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NamedTuples to immutable types to allow pre-compilation
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Mayeul d'Avezac
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Apr 17, 2017
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,6 +1,5 @@ | ||
| julia 0.5 | ||
| BinDeps | ||
| NamedTuples | ||
| Documenter | ||
| DocStringExtensions | ||
| Unitful |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,165 @@ | ||
| abstract NamedTuple | ||
|
|
||
| """ All outputs from LDA """ | ||
| immutable AllLDA{T0, T1, T2, T3} <: NamedTuple | ||
| ϵ::T0 | ||
| ∂ϵ_∂ρ::T1 | ||
| ∂²ϵ_∂ρ²::T2 | ||
| ∂³ϵ_∂ρ³::T3 | ||
| end | ||
| Base.length(a::AllLDA) = 4 | ||
| function Base.getindex(a::AllLDA, index::Integer) | ||
| if index == 1 | ||
| a.ϵ | ||
| elseif index == 2 | ||
| a.∂ϵ_∂ρ | ||
| elseif index == 3 | ||
| a.∂²ϵ_∂ρ² | ||
| elseif index == 4 | ||
| a.∂³ϵ_∂ρ³ | ||
| else | ||
| throw(BoundsError("Index $index is out of bounds")) | ||
| end | ||
| end | ||
|
|
||
| """ Energy and potential from LDA """ | ||
| immutable LDAEnergyAndPotential{T0, T1} <: NamedTuple | ||
| ϵ::T0 | ||
| ∂ϵ_∂ρ::T1 | ||
| end | ||
| Base.length(a::LDAEnergyAndPotential) = 2 | ||
| function Base.getindex(a::LDAEnergyAndPotential, index::Integer) | ||
| if index == 1 | ||
| a.ϵ | ||
| elseif index == 2 | ||
| a.∂ϵ_∂ρ | ||
| else | ||
| throw(BoundsError("Index $index is out of bounds")) | ||
| end | ||
| end | ||
|
|
||
| """ Energy and potential from LDA """ | ||
| immutable GGAPotential{T0, T1} <: NamedTuple | ||
| ∂ϵ_∂ρ::T0 | ||
| ∂ϵ_∂σ::T1 | ||
| end | ||
| Base.length(a::GGAPotential) = 2 | ||
| function Base.getindex(a::GGAPotential, index::Integer) | ||
| if index == 1 | ||
| a.∂ϵ_∂ρ | ||
| elseif index == 2 | ||
| a.∂ϵ_∂σ | ||
| else | ||
| throw(BoundsError("Index $index is out of bounds")) | ||
| end | ||
| end | ||
|
|
||
| """ Second derivative from GGA | ||
| Include the second derivative of the energy with respect to ρ, σ, and both ρ and σ. | ||
| """ | ||
| immutable GGASecondDerivative{T0, T1, T2} <: NamedTuple | ||
| ∂²ϵ_∂ρ²::T0 | ||
| ∂²ϵ_∂ρ∂σ::T1 | ||
| ∂²ϵ_∂σ²::T2 | ||
| end | ||
| Base.length(a::GGASecondDerivative) = 3 | ||
| function Base.getindex(a::GGASecondDerivative, index::Integer) | ||
| if index == 1 | ||
| a.∂²ϵ_∂ρ² | ||
| elseif index == 2 | ||
| a.∂²ϵ_∂ρ∂σ | ||
| elseif index == 3 | ||
| a.∂²ϵ_∂σ² | ||
| else | ||
| throw(BoundsError("Index $index is out of bounds")) | ||
| end | ||
| end | ||
|
|
||
| """ Third derivative from GGA | ||
| Include the third derivative of the energy with respect to ρ, σ, and both ρ and σ. | ||
| """ | ||
| immutable GGAThirdDerivative{T0, T1, T2, T3} <: NamedTuple | ||
| ∂³ϵ_∂ρ³::T0 | ||
| ∂³ϵ_∂ρ²∂σ::T1 | ||
| ∂³ϵ_∂ρ∂σ²::T3 | ||
| ∂³ϵ_∂σ³::T3 | ||
| end | ||
| Base.length(a::GGAThirdDerivative) = 4 | ||
| function Base.getindex(a::GGAThirdDerivative, index::Integer) | ||
| if index == 1 | ||
| a.∂³ϵ_∂ρ³ | ||
| elseif index == 2 | ||
| a.∂³ϵ_∂ρ²∂σ | ||
| elseif index == 3 | ||
| a.∂³ϵ_∂ρ∂σ² | ||
| elseif index == 3 | ||
| a.∂³ϵ_∂σ³ | ||
| else | ||
| throw(BoundsError("Index $index is out of bounds")) | ||
| end | ||
| end | ||
|
|
||
| """ Holds GGA energy and first derivatives """ | ||
| immutable GGAEnergyAndPotential{T0, T1, T2} <: NamedTuple | ||
| ϵ::T0 | ||
| ∂ϵ_∂ρ::T1 | ||
| ∂ϵ_∂σ::T2 | ||
| end | ||
| Base.length(a::GGAEnergyAndPotential) = 3 | ||
| function Base.getindex(a::GGAEnergyAndPotential, index::Integer) | ||
| if index == 1 | ||
| a.ϵ | ||
| elseif index == 2 | ||
| a.∂ϵ_∂ρ | ||
| elseif index == 3 | ||
| a.∂ϵ_∂σ | ||
| else | ||
| throw(BoundsError("Index $index is out of bounds")) | ||
| end | ||
| end | ||
|
|
||
| """ All outputs from LDA """ | ||
| immutable AllGGA{T0, T1, T2, T3, T4, T5, T6, T7, T8, T9} <: NamedTuple | ||
| ϵ::T0 | ||
| ∂ϵ_∂ρ::T1 | ||
| ∂ϵ_∂σ::T2 | ||
| ∂²ϵ_∂ρ²::T3 | ||
| ∂²ϵ_∂ρ∂σ::T4 | ||
| ∂²ϵ_∂σ²::T5 | ||
| ∂³ϵ_∂ρ³::T6 | ||
| ∂³ϵ_∂ρ²∂σ::T7 | ||
| ∂³ϵ_∂ρ∂σ²::T8 | ||
| ∂³ϵ_∂σ³::T9 | ||
| end | ||
| Base.length(a::AllGGA) = 10 | ||
| function Base.getindex(a::AllGGA, index::Integer) | ||
| if index == 1 | ||
| a.ϵ | ||
| elseif index == 2 | ||
| a.∂ϵ_∂ρ | ||
| elseif index == 3 | ||
| a.∂ϵ_∂σ | ||
| elseif index == 4 | ||
| a.∂²ϵ_∂ρ² | ||
| elseif index == 5 | ||
| a.∂²ϵ_∂ρ∂σ | ||
| elseif index == 6 | ||
| a.∂²ϵ_∂σ² | ||
| elseif index == 7 | ||
| a.∂³ϵ_∂ρ³ | ||
| elseif index == 8 | ||
| a.∂³ϵ_∂ρ²∂σ | ||
| elseif index == 9 | ||
| a.∂³ϵ_∂ρ∂σ² | ||
| elseif index == 10 | ||
| a.∂³ϵ_∂σ³ | ||
| else | ||
| throw(BoundsError("Index $index is out of bounds")) | ||
| end | ||
| end | ||
|
|
||
| Base.start(iter::NamedTuple) = 1 | ||
| Base.next(iter::NamedTuple, state::Integer) = iter[state], state + 1 | ||
| Base.done(iter::NamedTuple, state::Integer) = state > length(iter) |