Function adas.read_adf54

def read_adf54(file=None, iz0=None, iz=None, return_orbitals=False)

Returns the scaling parameters for AUTOSTRUCTURE Slater parameter scaling from an adf54 parameter file interpolating if needed.

Parameters

file : str
full name of ADAS adf54 file
iz0 : int
atomic number of requested element
iz : int
ion charge of requested element (0 is neutral)
return_orbitals : bool
if True return the list of orbitals

Returns

scale : float, array
Slater scaling factors
orbitals : list
orbitals ('1s', '2s' etc) but only if return_orbitals=True

Notes

A pure python code.

If the adf54 file does not contain scaling values for the element/ion requested, the values are interpolated.

References

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

Version History

  • Martin O'Mullane, 09-09-2022

    • First version

  • Martin O'Mullane, 05-10-2022

    • The info dictionary from xxsple is now optional and as it is not used here, change the call.

Examples

Extract the scaling parameters for Ga2+

>>> import adas as adas
>>> file='/home/adas/adas/adf54/ssh42_scaling_parameters.dat'
>>> adas.read_adf54(file, 31, 2)
array([1.2357045 , 1.13249815, 1.08929979, 1.00619746, 1.00797113,
       1.00070863, 1.00619746, 1.00797113, 1.00070863, 0.95086341,
       1.00619746, 1.00797113, 1.00070863, 0.95086341])