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Benchmarking

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Letícia Maria Pequeno Madureira edited this page Nov 23, 2023 · 1 revision

Version 0.1.1

This benchmark is for the molecule HF at STO-3G basis set:

julia> mol.coords
2×3 Matrix{Float64}:
 0.0  0.0   0.85
 0.0  0.0  -0.85
julia> @benchmark overlap(basis)
BenchmarkTools.Trial: 10000 samples with 1 evaluation.
 Range (min … max):   90.959 μs …  23.611 ms  ┊ GC (min … max): 0.00% … 99.49%
 Time  (median):      98.730 μs               ┊ GC (median):    0.00%
 Time  (mean ± σ):   104.829 μs ± 309.708 μs  ┊ GC (mean ± σ):  6.08% ±  2.21%

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  91 μs            Histogram: frequency by time          106 μs <

 Memory estimate: 102.17 KiB, allocs estimate: 5221.
julia> @benchmark kinetic(basis, mol)
BenchmarkTools.Trial: 10000 samples with 1 evaluation.
 Range (min … max):  268.834 μs …  23.071 ms  ┊ GC (min … max): 0.00% … 98.61%
 Time  (median):     285.041 μs               ┊ GC (median):    0.00%
 Time  (mean ± σ):   298.918 μs ± 433.064 μs  ┊ GC (mean ± σ):  5.01% ±  3.50%

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  ▁▁▂▄▇██████▇▅▄▃▃▂▂▃▄▄▆███████▇▇▆▅▅▄▄▃▃▃▃▂▂▂▂▂▂▂▂▂▁▁▁▁▁▁▁▁▁▁▁▁ ▃
  269 μs           Histogram: frequency by time          312 μs <

 Memory estimate: 254.05 KiB, allocs estimate: 7165.
julia> @benchmark attraction(basis, mol)
BenchmarkTools.Trial: 10000 samples with 1 evaluation.
 Range (min … max):  359.500 μs …  15.138 ms  ┊ GC (min … max): 0.00% … 97.29%
 Time  (median):     369.958 μs               ┊ GC (median):    0.00%
 Time  (mean ± σ):   379.323 μs ± 280.435 μs  ┊ GC (mean ± σ):  2.32% ±  3.14%

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  360 μs           Histogram: frequency by time          388 μs <

 Memory estimate: 170.47 KiB, allocs estimate: 5405.
julia> @benchmark repulsion(basis, mol)
BenchmarkTools.Trial: 34 samples with 1 evaluation.
 Range (min … max):  143.927 ms … 166.906 ms  ┊ GC (min … max): 0.00% … 10.89%
 Time  (median):     148.397 ms               ┊ GC (median):    0.00%
 Time  (mean ± σ):   149.605 ms ±   4.766 ms  ┊ GC (mean ± σ):  2.36% ±  2.82%

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  144 ms           Histogram: frequency by time          167 ms <

 Memory estimate: 66.62 MiB, allocs estimate: 1279502.

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.
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