def _parse_args(**kwargs):
""" Parses input arguments for stev2norm() and norm2stev().
"""
# Some definitions
Blms = ['B20', 'B21', 'B22', 'B40', 'B41', 'B42', 'B43', 'B44', 'B60', 'B61', 'B62', 'B63', 'B64', 'B65', 'B66']
# Some Error checking
if 'Ion' not in kwargs.keys() and 'IonNum' not in kwargs.keys():
raise NameError('You must specify the ion using either the ''Ion'', ''IonNum'' keywords')
if 'Ion' in kwargs.keys():
nre = ionname2Nre(kwargs['Ion'])
else:
nre = kwargs['IonNum']
# Now parses the list of input crystal field parameters
par_names = []
Blm = {}
for pname in Blms:
if pname in kwargs.keys():
par_names.append(pname)
Blm[pname] = kwargs[pname]
if not par_names:
if 'B' in kwargs.keys():
for ind, pname in enumerate(Blms):
par_names.append(pname)
Blm[pname] = kwargs['B'][ind]
else:
raise NameError('You must specify at least one input Blm parameter')
return nre, par_names, Blm
def _parse_args(**kwargs):
""" Parses input arguments for stev2norm() and norm2stev().
"""
# Some definitions
Blms = [
'B20', 'B21', 'B22', 'B40', 'B41', 'B42', 'B43', 'B44', 'B60', 'B61',
'B62', 'B63', 'B64', 'B65', 'B66'
]
# Some Error checking
if 'Ion' not in kwargs.keys() and 'IonNum' not in kwargs.keys():
raise NameError('You must specify the ion using either the '
'Ion'
', '
'IonNum'
' keywords')
if 'Ion' in kwargs.keys():
nre = ionname2Nre(kwargs['Ion'])
else:
nre = kwargs['IonNum']
# Now parses the list of input crystal field parameters
par_names = []
Blm = {}
for pname in Blms:
if pname in kwargs.keys():
par_names.append(pname)
Blm[pname] = kwargs[pname]
if not par_names:
if 'B' in kwargs.keys():
for ind, pname in enumerate(Blms):
par_names.append(pname)
Blm[pname] = kwargs['B'][ind]
else:
raise NameError(
'You must specify at least one input Blm parameter')
return nre, par_names, Blm
def split2range(*args, **kwargs):
""" Calculates the ranges of (Stevens) crystal field parameters to give energy splittings
around a specified a desired energy splitting
ranges = split2range(ionname, energy_splitting, bnames)
ranges = split2range(Ion=ionname, EnergySplitting=energy_splitting, Parameters=bnames)
ranges = split2range(IonNum=ionnumber, EnergySplitting=energy_splitting, Parameters=bnames)
ranges = split2range(PointGroup=point_group, EnergySplitting=energy_splitting, 'B20', 'B22', ...)
ranges = split2range(PointGroup=point_group, EnergySplitting=energy_splitting, B20=_, B22=_, ...)
ranges = split2range(..., Output='dictionary')
constraint_string = split2range(..., Output='constraints')
Inputs:
ionname - name of the (tripositive) rare earth ion, e.g. 'Ce', 'Pr'.
ionnumber - the number index of the rare earth ion:
1=Ce 2=Pr 3=Nd 4=Pm 5=Sm 6=Eu 7=Gd 8=Tb 9=Dy 10=Ho 11=Er 12=Tm 13=Yb
energy_splitting - the desired energy splitting (difference between the energies of the
highest and lowest crystal field energy levels) in meV
bnames - a list of names of the crystal field parameters to give the range for
'B20', etc - the names of the parameters can be given as individual arguments or
keyword arguments. In the case of keyword arguments, only the key names will be used
Output:
ranges - a dictionary of the ranges such that sampling uniformly in |Blm|<range[bnames]
will produce crystal field splittings distributed normally around the input
energy_splitting.
constraint_string - a string of the form '-[range]<Blm<[range]' where [range] is the
calculated range for that parameter.
By default, the Output keyword is set to "dictionary".
Note: ionname or ionnumber must be specified.
"""
argin = {}
argnames = ['Ion', 'EnergySplitting', 'Parameters', 'Output', 'IonNum']
# Set default values.
argin['Output'] = 'dictionary'
argin['Parameters'] = []
# Parses the non-keyword arguments
for ia in range(3 if len(args)>3 else len(args)):
argin[argnames[ia]] = args[ia]
# Further arguments beyond the first 3 are treated as crystal field parameter names
for ia in range(3, len(args)):
if isinstance(args[ia], string_types) and args[ia].startswith('B'):
argin['Parameters'].append(args[ia])
# Parses the keyword arguments
for key, value in iteritems(kwargs):
for ia in range(len(argnames)):
if key == argnames[ia]:
argin[key] = value
break
if key.startswith('B'):
argin['Parameters'].append(key)
# Error checking
if 'Ion' not in argin.keys() and 'IonNum' not in argin.keys():
raise NameError('You must specify the ion using either the ''Ion'', ''IonNum'' keywords')
if 'Ion' in argin.keys():
nre = ionname2Nre(kwargs['Ion'])
else:
nre = argin['IonNum']
if 'EnergySplitting' not in argin.keys():
raise NameError('You must specify the desired energy splitting')
if not argin['Parameters']:
raise NameError('You must specify at least one crystal field parameter name')
Nlm = {}
for bname in set(argin['Parameters']):
Nlm[bname] = 1
Blm = norm2stev(IonNum=nre, **Nlm)
ee, vv, ham = CFEnergy(nre, **Blm)
