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])