DATA REPOSITORY
    'Interaction potential for NaCs for ultracold scattering and spectroscopy'
(8 June 2022)

Samuel G. H. Brookes 
Durham University 
Joint Quantum Centre (JQC) Durham-Newcastle, Department of Chemistry, Durham University, South Road, Durham DH1 3LE, United Kingdom.
samgbrookes@btinternet.com

Jeremy M. Hutson
Durham University
Joint Quantum Centre (JQC) Durham-Newcastle, Department of Chemistry, Durham University, South Road, Durham DH1 3LE, United Kingdom.
j.m.hutson@durham.ac.uk



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DATA AND FILE OVERVIEW:
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error_analysis: 		    # error analysis for fitted parameters of the potential.                   

    NaCs-uncert.txt
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molscat_routines:                   

   				  # routines needed to use MOLSCAT, BOUND or FIELD version 2020.0 for NaCs with the fitted potential.

    pot_data_Tiemann-Na_Cs-2021.f   # data module for NaCs for use with vstar-Tiemann.f.
    vstar-Tiemann.f                 # potential subroutine for Hannover-style interaction potentials.



				  # routines needed to adjust a single potential parameter to reproduce a single observable.
    scapot-null.f       
    reiniv-Tiemann.f
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observables                         # input and output files for calculating the fitted observables. 

    bound-Na_Cs-gs.input            # input for the binding energy of the absolute ground state. 
    bound-Na_Cs-gs.output           # output.
    
    bound-Na_Cs-ha.input            # input for the binding energy of the least-bound state in the ha channel.
    bound-Na_Cs-ha.output           # output.
    
    bound-Na_Cs-triplet.input       # input for the binding energy of the least-bound triplet state.
    bound-Na_Cs-triplet.output      # output.
    
    molscat-Na_Cs-aa.input          # input for field of the pole of the resonance near 864 G in the aa channel.
    molscat-Na_Cs-aa.input          # output.

    molscat-Na_Cs-cg.input          # input for field of the pole of the resonance near 652 G in the cg channel.
    molscat-Na_Cs-cg.input          # output.

    molscat-NaCs-aa-B-from-Warner.input		# input for aa s-wave scattering length at field of Warner et al.
    molscat-NaCs-aa-B-from-Warner.output 		# output.
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plots:                              # data and files for plotting Figs 10-12.
				  # python files require numpy and matplotlib packages. 
    
    
    
   L0_STATES_AA_THRESHOLD:          # data files and scripts for plotting Fig 10.
       L0_plot.py                   # main python script for plotting.
       data.py                      # python script for loading state and threshold energies. 
       mf(1-6)_states.txt           # state energies for each M_F as a function of B.
       mf(1-6)_threshold.txt        # the threshold energy for each M_F as a function of B.
    


   S_WAVE_AA_THRESHOLD:             # data files and scripts for plotting Fig 11.
       L2_plot.py                   # main python script for plotting.
       data.py                      # python script for loading scattering lengths, state energies, and threshold energies. 
       data_mf(2-6).txt             # bound-state energies (L=2, M_F=2 to 6) as a function of B.
       data_L0_mf4.txt              # bound-state energies (L=0, M_F=4) as a function of B.
       aa_threshold.txt             # threshold energy as a function of B.
       scattering_data.txt          # s-wave scattering length as a function of B.
       
       
    P_WAVE_AA_THRESHOLD:            # data files and scripts for plotting Fig 12.
        L1_plot.py                  # main python script for plotting.
        data.py                     # python script for loading scattering lengths, state energies, and threshold energies. 
        data_mf(3-5).txt            # bound-state energies (L=1, M_F=3 to 5) as a function of B.
        aa_threshold.txt            # threshold energy as a function of B.
        scattering_data.txt         # p-wave scattering length as a function of B.
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resonance_data:                     # parameters of all resonances below 1400 G in the aa channel. 
    
    SWAVE_RES.txt                   # list of resonances in s-wave scattering at the aa threshold.
    PWAVE_RES.txt                   # list of resonances in p-wave scattering at the aa threshold. 
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