def test_CDSD_calc_vs_tab(verbose=True, warnings=True, *args, **kwargs):
""" Test 1: compare calculated PartFunc to the tabulated one """
from radis.misc.config import getDatabankEntries
iso = 1
database = "CDSD-HITEMP-PC"
# Compare tab to hardcoded
parfunc = getDatabankEntries(database)["parfunc"]
Qf = PartFuncCO2_CDSDtab(iso, parfunc)
assert np.isclose(Qf.at(300), 291.0447781984652, rtol=0.001)
assert np.isclose(Qf.at(3000), 114689.88454184022, rtol=0.001)
if verbose:
printm("Tested CDSD tabulated is correct: OK")
# Compare tab to calculated
energies = getDatabankEntries(database)["levels"]
levelsfmt = getDatabankEntries(database)["levelsfmt"]
Qfc = PartFuncCO2_CDSDcalc(energies[iso],
levelsfmt=levelsfmt,
isotope=iso,
use_cached=True)
assert np.isclose(Qf.at(300), Qfc.at(300), rtol=0.001)
assert np.isclose(Qf.at(3000), Qfc.at(3000), rtol=0.001)
if verbose:
printm("Tested CDSD Q_calc vs Q_tab give same output: OK")
return True
def test_CDSD_calc_vs_ref(warnings=True, verbose=True, *args, **kwargs):
"""Test partition functions calculated with CDSD energy levels against
hardcoded values"""
from radis.misc.config import getDatabankEntries
iso = 1
energies = getDatabankEntries("CDSD-HITEMP-PC")["levels"]
levelsfmt = getDatabankEntries("CDSD-HITEMP-PC")["levelsfmt"]
Qf = PartFuncCO2_CDSDcalc(
energy_levels=energies[iso],
isotope=iso,
use_cached=True,
levelsfmt=levelsfmt,
)
assert np.isclose(Qf.at(300), 291.0447781984652, rtol=0.001)
assert np.isclose(Qf.at(3000), 114689.88454184022, rtol=0.001)
assert np.isclose(Qf.at_noneq(300, 300), 291.0447781984652, rtol=0.001)
assert np.isclose(Qf.at_noneq(3000, 3000), 114689.88454184022, rtol=0.001)
assert np.isclose(
Qf.at_noneq(3000,
3000,
overpopulation={"(0,1)": 3},
returnQvibQrot=True)[0],
120053.34252537244,
rtol=0.001,
)
if verbose:
printm("Tested Q_CDSD values are correct : OK")
def test_CDSD_calc_vs_ref(warnings=True, verbose=True, *args, **kwargs):
''' Test partition functions calculated with CDSD energy levels against
hardcoded values '''
from radis.misc.config import getDatabankEntries
iso = 1
try:
energies = getDatabankEntries('CDSD-HITEMP-PC')['levels']
levelsfmt = getDatabankEntries('CDSD-HITEMP-PC')['levelsfmt']
Qf = PartFuncCO2_CDSDcalc(energy_levels=energies[iso],
isotope=iso,
use_cached=True,
levelsfmt=levelsfmt)
assert np.isclose(Qf.at(300), 291.0447781984652, rtol=0.001)
assert np.isclose(Qf.at(3000), 114689.88454184022, rtol=0.001)
assert np.isclose(Qf.at_noneq(300, 300), 291.0447781984652, rtol=0.001)
assert np.isclose(Qf.at_noneq(3000, 3000),
114689.88454184022,
rtol=0.001)
assert np.isclose(Qf.at_noneq(3000,
3000,
overpopulation={'(0,1)': 3},
returnQvibQrot=True)[0],
120053.34252537244,
rtol=0.001)
if verbose:
printm('Tested Q_CDSD values are correct : OK')
return True
except DatabankNotFound as err:
assert IgnoreMissingDatabase(err, __file__, warnings)
def test_reduced_CDSD_calc_noneq(verbose=True, warnings=True, *args, **kwargs):
""" Compare calculated partition function at equilibrium and nonequilibrium
using the CDSD-format """
from radis.misc.config import getDatabankEntries
iso = 1
database = "HITEMP-CO2-HAMIL-TEST"
# Compare tab to calculated
energies = getDatabankEntries(database)["levels"]
levelsfmt = getDatabankEntries(database)["levelsfmt"]
Qfc = PartFuncCO2_CDSDcalc(
energies[iso],
levelsfmt=levelsfmt,
isotope=iso,
use_cached=True,
verbose=verbose,
)
assert np.isclose(Qfc.at(300),
Qfc.at_noneq_3Tvib((300, 300, 300), 300),
rtol=0.001)
if verbose:
printm(
"Tested CDSD Q_calc at equilibrium and nonequilibrium give same output: OK"
)
def test_CDSD_calc_vs_tab(verbose=True, warnings=True, *args, **kwargs):
''' Test 1: compare calculated PartFunc to the tabulated one '''
from radis.misc.config import getDatabankEntries
try:
iso = 1
database = 'CDSD-HITEMP-PC'
# Compare tab to hardcoded
parfunc = getDatabankEntries(database)['parfunc']
Qf = PartFuncCO2_CDSDtab(iso, parfunc)
