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include("ShellGen.jl") |
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include("Integrals.jl") |
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"Alias for vectorized pair parameters" |
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const NPairParams = Vector{PairParams} |
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"Generate `n` mono-electronic integrals with pairs of momenta `(l1, l2)`." |
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function mono_integrals(l1::Int, l2::Int, n::Int) |
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dset = Vector{MonoIntegral}(undef, n) |
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map!(dset, 1:n) do _ |
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p = PairParams() |
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basis = randPair(l1, l2, p) |
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mono_integral(basis) |
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end |
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end |
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"""Generate a random 2-electron sparse integral.""" |
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function rand_bi_integral(l::Vector{Int}, param::Union{PairParams, QuadParams}) |
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if size(l, 1) == 4 |
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l1, l2, l3, l4 = l |
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basis = randQuadruple(l1, l2, l3, l4, param, true) |
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elseif size(l, 1) == 2 |
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l1, l2 = l |
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basis = randPair(l1, l2, param) |
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end |
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bi_integral(basis) |
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end |
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function rand_bi_integral(l::Vector{Int}) |
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rand_bi_integral(l, size(l, 1) == 4 ? QuadParams() : PairParams()) |
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end |
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"Generate `n` bi-electronic integrals with momenta quadruple `l`." |
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function bi_integrals(l::Vector{Int64}, n::Int) |
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dset = Vector{BiIntegral4c}(undef, n) |
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map!(dset, 1:n) do _ |
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rand_bi_integral(l) |
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end |
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stack(dset) |
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end |
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"Enumerate quadruples `[l1, l2, l3, l4]`." |
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function bi_grid(lmax::Int) |
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out = Vector{Int64}[] |
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for l1 in 0:lmax |
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for l2 in l1:lmax |
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for l3 in l1:lmax |
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for l4 in l3:lmax |
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if l1 == l3 & l2 > l4 |
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continue |
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end |
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l::Vector{Int64} = [l1, l2, l3, l4] |
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push!(out, l) |
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end |
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end |
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end |
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end |
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out |
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end |
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"Enumerate pairs `[l1, l2]`." |
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function mono_grid(lmax::Int) |
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out = Vector{Int64}[] |
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for l1 in 0:lmax |
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for l2 in l1:lmax |
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push!(out, [l1, l2]) |
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end |
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end |
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out |
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end |
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""" |
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dump_mono_grid(lmax, n[, out[, h5=True]]) |
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Dump mono-electronic integrals for `0 <= l1 <= l2 <= lmax` |
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""" |
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function dump_mono_grid(lmax::Int, n::Int, out::String, h5=true) |
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for (l1, l2) in mono_grid(lmax) |
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dset = stack(mono_integrals(l1, l2, n)) |
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out_12 = out * "_$(l1)_$(l2)" * (h5 ? ".h5" : ".json") |
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h5 ? h5dump(out_12, dset) : dump(out_12, dset) |
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println("> $(out_12)") |
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end |
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end |
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function dump_mono_grid(lmax::Int, n::Int) |
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dump_mono_grid(lmax, n, "out/mono_$(n)") |
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end |
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""" |
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dump_bi_grid(lmax, n[, out[, h5=true]]) |
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Dump bi-electronic integrals. |
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""" |
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function dump_bi_grid(grid::Vector{Vector{Int}}, n::Int, out::String, h5=true) |
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for l in grid |
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try |
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B = bi_integrals(l, n) |
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out_l = out * "_" * join(l, "_") |
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h5 ? h5dump(out_l * ".h5", B) : JSONdump(out_l * "*.json", B) |
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println("> " * out_l) |
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catch e |
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println(l, e) |
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throw(e) |
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end |
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end |
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end |
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function dump_bi_grid(lmax::Int, n::Int, out::String, h5::Bool=true, shells::Int64=4) |
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shells == 4 ? |
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dump_bi_grid(bi_grid(lmax), n, out, h5) : |
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dump_bi_grid(mono_grid(lmax), n, out, h5) |
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end |
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