ColRadPy Dictionary Structure

All data relavent to to a collisional radative is stored in the ‘data’ dictionary. If data can be easily reproduced from data that is already stored in the dictionary it is not store.

ColRadPy data

atomic

user

input_file

rates

excit

recomb

ioniz

burg_tully

processed

data

key Name	Description	Data Type
atomic	storage for data that is related to the atomic physics	dict
user	Data that was input by the user	dict
input file	Data from the input file (generally ADF04)	dict
rates	Rates that go into the CR matrix ie excitation	dict
cr_matrix	CR matrix and other matrix relate quanities	dict
processed	processed quantities from the calculation	dict

atomic

key Name	Description	Data Type	Size
charge_state	ionization potential to next charge state	int
iz0	Atomic number	int
iz1	charge+1 ?	int
element	atomic symbol	string
ion_pot	ionization potential to next ground/metastable (cm-1)	float arr	(num metas parent)
ion_term	term for the ionization level	string arr	(num metas parent)
config	Atomic configuration from input file	str arr	(num levels)
L	Angular momentum (0,1,2,3….) -> (S,P,D,F….)	int arr	(num levels)
S	Total spin	float arr	(num levels)
w	j value	float arr	(num levels)
energy	Energy of level (cm-1)	float arr	(num levels)
zpla	scaling for ECIP same definition as ADAS	float arr	(num levels, len(ion_pot))
zpla1	Which ion_pot for ECIP same definition as ADAS	int arr	(num levels, len(ion_pot))
metas	levels that user chose to be metastable	int arr	(user chosen levels)

user

key Name	Description	Data Type	Size
temp_grid	User chosen electron temperature grid for calculation (eV)	float arr	(user chosen)
htemp_grid	User chosen hydrogen temperature grid for calculation (eV)	float arr	(user chosen)
dens_grid	User chosen electron density grid for calculation (cm-3)	float arr	(user chosen)
hdens_grid	User chosen hydrogen density grid for calculation (cm-3)	float arr	(len(dens_grid))
use_ionization	User choice to include ionization in the calculation	bool
suppliment_with_ecip	User choice to include suppliment onization with ECIP approx data	bool
use_recombination_three_body	User choice to include three body recombination in the calculation	bool
use_recombination	User choice to include recombination from file in the calculation	bool
use_cx	User choice to include thermal CX from file in the calculation	bool
scale_file_ioniz	scale ionization in the file	bool
td_t	User chosen time points to solve time dependent calculation	float arr	(user_chosen)
td_n0	User chosen initial level populations for TD calculation	float arr	(num_level)
td_source	User chosen source term for TD calculation	float arr	(num_level)
default_pop_norm	User choice on population norm	bool
file_loc	location of file used	str
temp_dens_pair	use temperature density pairs insteady of grids	bool
file_loc	location of file used	str

input_file

key Name	Description	Data Type	Size
temp_grid	temperature grid from the input file (in K for ADF04 file)	float arr	(input file)
rates	unchanged copy of ‘rates’ from adf04 file	dict
atomic	unchanged copy of ‘atomic’ from adf04 file	dict

rates

key Name	Description	Data Type	Size
excit	dictionary that holds everything assosciated with excitation	dict
recomb	dictionary that holds everything assosciated with recombination	dict
ioniz	dictionary that holds everything assosciated with ionization	dict
a_val	Spontaneous emission coefficients (Einstein A coefficients) (s-1)	float arr	len([‘rates’][‘excit’][‘col_excit’])
inf_engy	Infinite energy points for excitation	float arr	len([‘rates’][‘excit’][‘col_excit’])

excit

key Name	Description	Data Type	Size
col_transitions	array of upper and lower levels in transition	array	(transitions in file, 2)
col_excit	array excitation rates	array	(transitions in file, inputfile temp)
col_excit_interp	array excitation rates	array	(transitions in file, user temp)

ioniz

key Name	Description	Data Type	Size
ion_transitions	array of upper and lower levels in ionization transition	array	(trans in file, 2)
ion_excit	array excitation rates from input file	array	(len(ion_transitions), inputfile temp)
ionization	ionization values used in CR both from file and suppliment ECIP	array	(len(energy), len(ion_pot), user_temp)
ecip	ECIP rates calculated by ColRadPy	array	(len(energy), len(ion_pot), user_temp)

recomb

key Name	Description	Data Type	Size
recomb_transitions	array of upper and lower levels in recombination transition	array	(trans in file, 2)
recomb_excit	array recombination rates in input file	array	(len(energy), input temp)
recomb_excit_interp_grid	array recombination rates on user defined temperature grid	array	(len(energy), user temp)
recomb_three_body	array three body recombination rates for use in CR matrix (cm-6s-1)	array	(len(energy),len(ion_pot), user temp)
recombination	array recombination rates for use in CR matrix (cm-3s-1)	array	(len(energy),len(ion_pot), user temp)

