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Add high l for hyperfine and use new ryd-numerov for angular calculations#16

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johannes-moegerle wants to merge 9 commits intomainfrom
high-l-for-hyperfine
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Add high l for hyperfine and use new ryd-numerov for angular calculations#16
johannes-moegerle wants to merge 9 commits intomainfrom
high-l-for-hyperfine

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@johannes-moegerle johannes-moegerle commented Oct 23, 2025

  • add single_channel_fj_models to include high-l states for species with I!=0
  • use the new ryd-numerov package to calculate exp and std for these new fj single channel states
  • replace the old exp_q and std_q functions with the new ones from ryd-numerov, this fixes the following problems for the pairinteraction database:
    • std_l and std_s: some 0 before, now actual std
    • exp_s mixed up for different j_ryd
      It should be e.g.:
      JJ(i_c=0.0, s_c=0.5, l_c=0, s_r=0.5, l_r=5, j_c=0.5, j_r=4.5, j_tot=5.0, f_tot=5.0): <s_tot>=0.5454545454545454
      JJ(i_c=0.0, s_c=0.5, l_c=0, s_r=0.5, l_r=5, j_c=0.5, j_r=5.5, j_tot=5.0, f_tot=5.0): <s_tot>=0.4545454545454545
      it was the other way around before.
  • remove the struct DataBaseState and DataBaseArray in favor of just using BasisState and BasisArray (which were updated accordingly)

Related PRs

pairinteraction/ryd-numerov#38
pairinteraction/database-mqdt#7

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is split up into #18 #25 and #20

@johannes-moegerle johannes-moegerle deleted the high-l-for-hyperfine branch January 16, 2026 09:34
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