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Seniority number in jj-coupling #64

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merged 9 commits into from
Jun 13, 2020
Merged

Seniority number in jj-coupling #64

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681ab93
Introduce seniority for jj-coupled terms/CSFs, &c
jagot Jun 11, 2020
60dbfdb
Package updates
jagot Jun 11, 2020
b22c4f3
Fix dependencies in test/excited_configurations.jl
mortenpi Jun 11, 2020
b59d8ff
Fix GRASP tests
mortenpi Jun 11, 2020
3d21790
Introduced separate Seniority type, closes #51 and #59
jagot Jun 12, 2020
ba94df5
Addressed comments
jagot Jun 12, 2020
a010ab4
Dropped Julia < 1.2 due to BlockBandedMatrices
jagot Jun 12, 2020
f4a4716
Addressed comments
jagot Jun 13, 2020
4d8981a
Addressed StackOverflowError
jagot Jun 13, 2020
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6 changes: 3 additions & 3 deletions .travis.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -4,10 +4,10 @@ os:
- linux
- osx
julia:
- 1.0
- 1.1
- 1.2
- 1.3
- 1.4
- 1.5
- nightly
notifications:
email: false
Expand Down Expand Up @@ -44,7 +44,7 @@ after_success:
jobs:
include:
- stage: "Documentation"
julia: 1.0
julia: 1.4
os: linux
script:
- julia --project=docs/ -e 'using Pkg; Pkg.develop(PackageSpec(path=pwd()));
Expand Down
133 changes: 49 additions & 84 deletions Manifest.toml
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@@ -1,49 +1,42 @@
# This file is machine-generated - editing it directly is not advised

[[ArrayLayouts]]
deps = ["FillArrays", "LinearAlgebra"]
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Expand All @@ -59,9 +52,9 @@ uuid = "8ba89e20-285c-5b6f-9357-94700520ee1b"

[[FillArrays]]
deps = ["LinearAlgebra", "Random", "SparseArrays"]
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[[Formatting]]
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Expand All @@ -70,21 +63,16 @@ uuid = "59287772-0a20-5a39-b81b-1366585eb4c0"
version = "0.4.1"

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[[Libdl]]
Expand All @@ -97,47 +85,34 @@ uuid = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
[[Logging]]
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Expand All @@ -148,10 +123,6 @@ version = "0.4.0"
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Expand All @@ -160,10 +131,10 @@ uuid = "3fa0cd96-eef1-5676-8a61-b3b8758bbffb"
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uuid = "ea8e919c-243c-51af-8825-aaa63cd721ce"
Expand All @@ -182,12 +153,6 @@ uuid = "6462fe0b-24de-5631-8697-dd941f90decc"
deps = ["LinearAlgebra", "Random"]
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Expand All @@ -196,26 +161,26 @@ uuid = "10745b16-79ce-11e8-11f9-7d13ad32a3b2"
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version = "1.0.0"
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version = "1.1.0"
3 changes: 3 additions & 0 deletions Project.toml
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Expand Up @@ -13,6 +13,9 @@ Parameters = "d96e819e-fc66-5662-9728-84c9c7592b0a"
UnicodeFun = "1cfade01-22cf-5700-b092-accc4b62d6e1"
WignerSymbols = "9f57e263-0b3d-5e2e-b1be-24f2bb48858b"

[compat]
julia = "1.2"

[extras]
LinearAlgebra = "37e2e46d-f89d-539d-b4ee-838fcccc9c8e"
Random = "9a3f8284-a2c9-5f02-9a11-845980a1fd5c"
Expand Down
4 changes: 2 additions & 2 deletions appveyor.yml
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@@ -1,9 +1,9 @@
environment:
matrix:
- julia_version: 1.0
- julia_version: 1.1
- julia_version: 1.2
- julia_version: 1.3
- julia_version: 1.4
- julia_version: 1.5
- julia_version: nightly

platform:
Expand Down
1 change: 1 addition & 0 deletions src/AtomicLevels.jl
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Expand Up @@ -20,6 +20,7 @@ include("excited_configurations.jl")
include("terms.jl")
include("allchoices.jl")
include("jj_terms.jl")
include("intermediate_terms.jl")
include("couple_terms.jl")
include("csfs.jl")
include("jj2lsj.jl")
Expand Down
2 changes: 1 addition & 1 deletion src/configurations.jl
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Expand Up @@ -111,7 +111,7 @@ Base.copy(cfg::Configuration) =
Configuration(copy(cfg.orbitals), copy(cfg.occupancy), copy(cfg.states),
sorted=cfg.sorted)

const RelativisticConfiguration{N} = Configuration{RelativisticOrbital{N}}
const RelativisticConfiguration = Configuration{<:RelativisticOrbital}

