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OpenJAC / JAC.jl

Jena Atomic Calculator
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STOP anco_codeing(): program stop A. #9

Open AndiMD opened 4 years ago

AndiMD commented 4 years ago

The front page example fails after Iteration 8 with the following message. This terminates Julia.

(sym, settings.levelSelectionCI, Basics.selectSymmetry(sym, settings.levelSelectionCI)) = (3/2 +, Inactive LevelSelection., true)
Compute CI matrix of dimension 8 x 8 for the symmetry 3/2^+ ...  reset GBL_Storage_XL_Breit storage ...
>> performCI() ...  Unable to recognize the bra subshell state with (j,nu,J) = (           1 ,           0 ,           0 ).
STOP anco_codeing(): program stop A.
julia> versioninfo()
Julia Version 1.5.2
Commit 539f3ce943 (2020-09-23 23:17 UTC)
Platform Info:
  OS: Linux (x86_64-pc-linux-gnu)
  CPU: AMD Ryzen 9 3900X 12-Core Processor
  WORD_SIZE: 64
  LIBM: libopenlibm
  LLVM: libLLVM-9.0.1 (ORCJIT, znver2)
Environment:
  JULIA_EDITOR = vim
  JULIA_NUM_THREADS = 12

Thanks! Andreas

tkozak commented 3 years ago

I have the same issue. It is caused by the fact that the function rcfp_get_term_number in the rabs_rcfp.f90 file (part of the ANCO library) return fail = .true. even though the input is valid, because the "fail" boolean value is not initialized to .false. at beginning of the function. This can be solved by adding this initialization in the code, see pull request #11. After the change, a recompilation of the library is necessary.