Can I manually add information to an atom?

[dwgong]

I'm using this package to calculate the Rydberg series of Yb, but only limited quantum defect data is provided in the package. So I'm wondering if I can manually add some quantum defect data to an atom for further calculations. Or how can I continue the calculation without these quantum defect values?

[nikolasibalic]

Hi @dwgong , thank you for the question.

All data specifying Yb is in divalent_atom_data.py. These can be overwritten or expanded easily by defining your own class that inherits the given Yb class, and overwrites elements that you want to overwrite/expand.

For example, to create your own modified atom Yb you can write the following, modifying accordingly quantumDefects as you wish (make sure you modify also defectFittingRange if needed)

from arc import *

class MyYtterbium174(Ytterbium174):

    quantumDefect = [
        [
            [4.278367, -5.60943, -258.5, 0.0, 0.0, 0.0],
            [3.953434, -10.58286, 728.100, 0.0, 0.0, 0.0],
            [2.7130117, -0.929878, -636.4, 0.0, 0.0, 0.0],
            [0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
            [0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
        ],
        [
            [0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
            [0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
            [0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
            [0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
            [0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
        ],
        [
            [0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
            [0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
            [2.7485996, 0.0137, -106.55, 0.0, 0.0, 0.0],
            [0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
            [0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
        ],
        [
            [0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
            [0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
            [0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
            [0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
            [0.0, 0.0, 0.0, 0.0, 0.0, 0.0],
        ],
    ]
    """ Contains list of modified Rydberg-Ritz coefficients for calculating
        quantum defects for
        [[ :math:`^1S_{0},^1P_{1},^1D_{2},^1F_{3}`],
        [ :math:`^3S_{1},^3P_{0},^3D_{1},^3F_{2}`],
        [ :math:`^3S_{1},^3P_{1},^3D_{2},^3F_{3}`],
        [ :math:`^3S_{1},^3P_{2},^3D_{3},^3F_{4}`]]."""

# than later you can use MyYtterbium174  just the same way you would use Ytterbium174, e.g.

atom = MyYtterbium174()
# use this atom in ARC calculations then..

In code above, we inherit all data from ARC's default Ytterbium174, and we copied default values from divalent_atoms_data.py and can modify quantum defects that we want to modify.

Does this resolve your question?

Finally, if you have some data you would like to add to Yb, and won't mind sharing it publicly, you can open a pull request requesting update of the main package, or at least opening issue with relevant references that contain new atomic data.

[dwgong]

Great, thank you! I'll share the data if the simulation matches the experimental results.

[nikolasibalic]

Fantastic, good luck!

[nikolasibalic]

P.S. Note that this topic is also addressed in the ARC 3.0 paper under section 4.3 "Local data directory and updates to literature values"