"""
issorted(cfg::Configuration)
Expand Down
5 changes: 1 addition & 4 deletions src/couple_terms.jl
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Expand Up @@ -86,9 +86,6 @@ couple_terms(J1::T, J2::T) where {T <: Union{Integer,HalfInteger}} =
couple_terms(J1::Real, J2::Real) =
couple_terms(convert(HalfInteger, J1), convert(HalfInteger, J2))

term_type(::Type{IntermediateTerm}) = Term
term_type(::Type{T}) where {T<:Real} = T

function intermediate_couplings(its::Vector{T}, t₀::T=zero(T)) where {T<:Union{Term,Integer,HalfInteger}}
ts = Vector{Vector{T}}()
for t in couple_terms(t₀, its[1])
Expand Down Expand Up @@ -118,7 +115,7 @@ julia> intermediate_couplings([IntermediateTerm(T"2S", 1), IntermediateTerm(T"2D
[¹S, ²S, ³D]
```
"""
intermediate_couplings(its::Vector{IntermediateTerm}, t₀::Term=zero(Term)) =
intermediate_couplings(its::Vector{<:IntermediateTerm{T}}, t₀::T=zero(T)) where T =
intermediate_couplings(map(t -> t.term, its), t₀)

"""
Expand Down
40 changes: 20 additions & 20 deletions src/csfs.jl
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@@ -1,33 +1,32 @@
struct CSF{O<:AbstractOrbital, IT<:Union{IntermediateTerm,HalfInteger}, T<:Union{Term,HalfInteger}}
struct CSF{O<:AbstractOrbital, T<:Union{Term,HalfInteger}, S}
config::Configuration{<:O}
subshell_terms::Vector{IT}
subshell_terms::Vector{IntermediateTerm{T,S}}
terms::Vector{T}
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function CSF(config::Configuration{<:Orbital},
subshell_terms::Vector{<:IntermediateTerm},
terms::Vector{<:Term})
length(subshell_terms) == length(peel(config)) ||
throw(ArgumentError("Need to provide $(length(peel(config))) subshell terms for $(config)"))
length(terms) == length(peel(config)) ||
throw(ArgumentError("Need to provide $(length(peel(config))) terms for $(config)"))
new{Orbital,IntermediateTerm,Term}(config, subshell_terms, terms)
end

function CSF(config::Configuration{O},
subshell_terms::Vector{R},
terms::Vector{R}) where {O <: RelativisticOrbital, R <: Real}
subshell_terms::Vector{IntermediateTerm{T,S}},
terms::Vector{T}) where {O<:Union{<:Orbital,<:RelativisticOrbital},
T<:Union{Term,HalfInt}, S}
length(subshell_terms) == length(peel(config)) ||
throw(ArgumentError("Need to provide $(length(peel(config))) subshell terms for $(config)"))
length(terms) == length(peel(config)) ||
throw(ArgumentError("Need to provide $(length(peel(config))) terms for $(config)"))
new{O,HalfInt,HalfInt}(config,
convert.(HalfInt, subshell_terms),
convert.(HalfInt, terms))

for (i,(orb,occ,_)) in enumerate(peel(config))
st = subshell_terms[i]
assert_unique_classification(orb, occ, st) ||
throw(ArgumentError("$(st) is not a unique classification of $(orb)$(to_superscript(occ))"))
end

new{O,T,S}(config, subshell_terms, terms)
end

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+

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edited
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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

end

const NonRelativisticCSF = CSF{<:Orbital,IntermediateTerm,Term}
const RelativisticCSF = CSF{<:RelativisticOrbital,HalfInt,HalfInt}
const NonRelativisticCSF = CSF{<:Orbital,Term}
const RelativisticCSF = CSF{<:RelativisticOrbital,HalfInt}

Base.:(==)(a::CSF{O,T}, b::CSF{O,T}) where {O,T} =
(a.config == b.config) && (a.subshell_terms == b.subshell_terms) && (a.terms == b.terms)
Expand Down Expand Up @@ -92,7 +91,8 @@ function Base.show(io::IO, ::MIME"text/plain", csf::RelativisticCSF)
println(io)

nc > 0 && printfmt(io, cfmt, "")
for j in csf.subshell_terms
for it in csf.subshell_terms
j = it.term
if denominator(j) == 1
printfmt(io, ifmt, numerator(j))
else
Expand Down
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