cr_matrix

key Name	Description	Data Type	Size
q_ji	array of deexcitation rates	array	(len(energy), len(energy), user temp)
q_ij	array of excitation rates	array	(len(energy), len(energy), user temp)
A_ji	array of spontaneous rates	array	(len(energy), len(energy))
cr	collsional radiative matrix	array	(len(energy), len(energy),user temp, user den)
cr_red_inv	Inverse of the reduced CR matrix	array	(len(energy) - metas, len(energy) - metas,user temp, user den)
beta	collsional radiative beta vector	array	(len(energy), len(metas)+len(ion_metas),user temp,user den)
aa_inv	reduced collisional radiative matrix after inversion	array	(len(energy)-len(metas),len(energy)-len(metas) user temp,user den)

NIST

key Name	Description	Data Type	Size
levels	NIST levels data base	array
lines	NIST lines database	array

processed

key Name	Description	Data Type	Size
pops	populations of excited levels	array	(len(energy)-len(metas), len(energy), user temp)
driving_populations_norm	were driving populations normalized?	bool
pecs	photon emmisivity coefficients (ph cm3 s-1)	float arr	(pecs, len(metas)+len(metas_ion), user_temp, user dens)
plt	total radiated line power (W m3)	float arr	(len(metas), user_temp, user dens)
pec_levels	array of upper and lower levels that correspond pecs	int arr	(len(pecs),2)
wave_vac	wavelength array for pecs in vacuum (nm)	float arr	(len(pecs))
wave_air	wavelength array for pecs in air (nm)	float arr	(len(pecs))
scd	effective ionization rate (ion cm3 s-1)	float arr	(len(metas), len(metas_plus), user_temp,user_dens)
acd	effective recombination rate (recomb cm3 s-1)	float arr	(len(metas), len(metas_plus), user_temp,user_dens)
qcd	metastable cross coupling coefficient (cm3 s-1)	float arr	(len(metas), len(metas), user_temp, user_dens)
xcd	parent metastable cross coupling coefficient (cm3 s-1)	float arr	(len(metas_plus), len(metas_plus), user_temp, user_dens)
ccd	charge exchange recombination coefficient (cm3 s-1)	float arr	(len(metas_plus), len(metas_plus), user_temp, user_dens)
pop_lvl	how levels are populated from other levels	float arr	(len(metas_plus), len(metas_plus), len(metas), user_temp, user_dens)
pops_no_norm	populations of excited states with no normalization applied	float arr	(len(energy)-len(metas), len(energy)-len(metas), len(metas),user_temp,user_dens)
F	F matrix (note this is diff from adas deff they divide by n_e)	float arr	(len(energy)-len(metas), len(metas), user_temp, user_dens)
split	hold parameters from splitting LS to LSJ (spectroscopically acc)	dict
td	hold parameters for the time dependent solution | dictionary	dict

split

key Name	Description	Data Type	Size
config	Configuration of the split levels	string arr	Length of the number of split levels in the adf04 file
L	L quantum number of the split levels	int arr	(len([‘split’][‘config’]))
S	S quantum number of the split levels	int arr	(len([‘split’][‘config’]))
j	j quantum number of the split levels	int arr	(len([‘split’][‘config’]))
term_map	map from the split levels back to the term in the adf04 file	int arr	(len([‘split’][‘config’]))
energy	NIST energies of the split levels	float arr	(len([‘split’][‘config’]))
pecs	PECs values for the PECs that could be split E-dipoles only	float arr	(len([‘split’][‘pecs’]))
wave_air	Wavelengths of the PECs that could be split	float arr	(len([‘split’][‘pecs’]))
relative_inten	Relative intensities of the individual PECs in multiplet	float arr	(len([‘split’][‘pecs’]))
pec_levels	array of upper and lower split levels that correspond pecs	int arr	(len([‘split’][‘pecs’]),2)
unsplit_pec_levels	array of unsplit upper and lower terms for the split pecs	int arr	(len([‘split’][‘pecs’]),2)
j_up	hold over	int arr	(len(pecs),2)
j_low	hold over	float arr	(len(pecs))
unres_pec_map	map for the split PECs back to the unsplit PECs	float arr	(len([‘split’][‘pecs’]))

td

key Name	Description	Data Type	Size
td_pop	time dependent population	float arr	(len(energy), len(td_t), len(user_temp), len(user_dens))
eigenvals	eigenvalues of the system	float arr	(len(user_temp), len(user_dens), len(energy))
eigenvectors	eigenvectors of the system	float arr	( len(user_temp), len(user_dens), len(energy), len(energy)
pecs	time dependent PEC	float arr	(len(energy), len(td_t), len(user_temp), len(user_dens))
scd	time dependent SCD	float arr	(len(energy), len(td_t), len(user_temp), len(user_dens))