def test_herzberg_coefficients_CO2_json(verbose=True, *args, **kwargs):
''' Check that default coefficients are found correctly
'''
# @dev: update this test if we ever are to change the default Herzberg
# coeffs in CO2/molecules_data.json
assert set(get_herzberg_coefficients('CO2', 1, 'X1SIGu+')) == set(
['we1', 'we2', 'we3', 'wexe1', 'wexe2', 'wexe3', 'Be', 'De', 'He'])
if verbose:
print(('Herzberg coefficients defined for CO2(X)(iso=1):',
get_herzberg_coefficients('CO2', 1, 'X1SIGu+')))
def test_herzberg_coefficients_CO2_json(verbose=True, *args, **kwargs):
"""Check that default coefficients are found correctly"""
# @dev: update this test if we ever are to change the default Herzberg
# coeffs in CO2/molecules_data.json
assert set(get_herzberg_coefficients("CO2", 1, "X1SIGu+")) == set(
["we1", "we2", "we3", "wexe1", "wexe2", "wexe3", "Be", "De", "He"])
if verbose:
print((
"Herzberg coefficients defined for CO2(X)(iso=1):",
get_herzberg_coefficients("CO2", 1, "X1SIGu+"),
))
def _test(*args, **kwargs):
# E_CO2X = E_CO2_626_X1SIGg
from radis.db.utils import get_herzberg_coefficients
coeffs = get_herzberg_coefficients('CO2', 1, 'X1SIGu+')
E_CO2X = lambda v1, v2, l2, v3, J: EvJ_uncoupled_vibrating_rotor(
v1, v2, l2, v3, J, coeff_dict=coeffs, gv1=1, gv2=2, gv3=1)
print('CO2((0,0,0,0),J=0) -> CO2((0,0,0,1),J=0) energy: ',
E_CO2X(0, 0, 0, 1, 0) - E_CO2X(0, 0, 0, 0, 0), 'cm-1')
def _parse_rovib_constants(self, spectroscopic_constants,
spectroscopic_constants_type):
r"""Parse spectroscopic constants
Stores :py:attr:`~radis.db.classes.ElectronicState.Te` and
:py:attr:`~radis.db.classes.ElectronicState.re` as electronic state
attributes, and the rest under :py:attr:`~radis.db.classes.ElectronicState.rovib_constants`
Parameters
----------
spectroscopic_constants: str, or ``'default'``
filename of spectroscopic constants under Herzberg or Dunham format.
Expected in the file:
Yij: cm-1
rovibrational coefficients in Dunham convention
or
wexe, Be, etc. : cm-1
rovibrational coefficients in Herzberg convention
or
Te: cm-1
electronic energy. Default ``None`` if not given
If ``default``, the constants defined in
:ref:`spectroscopic constants <label_db_spectroscopic_constants>` are used.
spectroscopic_constants_type: ``'herzberg'``, ``'dunham'``
convention for spectroscopic constants. Default ``'herzberg'``
Returns
-------
None:
but constants are stored under :py:attr:`~radis.db.classes.ElectronicState.rovib_constants`,
and store json file in :py:attr:`~radis.db.classes.ElectronicState.jsonfile`
"""
# Get file name
if spectroscopic_constants == "default":
jsonfile = get_default_jsonfile(self.name)
elif exists(spectroscopic_constants): # absolute path
jsonfile = spectroscopic_constants
else: # assume a json file stored in the default folder
jsonfile = join(dirname(get_default_jsonfile(self.name)),
spectroscopic_constants)
# Parse file
if spectroscopic_constants_type == "dunham":
rovib_constants = get_dunham_coefficients(self.name,
self.iso,
self.get_statename_utf(),
jsonfile=jsonfile)
elif spectroscopic_constants_type == "herzberg":
rovib_constants = get_herzberg_coefficients(
self.name,
self.iso,
self.get_statename_utf(),
jsonfile=jsonfile)
else:
raise ValueError(
"Unexpected spectroscopic constant type: {0}".format(
spectroscopic_constants_type))
# Clean keys
# In particular, remove trailing '_cm-1' if given in dict or database
import re
rovib_constants = {
re.sub("_cm-1$", "", k): v
for (k, v) in rovib_constants.items()
}
# Get specific keys
self.Te = rovib_constants.pop("Te", None) # default None
self.re = rovib_constants.pop("re", None)
# Store
self.rovib_constants = rovib_constants
self.jsonfile = jsonfile
# '''
# return EvJah_uncoupled_vibrating_rotor(v1, v2, l2, v3, J, coeff_dict=coeff_dict,
# remove_ZPE=remove_ZPE)
# return ElectronicState('CO2', isotope=1, state='X', term_symbol='1Σu+',
## spectroscopic_constants=get_herzberg_coefficients('CO2', 1, 'X1SIGu+'),
# Erovib=Erovib_CO2,
# Ehaj=Ehaj_CO2, # for Treanor
# Ediss=44600,
# )
CO2_X_626 = ElectronicState(
'CO2',
isotope=1,
state='X',
term_symbol='1Σu+',
spectroscopic_constants=get_herzberg_coefficients('CO2', 1, 'X1SIGu+'),
# Erovib=EvJah_uncoupled_vibrating_rotor,
# Ehaj=Ehaj_CO2, # for Treanor
Ediss=44600,
)
CO2_X_636 = ElectronicState(
'CO2',
isotope=2,
state='X',
term_symbol='1Σu+',
spectroscopic_constants=get_herzberg_coefficients('CO2', 2, 'X1SIGu+'),
# Erovib=EvJah_uncoupled_vibrating_rotor,
# Ehaj=Ehaj_CO2, # for Treanor
Ediss=44600,
)
CO2_X_628 = ElectronicState(