# Factor of 2 is needed to get the Gaussian centred on the desired energy splitting.
splitting_factor = 2 * argin['EnergySplitting'] / (np.max(ee-np.min(ee)))
Nlm = {}
for bname in Blm.keys():
Nlm[bname] = splitting_factor
ranges = norm2stev(IonNum=nre, **Nlm)
if argin['Output'].lower() is 'constraints':
constr = ''
for bname in ranges.keys():
constr += '%.4g<%s<%.4g,' % (-ranges[bname], bname, ranges[bname])
return constr[:-1]
else:
return ranges
def split2range(*args, **kwargs):
""" Calculates the ranges of (Stevens) crystal field parameters to give energy splittings
around a specified a desired energy splitting
ranges = split2range(ionname, energy_splitting, bnames)
ranges = split2range(Ion=ionname, EnergySplitting=energy_splitting, Parameters=bnames)
ranges = split2range(IonNum=ionnumber, EnergySplitting=energy_splitting, Parameters=bnames)
ranges = split2range(PointGroup=point_group, EnergySplitting=energy_splitting, 'B20', 'B22', ...)
ranges = split2range(PointGroup=point_group, EnergySplitting=energy_splitting, B20=_, B22=_, ...)
ranges = split2range(..., Output='dictionary')
constraint_string = split2range(..., Output='constraints')
Inputs:
ionname - name of the (tripositive) rare earth ion, e.g. 'Ce', 'Pr'.
ionnumber - the number index of the rare earth ion:
1=Ce 2=Pr 3=Nd 4=Pm 5=Sm 6=Eu 7=Gd 8=Tb 9=Dy 10=Ho 11=Er 12=Tm 13=Yb
energy_splitting - the desired energy splitting (difference between the energies of the
highest and lowest crystal field energy levels) in meV
bnames - a list of names of the crystal field parameters to give the range for
'B20', etc - the names of the parameters can be given as individual arguments or
keyword arguments. In the case of keyword arguments, only the key names will be used
Output:
ranges - a dictionary of the ranges such that sampling uniformly in |Blm|<range[bnames]
will produce crystal field splittings distributed normally around the input
energy_splitting.
constraint_string - a string of the form '-[range]<Blm<[range]' where [range] is the
calculated range for that parameter.
By default, the Output keyword is set to "dictionary".
Note: ionname or ionnumber must be specified.
"""
argin = {}
argnames = ['Ion', 'EnergySplitting', 'Parameters', 'Output', 'IonNum']
# Set default values.
argin['Output'] = 'dictionary'
argin['Parameters'] = []
# Parses the non-keyword arguments
for ia in range(3 if len(args) > 3 else len(args)):
argin[argnames[ia]] = args[ia]
# Further arguments beyond the first 3 are treated as crystal field parameter names
for ia in range(3, len(args)):
if isinstance(args[ia], str) and args[ia].startswith('B'):
argin['Parameters'].append(args[ia])
# Parses the keyword arguments
for key, value in kwargs.items():
for ia in range(len(argnames)):
if key == argnames[ia]:
argin[key] = value
break
if key.startswith('B'):
argin['Parameters'].append(key)
# Error checking
if 'Ion' not in argin.keys() and 'IonNum' not in argin.keys():
raise NameError('You must specify the ion using either the '
'Ion'
', '
'IonNum'
' keywords')
if 'Ion' in argin.keys():
nre = ionname2Nre(kwargs['Ion'])
else:
nre = argin['IonNum']
if 'EnergySplitting' not in argin.keys():
raise NameError('You must specify the desired energy splitting')
if not argin['Parameters']:
raise NameError(
'You must specify at least one crystal field parameter name')
Nlm = {}
for bname in set(argin['Parameters']):
Nlm[bname] = 1
Blm = norm2stev(IonNum=nre, **Nlm)
ee, vv, ham = CFEnergy(nre, **Blm)
# Factor of 2 is needed to get the Gaussian centred on the desired energy splitting.
splitting_factor = 2 * argin['EnergySplitting'] / (np.max(ee - np.min(ee)))
Nlm = {}
for bname in Blm.keys():
Nlm[bname] = splitting_factor
ranges = norm2stev(IonNum=nre, **Nlm)
if argin['Output'].lower() == 'constraints':
constr = ''
for bname in ranges.keys():
constr += '%.4g<%s<%.4g,' % (-ranges[bname], bname, ranges[bname])
return constr[:-1]
else:
return ranges