Seniority number in jj-coupling #64
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jagot
commented
Jun 11, 2020
jagot
commented
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The CSF tests based on references generated by GRASP are broken since the CLSs don't contain seniority numbers, which are now required for |
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GRASP does support seniority IIRC and prints that to the CSL (if needed). But I think all the cases we have in the tests are "non-degenerate", so there is no need for seniority. So the tests should work without issues, but the parser probably needs to be updated. |
src/csfs.jl
Outdated
| CSF(config, subshell_terms, terms::Vector{<:Real}) = | ||
| CSF(config, subshell_terms, convert.(HalfInt, terms)) |
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This causes stack overflows, e.g. with
julia> CSF(rc"1s2 2p- 2p", HalfInt.([0, 1//2, 3//2]), HalfInt.([0, 1//2, 1]))
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Don't know if it applies anymore, since the subshell terms need to be IntermediateTerm.
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It does, since the constructor is still there. You're right in that the way I call it is not really valid, but it should fail with a missing method error then, not cause a stack overflow.
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But I cannot reproduce anymore:
julia> CSF(rc"1s 2s", [IntermediateTerm(half(1), Seniority(1)), IntermediateTerm(half(1), Seniority(1))], HalfInt.([1/2, 1]))
1s 2s
1/2 1/2
1/2 1+
julia> CSF(rc"1s 2s", [IntermediateTerm(1/2, Seniority(1)), IntermediateTerm(1/2, Seniority(1))], [1/2, 1])
1s 2s
1/2 1/2
1/2 1+There was a problem hiding this comment.
That's because the second argument is IntermediateTerms. It crashes with
julia> CSF(rc"1s2 2p- 2p", HalfInt.([0, 1//2, 3//2]), HalfInt.([0, 1//2, 1]))
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Fixed in 4d8981a:
julia> CSF(rc"1s 2s", [IntermediateTerm(half(1), Seniority(1)), IntermediateTerm(half(1), Seniority(1))], HalfInt.([1/2, 1]))
1s 2s
1/2 1/2
1/2 1+
julia> CSF(rc"1s 2s", [IntermediateTerm(1/2, Seniority(1)), IntermediateTerm(1/2, Seniority(1))], [1/2, 1])
1s 2s
1/2 1/2
1/2 1+
julia> CSF(rc"1s2 2p- 2p", HalfInt.([0, 1//2, 3//2]), HalfInt.([0, 1//2, 1]))
ERROR: MethodError: no method matching CSF(::Configuration{RelativisticOrbital{Int64}}, ::Array{Half{Int64},1}, ::Array{Half{Int64},1})
Closest candidates are:
CSF(::Configuration{O}, ::Array{IntermediateTerm{T,S},1}, ::Array{T,1}) where {O<:(Union{#s41, #s40} where #s40<:RelativisticOrbital where #s41<:Orbital), T<:Union{Term, Half{Int64}}, S} at /Users/jagot/.julia/dev/AtomicLevels/src/csfs.jl:10
CSF(::Any, ::Array{#s19,1} where #s19<:IntermediateTerm, ::Array{#s18,1} where #s18<:Real) at /Users/jagot/.julia/dev/AtomicLevels/src/csfs.jl:24
Stacktrace:
[1] top-level scope at REPL[5]:1
[2] eval(::Module, ::Any) at ./boot.jl:331
[3] eval_user_input(::Any, ::REPL.REPLBackend) at /Users/julia/buildbot/worker/package_macos64/build/usr/share/julia/stdlib/v1.4/REPL/src/REPL.jl:86
[4] run_backend(::REPL.REPLBackend) at /Users/jagot/.julia/packages/Revise/tV8FE/src/Revise.jl:1165
[5] top-level scope at REPL[1]:0
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Closes #15 |
