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opeltre commited on
Commit
93423ab
·
1 Parent(s): 4f2de5e

change `index` field to `target_size` field.

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This commit moves 2e-integrals to a more CSR-like format, making
downstream concatenation much simpler.

Files changed (1) hide show
  1. generation/Integrals.jl +4 -7
generation/Integrals.jl CHANGED
@@ -84,7 +84,7 @@ struct BiIntegral4c{T} <: ArrayFields
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  xyz :: Array{T}
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  ijkl :: Array{Int16}
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  Bijkl :: Array{Float32}
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- index :: Vector{Int16}
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  end
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  function BiIntegral4c(
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  l :: Vector{Int64},
@@ -93,8 +93,8 @@ function BiIntegral4c(
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  ijkl :: Array{Int16},
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  Bijkl :: Array{Float32}
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  ) where T<:Real
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- index :: Array{Int16} = fill(0, size(Bijkl))
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- BiIntegral4c{T}(l, exp, xyz, ijkl, Bijkl, index)
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  end
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  "Stack array fields, excluding constant fields"
@@ -117,11 +117,8 @@ end
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  function stack(rows::Vector{BiIntegral4c}) :: BiIntegral4c
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  out = map(rows[1]) do field
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  k, fk = field
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- if k ∈ (:ijkl, :Bijkl)
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  reduce(vcat, map(r -> getfield(r, k), rows))
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- elseif k == :index
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- idx(r::BiIntegral4c, i::Int) :: Vector{Int16} = i .+ r.index
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- reduce(vcat, map(idx, rows, 1:length(rows)))
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  elseif k == :l
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  rows[1].l
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  else
 
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  xyz :: Array{T}
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  ijkl :: Array{Int16}
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  Bijkl :: Array{Float32}
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+ target_size :: Vector{Int32}
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  end
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  function BiIntegral4c(
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  l :: Vector{Int64},
 
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  ijkl :: Array{Int16},
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  Bijkl :: Array{Float32}
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  ) where T<:Real
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+ target_size :: Array{Int32} = [length(Bijkl)]
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+ BiIntegral4c{T}(l, exp, xyz, ijkl, Bijkl, target_size)
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  end
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  "Stack array fields, excluding constant fields"
 
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  function stack(rows::Vector{BiIntegral4c}) :: BiIntegral4c
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  out = map(rows[1]) do field
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  k, fk = field
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+ if k ∈ (:ijkl, :Bijkl, :target_size)
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  reduce(vcat, map(r -> getfield(r, k), rows))
 
 
 
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  elseif k == :l
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  rows[1].l
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  else