jj2lsj not providing unique labeling

[stierhofj]

Dear authors,

I am using the jj2lsj tool from GRASP to convert JJ states to LSJ. I noticed that for some labels the logic for suppressing the parent terms is to strict and results in non-unique CSF states for a single composition of an ASF.

As an example, here is the output in *.lsj.lbl for one F-like Iron state

 17  1/2     +          -834.112336995     100.000%
         0.61508624    0.37833108   1s.2s(2).2p(5).3p_2P
        -0.55981183    0.31338928   1s.2s(2).2p(5).3p_2S
        -0.49258272    0.24263774   1s.2s(2).2p(5).3p_2S
        -0.17129774    0.02934292   1s.2s(2).2p(5).3p_4P
        -0.16971122    0.02880190   1s.2s(2).2p(5).3p_4D
        -0.07264128    0.00527676   1s.2s_1S.2p(6).3s_2S
        -0.04422581    0.00195592   1s.2s_3S.2p(6).3s_2S

Here the first two 2S states can not be distinguished.

I changed the code in packLS.f90, removing all if-else statements in lines 433-441 leaving only the test for first and last shell. With this the output becomes

 17  1/2     +          -834.112336995     100.000%
         0.61508624    0.37833108   1s.2s(2).2p(5)_3P.3p_2P
        -0.55981183    0.31338928   1s.2s(2).2p(5)_1P.3p_2S
        -0.49258272    0.24263774   1s.2s(2).2p(5)_3P.3p_2S
        -0.17129774    0.02934292   1s.2s(2).2p(5)_3P.3p_4P
        -0.16971122    0.02880190   1s.2s(2).2p(5)_3P.3p_4D
        -0.07264128    0.00527676   1s.2s_1S.2p(6).3s_2S
        -0.04422581    0.00195592   1s.2s_3S.2p(6).3s_2S

for the same state. Now the states are clearly distinguished. So I am wondering what is the reason to suppress the parent terms here.

Kind regards,
Jakob Stierhof