressure=self.P0,
verbose=False)/c.R('eV/K')/self.T0
calc_GoRT_CO2 = self.CO2_PyMuTT.get_GoRT(T=self.T0, V=self.V0)
self.assertTrue(np.isclose(expected_GoRT_CO2, calc_GoRT_CO2))
