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Profiling ```repulsion```
Letícia Maria Pequeno Madureira edited this page Nov 25, 2023
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2 revisions
julia> Profile.print(format=:flat)
Count Overhead File Line Function
===== ======== ==== ==== ========
34 0 REPL[29] 1 macro expansion
34 0 REPL[29] 1 top-level scope
6 0 @Base/abstractarray.jl 873 similar
6 0 @Base/abstractarray.jl 874 similar
6 0 @Base/abstractarray.jl 1601 vcat
6 0 @Base/array.jl 721 _array_for
6 0 @Base/array.jl 724 _array_for
6 6 @Base/boot.jl 475 Array
6 0 @Base/boot.jl 484 Array
34 0 @Base/boot.jl 383 eval
34 0 @Base/client.jl 432 (::Base.var"#1010#1012"{Bool, B...
34 0 @Base/client.jl 552 _start()
34 0 @Base/client.jl 333 exec_options(opts::Base.JLOptions)
34 0 @Base/client.jl 416 run_main_repl(interactive::Bool...
1 0 @Base/combinatorics.jl 27 factorial
1 1 @Base/combinatorics.jl ? factorial_lookup
34 0 @Base/essentials.jl 887 #invokelatest#2
2 2 @Base/essentials.jl 13 getindex
34 0 @Base/essentials.jl 884 invokelatest
1 1 @Base/float.jl ? boys(ν::Int64, x::Float64)
1 1 @Base/int.jl 88 *
1 1 @Base/intfuncs.jl ? binomial(n::Int64, k::Int64)
1 1 @Base/intfuncs.jl 1092 binomial(n::Int64, k::Int64)
1 1 @Base/intfuncs.jl 1098 binomial(n::Int64, k::Int64)
34 0 ...file/src/Profile.jl 27 macro expansion
34 0 ...10/REPL/src/REPL.jl 376 run_repl(repl::REPL.AbstractREP...
34 0 ...10/REPL/src/REPL.jl 231 start_repl_backend(backend::REP...
34 0 ...10/REPL/src/REPL.jl 150 eval_user_input(ast::Any, backe...
34 0 ...10/REPL/src/REPL.jl 246 repl_backend_loop(backend::REPL...
34 0 ...10/REPL/src/REPL.jl 362 run_repl(repl::REPL.AbstractREP...
34 0 ...10/REPL/src/REPL.jl 228 kwcall(::NamedTuple, ::typeof(R...
1 1 ...ga/src/auxiliary.jl ? add_fast
2 2 ...ga/src/auxiliary.jl ? cₖ(j::Int64, l::Int64, m::Int64...
1 1 ...ga/src/auxiliary.jl 23 cₖ(j::Int64, l::Int64, m::Int64...
5 1 ...ga/src/auxiliary.jl 28 cₖ(j::Int64, l::Int64, m::Int64...
1 1 ...ga/src/auxiliary.jl 32 cₖ(j::Int64, l::Int64, m::Int64...
6 0 ...ga/src/auxiliary.jl 47 gaussianproduct(αᵢ::Float64, Rᵢ...
1 1 ...ga/src/auxiliary.jl 53 gaussianproduct(αᵢ::Float64, Rᵢ...
1 1 ...uzinaga/src/boys.jl 1 boys(ν::Int64, x::Float64)
1 0 ...uzinaga/src/boys.jl 3 boys(ν::Int64, x::Float64)
11 0 ...uzinaga/src/boys.jl 5 boys(ν::Int64, x::Float64)
1 1 ...ga/src/repulsion.jl ? Gxyz(lA::Int64, mA::Int64, nA::...
2 0 ...ga/src/repulsion.jl 29 Gxyz(lA::Int64, mA::Int64, nA::...
4 0 ...ga/src/repulsion.jl 30 Gxyz(lA::Int64, mA::Int64, nA::...
5 0 ...ga/src/repulsion.jl 43 Gxyz(lA::Int64, mA::Int64, nA::...
4 0 ...ga/src/repulsion.jl 50 Gxyz(lA::Int64, mA::Int64, nA::...
2 0 ...ga/src/repulsion.jl 57 Gxyz(lA::Int64, mA::Int64, nA::...
14 0 ...ga/src/repulsion.jl 60 Gxyz(lA::Int64, mA::Int64, nA::...
11 1 ...ga/src/repulsion.jl 13 gi(l::Int64, lp::Int64, r::Int6...
1 0 ...ga/src/repulsion.jl 105 repulsion(basis::Vector{BasisSe...
33 0 ...ga/src/repulsion.jl 110 repulsion(basis::Vector{BasisSe...
2 2 ...ga/src/repulsion.jl 1 θ(l::Int64, lA::Int64, lB::Int6...
8 0 ...ga/src/repulsion.jl 2 θ(l::Int64, lA::Int64, lB::Int6...
1 0 ...ga/src/repulsion.jl 3 θ(l::Int64, lA::Int64, lB::Int6...
1 1 ...unctions/src/erf.jl 15 _erf
1 0 ...unctions/src/erf.jl 13 erf
10 10 ...ctions/src/gamma.jl 577 _gamma
10 0 ...ctions/src/gamma.jl 567 gamma
1 0 ...ns/src/gamma_inc.jl 937 _gamma_inc(a::Float64, x::Float...
1 0 ...ns/src/gamma_inc.jl 858 gamma_inc
Total snapshots: 156. Utilization: 25% across all threads and tasks. Use the `groupby` kwarg to break down by thread and/or task.This is the change on the BasisSets.jl package
julia> @benchmark parsebasis(mol, "6-21g")
BenchmarkTools.Trial: 132 samples with 1 evaluation.
Range (min … max): 26.997 ms … 129.966 ms ┊ GC (min … max): 0.00% … 0.00%
Time (median): 35.509 ms ┊ GC (median): 0.00%
Time (mean ± σ): 38.202 ms ± 11.909 ms ┊ GC (mean ± σ): 0.00% ± 0.00%
▁ ▁ █ ▆
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27 ms Histogram: frequency by time 87.5 ms <
Memory estimate: 114.91 KiB, allocs estimate: 1232.