Function adas.write_adf10

Write an adf10 iso-electronic coefficient file from a user supplied fulldata dictionary.

Parameters

file : str

full name of adf10 file.

fulldata : dict

contents of the adf10 file

    'iz1'       :  ion charge
    'class'     :  One of 'acd','scd','ccd','prb','prc',
                          'qcd','xcd','plt'
    'info'      :  dictionary
                     'index_1' :  see below for different adf10 types
                     'term_1'  :  term for index_1
                     'spn_1'   :  spin for index_1
                     'nc'      :  n-shell cutoff
                     'index_2' :  see below for different adf10 types
                     'spn_2'   :  spin for index_2
                     'ssyswt'  :  spin system fractional weighting factor
    'nblock'    :  number of ion stages in file
    'te'        :  temperature (reduced units)
    'dens'      :  density (reduced units)
    'data'      :  coefficient
                     1st dim: temperature
                     2nd    : density
                     3rd    : iz1
    'file'      :  name of adf10 file
    'ionpot'    :  ionization potentials (eV) but
                   only for scd files

    for plt and met adf10 file data is

    'data'      :  coefficient
                     1st dim: temperature
                     2nd    : density
                     3nd    : metastable
                     4th    : iz1

    'info'      :  dictionary
                     'order' : order of listing for metastables
                     'desig' : configurations of metastables
                     'index' : adf04 index referencing for metastables

comments : list

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

Notes

This routine writes only the iso-electronic version of an adf10 file. It does not write the versions produced by adas204 or adas208.

Version History

• Martin O'Mullane, 28-03-2022
  • First version

Example

Round trip of He-like sequence.

>>> import adas as adas
>>> file='/home/adas/adas/adf10/scd96/pj#scd96_he12.dat'
>>> fulldata=adas.xxdata_10(file)
>>> my_comments=['Testing write_adf10', 'By me, today']
>>> my_file='/tmp/test_write_adf10.dat'
>>> adas.write_adf10(file=my_file, fulldata=fulldata, comments=my_comments)