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rcsfgenerate silently omitting configurations for j >= 7/2 subshells #24
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There are restrictions to the GRASP package that were extended a bit recently. But believe there are no CFP's or coefficients of fractional parentage for unfilled 5g, 5g- sub-shells so, I believe, GRASP only allows occupation numbers of two for 5g, 5g- orbitals. Might be a problem to explore! |
Yes, this is a limitation as far as I know too. I will close this issue for now, but should be put on our ever-growing to-do list. Thanks for the question @mzmansour and for the reply @cffischer! |
That's what the issue tracker is for, so reopening 🙂 I think there are two actionable points here:
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@jongrumer @cffischer @mortenpi |
I was trying to build a jj coupling programe with the same output like GRASP rcsfgenerate90.
For subshells with j >= 7/2 the seniority number was added and rcsfgenerate90 output does not have some configurations for example consider we have to get all jj coupling of configuration 5g(5) then I got 639 levels while rcsfgenerate90 have 254 levels. Some of the configurations are missing like ( 5g-( 2) 5g ( 3) with J/p = 1/2+).
I attached the output of both rcsfgenerate90 (as rcsf.txt) and my code (as csf.txt). The output of both runs appear in output.txt file.
Why rcsfgenerate90 miss some configurations?
output.txt
rcsf.txt
csf.txt
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