openjac/jac.jl

Jena Atomic Calculator

jac.jl's Issues

Error compiling ratip2013 on Windows 10 system

The install process went smoothly on my Windows 10 system apart from when this line was called:

JAC.jl/deps/build.jl

Line 3 in f5612dd

run(`make`)

The make command typically doesn't work on a Windows system and I didn't have much luck getting nmake to work as an alternative. My work-around was to compile the Fortran files by hand with the Mingw gfortran compiler and JAC is running.

STOP anco_codeing(): program stop A.

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

HypergeometricFunctions.drummond1F1 -> pFq

This is a friendly recommendation to convert all calls of HypergeometricFunctions.drummond1F1 to pFq. For example, HypergeometricFunctions.drummond1F1(-n+k, 2*gammak+1, x) should be pFq((-n+k, ), (2*gammak+1, ), x). The tuples create no overhead and call more stable and efficient algorithms. There is no reason to call the internals anymore.