def test_recompute_Q_from_QvibQrot_Dunham_Evib123_Erot(verbose=True,
warnings=True,
*args,
**kwargs):
"""Calculate vibrational and rotational partition functions:
- with Dunham expansions. Evib, Erot = (Evib1+Evib2+Evib3, Erot)
- under nonequilibrium
Calculate total rovibrational partition function, and compare
Test if partition function can be recomputed correctly from vibrational
populations and rotational partition function (note that we are in a coupled
case so partition function is not simply the product of Qvib, Qrot)
"""
iso = 1
Tvib = 1500
Trot = 300
S = Molecules["CO2"][iso]["X"]
Qf = PartFunc_Dunham(
S,
use_cached=True,
group_energy_modes_in_2T_model={
"CO2": (["Evib1", "Evib2", "Evib3"], ["Erot"])
},
)
Q = Qf.at_noneq(Tvib, Trot)
_, Qvib, dfQrot = Qf.at_noneq(Tvib, Trot, returnQvibQrot=True)
if verbose:
printm("Q", Q)
if verbose:
printm("Qvib", Qvib)
# 1) Test Q vs Q recomputed from Qrot, Qvib
# Recompute Qtot
df = dfQrot
Q2 = ((df.gvib * exp(-df.Evib * hc_k / Tvib)) * df.Qrot).sum()
# Todo: non Boltzmann case
assert np.isclose(Q, Q2)
if verbose:
printm("Tested Q vs recomputed from (Qvib, Qrot) are the same: OK")
return True
def test_Q_1Tvib_vs_Q_3Tvib(T=1500,
verbose=True,
warnings=True,
*args,
**kwargs):
"""Test if partition function calculated in 1-Tvib mode returns the same
result as partition function calculated in 3-Tvib mode
"""
b = True
# input
M = "CO2"
I = 1 # isotope
S = Molecules[M][I]["X"]
Qf = PartFunc_Dunham(S, use_cached=True)
df = Qf.df
# First make sure energies match
if not (df.Evib == df.Evib1 + df.Evib2 + df.Evib3).all():
b *= False
if warnings:
printm(
"WARNING in test_Q_1Tvib_vs_Q_3Tvib: Evib != Evib1 + Evib2 + Evib3"
)
# Then calculate Q vs Q3T
Q = Qf.at_noneq(T, T)
if verbose:
printm("Q", Q)
Q3T = Qf.at_noneq_3Tvib((T, T, T), T)
if verbose:
printm("Q3T", Q3T)
assert np.isclose(Q, Q3T)
if verbose:
printm(
"Tested Q in 1-Tvib vs Q in 3-Tvib modes (T={0:.0f}K): OK".format(
T))
return True