assert np.isclose(Qf.at(300), 291.0447781984652, rtol=0.001)
assert np.isclose(Qf.at(3000), 114689.88454184022, rtol=0.001)
if verbose:
printm('Tested CDSD tabulated is correct: OK')
# Compare tab to calculated
energies = getDatabankEntries(database)['levels']
levelsfmt = getDatabankEntries(database)['levelsfmt']
Qfc = PartFuncCO2_CDSDcalc(energies[iso], levelsfmt=levelsfmt, isotope=iso, use_cached=True)
assert np.isclose(Qf.at(300), Qfc.at(300), rtol=0.001)
assert np.isclose(Qf.at(3000), Qfc.at(3000), rtol=0.001)
if verbose:
printm('Tested CDSD Q_calc vs Q_tab give same output: OK')
return True
except DatabankNotFound as err:
assert IgnoreMissingDatabase(err, __file__, warnings)
def test_recompute_Q_from_QvibQrot_CDSD_PC(verbose=True,
warnings=True,
*args,
**kwargs):
'''
Calculate vibrational and rotational partition functions:
- in CDSD with (p,c) convention for vibrational levels
- under nonequilibrium
Recompute total 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)
'''
from radis.misc.config import getDatabankEntries
iso = 1
try:
energies = getDatabankEntries('CDSD-HITEMP-PC')['levels']
levelsfmt = getDatabankEntries('CDSD-HITEMP-PC')['levelsfmt']
Tvib = 1500
Trot = 300
Qf = PartFuncCO2_CDSDcalc(energies[iso],
isotope=iso,
use_cached=True,
levelsfmt=levelsfmt)
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
except DatabankNotFound as err:
assert IgnoreMissingDatabase(err, __file__, warnings)
def test_reduced_CDSD_calc_noneq(verbose=True, warnings=True, *args, **kwargs):
"""Compare calculated partition function at equilibrium and nonequilibrium
using the CDSD-format
Examples
--------
assert Qfc.at(300) != Qfc.at_noneq_3Tvib((300, 300, 300), 300)
After redefining Evib so that Evib + Erot = E:
assert np.isclose(Qfc.at(300), Qfc.at_noneq(300, 300), rtol=0.001)
assert np.isclose(Qfc.at(300), Qfc.at_noneq_3Tvib((300, 300, 300), 300), rtol=0.001)
"""
from radis.misc.config import getDatabankEntries
from radis.test.utils import define_Evib_as_sum_of_Evibi
iso = 1
database = "HITEMP-CO2-HAMIL-TEST"
# Compare tab to calculated
energies = getDatabankEntries(database)["levels"]
levelsfmt = getDatabankEntries(database)["levelsfmt"]
Qfc = PartFuncCO2_CDSDcalc(
energies[iso],
levelsfmt=levelsfmt,
isotope=iso,
use_cached=True,
verbose=verbose,
)
# Note that partition functions are not equal because some of the energy
# goes in coupling terms in the Hamiltonian formulation
assert Qfc.at(300) != Qfc.at_noneq_3Tvib((300, 300, 300), 300)
# Below we redefine Evib so that Evib + Erot = E
define_Evib_as_sum_of_Evibi(Qfc.df)
# New Test:
assert np.isclose(Qfc.at(300), Qfc.at_noneq(300, 300), rtol=0.001)
assert np.isclose(Qfc.at(300),
Qfc.at_noneq_3Tvib((300, 300, 300), 300),
rtol=0.001)
def test_reduced_CDSD_calc_vs_tab(verbose=True,
warnings=True,
*args,
**kwargs):
"""Test 1: compare calculated PartFunc to the tabulated one
Version where we use the reduced set of CO2 levels (< 3000 cm-1)"""
from radis.misc.config import getDatabankEntries
iso = 1
database = "HITEMP-CO2-HAMIL-TEST"
# Compare tab to hardcoded
parfunc = getDatabankEntries(database)["parfunc"]
Qf = PartFuncCO2_CDSDtab(iso, parfunc)
assert np.isclose(Qf.at(300), 291.0447781984652, rtol=0.001)
assert np.isclose(Qf.at(3000), 114689.88454184022, rtol=0.001)
if verbose:
printm("Tested CDSD tabulated is correct: OK")
# Compare tab to calculated
energies = getDatabankEntries(database)["levels"]
levelsfmt = getDatabankEntries(database)["levelsfmt"]
Qfc = PartFuncCO2_CDSDcalc(
energies[iso],
levelsfmt=levelsfmt,
isotope=iso,
use_cached=True,
verbose=verbose,
)
assert np.isclose(
Qf.at(300), Qfc.at(300), rtol=0.01
) # reduced rtol to accommodate for the reduced set of levels in the test set
# assert np.isclose(Qf.at(3000), Qfc.at(3000), rtol=0.001) # of course doesnt work with the reduced set of levels in the test set
if verbose:
printm("Tested CDSD Q_calc vs Q_tab give same output: OK")