mqdtfit

The original code of mqdtfit, with theory and examples, has been published in Computer Physics Communications (CPC) in 2024: R M Potvliege, mqdtfit: A collection of Python functions for empirical multichannel quantum defect calculations, Comput. Phys. Comm. 300 (2024) 109172, https://doi.org/10.1016/j.cpc.2024.109172 .

The files published with this article can be found in this repository, in the folder mqdtfit_cpc. They are also available from the CPC Library at https://doi.org/10.17632/nzgygzd96c.1 .

These codes have been used, in particular, in new MQDT models of a number of series of strontium - see C L Vaillant, M P A Jones and R M Potvliege, Addendum: Multichannel quantum defect theory of strontium bound Rydberg states (2014 J. Phys. B: At. Mol. Opt. Phys. 47 155001), J. Phys. B: At. Mol. Opt. Phys. 57 (2024) 199401, https://doi.org/10.1088/1361-6455/ad76f0 . The drivers used to generate these results can also be found in this repository, in the strontium folder.

Contents

This repository currently contains the following items:

The files published with the Computer Physics Communications article (the mqdt_cpc folder)

• mqdtfit_cpc/mqdtfit.py: The python source code of the module.
• mqdtfit_cpc/UserManual.pdf: Detailed description of the user-facing functions contained in this module. The user is referred to the article published in Computer Physics Communications for general information about these programs.
• mqdtfit_cpc/strontium.py: An example of program using the mqdtfit module.
• mqdtfit_cpc/strontium_output.txt: A copy of the text output generated when running strontium.py.
• mqdtfit_cpc/channelfractions.pdf: The graph produced by strontium.py.
• mqdtfit_cpc/ytterbium.py: Another example of program using the mqdtfit module.
• mqdtfit_cpc/ytterbiumD2data.dat: The data file read by ytterbium.py.
• mqdtfit_cpc/ytterbium_output.txt: A copy of the text output generated when running ytterbium.py.
• mqdtfit_cpc/LuFanoplot.pdf: The graph produced by ytterbium.py.

The driver programs used to generate the strontium results published in the 2024 J. Phys. B article mentioned above (the strontium folder)

These programs are meant to be used in conjunction with the mqdtfit.py module contained in the mqdt_cpc folder.