File size: 3,066 Bytes
61e6ac9 |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 |
include("ShellGen.jl")
include("Integrals.jl")
"Alias for vectorized pair parameters"
const NPairParams = Vector{PairParams}
"Generate `n` mono-electronic integrals with pairs of momenta `(l1, l2)`."
function mono_integrals(l1::Int, l2::Int, n::Int)
dset = Vector{MonoIntegral}(undef, n)
map!(dset, 1:n) do _
p = PairParams()
basis = randPair(l1, l2, p)
mono_integral(basis)
end
end
"""Generate a random 2-electron sparse integral."""
function rand_bi_integral(l::Vector{Int}, param::Union{PairParams, QuadParams})
if size(l, 1) == 4
# sample 4-center basis set
l1, l2, l3, l4 = l
basis = randQuadruple(l1, l2, l3, l4, param, true)
elseif size(l, 1) == 2
l1, l2 = l
basis = randPair(l1, l2, param)
end
# compute integral
bi_integral(basis)
end
function rand_bi_integral(l::Vector{Int})
rand_bi_integral(l, size(l, 1) == 4 ? QuadParams() : PairParams())
end
"Generate `n` bi-electronic integrals with momenta quadruple `l`."
function bi_integrals(l::Vector{Int64}, n::Int)
dset = Vector{BiIntegral4c}(undef, n)
map!(dset, 1:n) do _
rand_bi_integral(l)
end
stack(dset)
end
"Enumerate quadruples `[l1, l2, l3, l4]`."
function bi_grid(lmax::Int)
out = Vector{Int64}[]
for l1 in 0:lmax
for l2 in l1:lmax
for l3 in l1:lmax
for l4 in l3:lmax
if l1 == l3 & l2 > l4
continue
end
l::Vector{Int64} = [l1, l2, l3, l4]
push!(out, l)
end
end
end
end
out
end
"Enumerate pairs `[l1, l2]`."
function mono_grid(lmax::Int)
out = Vector{Int64}[]
for l1 in 0:lmax
for l2 in l1:lmax
push!(out, [l1, l2])
end
end
out
end
"""
dump_mono_grid(lmax, n[, out[, h5=True]])
Dump mono-electronic integrals for `0 <= l1 <= l2 <= lmax`
"""
function dump_mono_grid(lmax::Int, n::Int, out::String, h5=true)
for (l1, l2) in mono_grid(lmax)
dset = stack(mono_integrals(l1, l2, n))
out_12 = out * "_$(l1)_$(l2)" * (h5 ? ".h5" : ".json")
h5 ? h5dump(out_12, dset) : dump(out_12, dset)
println("> $(out_12)")
end
end
function dump_mono_grid(lmax::Int, n::Int)
dump_mono_grid(lmax, n, "out/mono_$(n)")
end
"""
dump_bi_grid(lmax, n[, out[, h5=true]])
Dump bi-electronic integrals.
"""
function dump_bi_grid(grid::Vector{Vector{Int}}, n::Int, out::String, h5=true)
for l in grid
try
B = bi_integrals(l, n)
out_l = out * "_" * join(l, "_")
h5 ? h5dump(out_l * ".h5", B) : JSONdump(out_l * "*.json", B)
println("> " * out_l)
catch e
println(l, e)
throw(e)
end
end
end
function dump_bi_grid(lmax::Int, n::Int, out::String, h5::Bool=true, shells::Int64=4)
shells == 4 ?
dump_bi_grid(bi_grid(lmax), n, out, h5) :
dump_bi_grid(mono_grid(lmax), n, out, h5)
end
|