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Calculus of variations for OrbitalRadialOverlap #17

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Oct 25, 2022
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Calculus of variations for OrbitalRadialOverlap #17

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Calculus of variations for OrbitalRadialOverlap
jagot Oct 25, 2022
0343e3b
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jagot Oct 25, 2022
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2 changes: 1 addition & 1 deletion Project.toml
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Original file line number Diff line number Diff line change
@@ -1,7 +1,7 @@
name = "AngularMomentumAlgebra"
uuid = "0bb1b1ac-0216-11e9-361b-bb110c659ce1"
authors = ["Stefanos Carlström <[email protected]>"]
version = "0.3.0"
version = "0.3.1"

[deps]
AtomicLevels = "10933b4c-d60f-11e8-1fc6-bd9035a249a1"
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18 changes: 18 additions & 0 deletions src/tensors.jl
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Expand Up @@ -350,6 +350,24 @@ EnergyExpressions.isdependent(o::OrbitalRadialOverlap, orb::O) where O = o.b ==
Base.show(io::IO, o::OrbitalRadialOverlap) =
write(io, "⟨$(o.a)|$(o.b)⟩ᵣ")

"""
diff(ab::OrbitalRadialOverlap, o::O)

Vary the orbital radial overlap ⟨a|b⟩ᵣ with respect to |o⟩.
"""
Base.diff(ab::OrbitalRadialOverlap, o::O) where O =
o == ab.b ? NBodyEquation(Conjugate(ab.a),
IdentityOperator{1}()) : 0

"""
diff(ab::OrbitalRadialOverlap, o::Conjugate{O})

Vary the orbital radial overlap ⟨a|b⟩ᵣ with respect to ⟨o|.
"""
Base.diff(ab::OrbitalRadialOverlap, o::Conjugate{O}) where O =
conj(o) == ab.a ? NBodyEquation(ab.b,
IdentityOperator{1}()) : 0

# * Tensor operators

"""
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10 changes: 9 additions & 1 deletion test/tensors.jl
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Expand Up @@ -2,7 +2,7 @@
import AngularMomentumAlgebra: components, component,
RadialOperator, RadialGradientOperator,
OrbitalRadialOverlap, OrbitalRadialMatrixElement, radial_integral, integrate_spinor
import EnergyExpressions: NBodyTerm, NBodyMatrixElement, OrbitalMatrixElement
import EnergyExpressions: NBodyTerm, NBodyMatrixElement, OrbitalMatrixElement, NBodyEquation
@test system(Tensor) == FullSystem()

𝐂⁵ = SphericalTensor(5)
Expand Down Expand Up @@ -59,6 +59,14 @@
@test isdependent(oro, so"1s₀β")

@test string(oro) == "⟨1s₀α|1s₀β⟩ᵣ"

eq(orb, op, args...) = NBodyEquation(orb, op, args...)
I₁ = IdentityOperator{1}()

@test diff(oro, conj(so"1s₀α")) == eq(so"1s₀β", I₁)
@test iszero(diff(oro, conj(so"1s₀β")))
@test iszero(diff(oro, so"1s₀α"))
@test diff(oro, so"1s₀β") == eq(conj(so"1s₀α"), I₁)
end

@testset "TensorOperator" begin
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