Missing fine structures in LEV list about fac HOT 2 OPEN

this is most likely the level labels changed from one input to the next. keep in mind that the labels are the leading component in the wavefunction, which is not a good quantum number. The only good ones are total angular momentum and the parity. when there is heavy CI, and when more than one component in the wavefunction have large fractions, they could change slightly with different inputs because the radial potential used are slightly different.

for your case, you would need to sort the levels according to parity and total angular momentum, then try to match the levels from different input files without relying on the labels. try to use fac.BasisTable(filename) to output the wavefunction components, which can help in this process.

from fac.

Dear Prof. Gu,

Thank you for your quick response. I found closed issues (#471 (comment), #398 (comment)) related to mine. I'm sorry for repeating similar issue, but please let me confirm that I correctly understand your instruction, and ask one more question (at the end of this post).

0. First of all, Input-3 is wrong, and Input-2 should be used.
1. Select states with the same VNL, 2J, and configuration from the .lev files produced by Input-1 and Input-2.
   In the present case, the parameters are VNL=400, 2J=9, and '2p5.3d7.4s1' for 248 -1 9.72882115E+02 1 400 9 2*7.3*15.4*1 2p5.3d7.4s1 2p+3(3)3.3d-3(3)2.3d+4(8)8.4s+1(1)9. When I compare the two selected states, I find some relativistic fine structure labels differ from each other as you pointed out.
   [Table 1]
   level-list.pdf
2. Sort the states of two lists according to the energy, and assign ID number to the states in the two lists.
   The two lists include same number of states, e.g., twenty nine in the present case. Two states with the same ID have almost same energy after energy offsets are subtracted.
   [Figure 1]
   level-energy.pdf
3. Match the two states in the .lev files of Input-1 and Input-2 referring the ID assigned in the procedure-2.
   In the present case, the "missing" state is ID=17 in Table 1 and Fig. 1. I had not been able to find the corresponding state to the ILEV=248 reached by the Auger process in Input-1, however, it is the state with ILEV=118 in the `.lev' file of the Input-2, because they have the same VNL, 2J, configuration, and energy.

I also checked the output of fac.BaisTable(). Although I could not find documentation of the data format, I think the later part of the file contains the wavefunction information for states listed in the .lev file. When I plotted the eleventh row of the table for the two states with ID=17 matched in the procedure-3, I found the leading parts are almost the same, while the fine structure label differs. In fact, most of the pairs show similar eleventh-row curves to each other.
[Figure 2]
wavefunc.pdf

But, I found that the wavefunction (I mean the eleventh row of the BasisTable) does not resembles each other, when neighboring states have similar energies, e.g., ID=4 and 5 shown in Figs. 1 and 2. I think this is natural for the states with similar energies. My question is: Am I right in assuming the effect on tracing the Auger cascade is not serious?

Best regards,

Kenji

from fac.