Order spin orbitals; parse symbolic principal quantum numbers from string

Project.toml

@@ -1,7 +1,7 @@
 name = "AtomicLevels"
 uuid = "10933b4c-d60f-11e8-1fc6-bd9035a249a1"
 authors = ["Stefanos Carlström <[email protected]>"]
-version = "0.1.11"
+version = "0.1.12"
 
 [deps]
 BlockArrays = "8e7c35d0-a365-5155-bbbb-fb81a777f24e"
@@ -15,7 +15,7 @@ UnicodeFun = "1cfade01-22cf-5700-b092-accc4b62d6e1"
 WignerSymbols = "9f57e263-0b3d-5e2e-b1be-24f2bb48858b"
 
 [compat]
-BlockArrays = "1"
+BlockArrays = "0.16,1"
 BlockBandedMatrices = "0.8, 0.9, 0.10, 0.11, 0.12, 0.13"
 Combinatorics = "1"
 FillArrays = "1"

src/orbitals.jl

@@ -253,7 +253,7 @@ function parse_orbital_ℓ(m::RegexMatch,i=2)
 end
 
 function Base.parse(::Type{<:Orbital}, orb_str)
-    m = match(r"^([0-9]+|.)([a-z]|\[[0-9]+\])$", orb_str)
+    m = match(r"^([0-9]+|.|\[.+\])([a-z]|\[[0-9]+\])$", orb_str)
     isnothing(m) && throw(ArgumentError("Invalid orbital string: $(orb_str)"))
     n = parse_orbital_n(m)
     ℓ = parse_orbital_ℓ(m)

src/relativistic_orbitals.jl

@@ -211,7 +211,7 @@ end
 # * Orbital construction from strings
 
 function Base.parse(::Type{<:RelativisticOrbital}, orb_str)
-    m = match(r"^([0-9]+|.)([a-z]|\[[0-9]+\])([-]{0,1})$", orb_str)
+    m = match(r"^([0-9]+|.|\[.+\])([a-z]|\[[0-9]+\])([-]{0,1})$", orb_str)
     isnothing(m) && throw(ArgumentError("Invalid orbital string: $(orb_str)"))
     n = parse_orbital_n(m)
     ℓ = parse_orbital_ℓ(m)

src/spin_orbitals.jl

@@ -71,9 +71,6 @@ end
 
 degeneracy(::SpinOrbital) = 1
 
-# We cannot order spin-orbitals of differing orbital types
-Base.isless(a::SpinOrbital{O,M}, b::SpinOrbital{O,N}) where {O<:AbstractOrbital,M,N} = false
-
 function Base.isless(a::SpinOrbital{<:O,M}, b::SpinOrbital{<:O,M}) where {O,M}
     a.orb < b.orb && return true
     a.orb > b.orb && return false
@@ -86,6 +83,18 @@ function Base.isless(a::SpinOrbital{<:O,M}, b::SpinOrbital{<:O,M}) where {O,M}
     return false
 end
 
+function Base.isless(a::SpinOrbital{O,M}, b::SpinOrbital{O,M}) where {O,M}
+    a.orb < b.orb && return true
+    a.orb > b.orb && return false
+
+    for (ma,mb) in zip(a.m,b.m)
+        ma < mb && return true
+        ma > mb && return false
+    end
+    # All projections were equal
+    return false
+end
+
 function Base.isless(a::SpinOrbital{<:Orbital}, b::SpinOrbital{<:Orbital})
     a.orb < b.orb && return true
     a.orb > b.orb && return false

test/orbitals.jl

@@ -66,6 +66,8 @@ using Random
         @test parse(Orbital, "1s") == Orbital(1, 0)
         @test parse(Orbital{Int}, "1s") == Orbital(1, 0)
         @test parse(Orbital{Symbol}, "ks") == Orbital(:k, 0)
+        @test parse(Orbital, "[abc]s") == Orbital(Symbol("[abc]"), 0)
+        @test parse(RelativisticOrbital, "[abc]p") == RelativisticOrbital(Symbol("[abc]"), 1, 3/2)
 
         @test ro"1s"   == RelativisticOrbital(1, -1) # κ=-1 => s orbital
         @test ro"2p-"  == RelativisticOrbital(2,  1, half(1))