Function adas.write_adf54

Write an adf54 excitation promotion rules file.

Parameters

file : str

full name of adf54 file.

variant : str (optional)

'prom' : promotion rules - default value and only option.

fulldata : dict

contents of the adf54 promotions file

    'index'       :  rule index
    'config'      :  ground configuration
    'config_std'  :  ground configuration in ADAS standard
                     ie 10->A, 11->B etc.
    'n_el'        :  number of electrons
    'no_v_shl'    :  number of open shell
    'max_dn_v1'   :  maximum delta n for promotion from first valence shell
    'min_dn_v1'   :  minimum delta n for promotion from first valence shell
    'max_dl_v1'   :  maximum delta l for promotion from first valence shell
    'min_dl_v1'   :  minimum delta l for promotion from first valence shell
    'max_dn_v2'   :  maximum delta n for promotion from second valence shell
    'min_dn_v2'   :  minimum delta n for promotion from second valence shell
    'max_dl_v2'   :  maximum delta l for promotion from second valence shell
    'min_dl_v2'   :  minimum delta l for promotion from second valence shell
    'prom_cl'     :  promote from inner shell closed shells
    'max_n_cl'    :  maximum n for inner shell promotion
    'min_n_cl'    :  minimum n for inner shell promotion
    'max_l_cl'    :  maximum l for inner shell promotion
    'min_l_cl'    :  minimum l for inner shell promotion
    'max_dn_cl'   :  maximum delta n for inner shell promotion
    'min_dn_cl'   :  minimum delta n for inner shell promotion
    'max_dl_cl'   :  maximum delta l for inner shell promotion
    'min_dl_cl'   :  minimum delta l for inner shell promotion
    'fill_n_v1'   :  add all nl configurations
    'fill_par'    :  add parity
    'for_tr_sel'  :  Cowan option for radiative transitions
    'last_4f'     :  shift an electron valence shell to 4f
    'grd_cmplx'   :  include configurations of same complex

project : str

project name. Default is 'Unknown'

comments : list

comments for the end of the file as a list of strings.

Notes

Pure python implementation. The adf54 variant for AUTOSTRUCTURE scalings is not implemented.

References

ADAS manual description of adf54: http://www.adas.ac.uk/man/appxa-54.pdf

Version History

• Martin O'Mullane, 27-10-2022
  • First version

Example

Roundtrip an adf54 promotion rules file for for xenon.

>>> import adas as adas
>>> file='/home/adas/adas/adf54/plt_optimization/ssh41_rules_xe.dat'
>>> fd=adas.xxdata_54(file)
>>> adas.write_adf54(file='xenon_adf54.dat', fulldata=fd)