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ACEsuit / ACEpsi.jl

ACE wave function parameterizations
MIT License
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Gradient w.r.t. parameters #10

Closed cortner closed 1 year ago

cortner commented 1 year ago

CC @CheukHinHoJerry

cortner commented 1 year ago

this is ready to merge as well, we can do both together tomorrow.

cortner commented 1 year ago

I've partially fixed the performance now. There is probably more to be found, but I'm happy for now. This is ready to merge for me. @CheukHinHoJerry please confirm.

Test 1: with a minimal model 

Nel = 4
polys = legendre_basis(8)
wf = BFwf(Nel, polys; ν=3)

we get 

[ Info: ψ
  4.780 μs (6 allocations: 672 bytes)
[ Info: ∇ψ
  12.250 μs (30 allocations: 71.36 KiB)
[ Info: Δψ
  38.750 μs (153 allocations: 95.41 KiB)
[ Info: ∇Δψ
  57.667 μs (183 allocations: 297.28 KiB)

Test 2: with a larger model 

Nel = 8
polys = legendre_basis(10)
wf = BFwf(Nel, polys; ν=4)

we get

[ Info: ψ
  78.875 μs (6 allocations: 1.52 KiB)
[ Info: ∇ψ
  159.083 μs (30 allocations: 797.11 KiB)
[ Info: Δψ
  633.291 μs (183 allocations: 889.19 KiB)
[ Info: ∇Δψ
  726.209 μs (245 allocations: 3.19 MiB)
CheukHinHoJerry commented 1 year ago

Sure! Maybe we can merge later today if you are free. I will be at IAM in the afternoon.

cortner commented 1 year ago

Since there are no conflicts, I think I can just merge then. (I'm at home again today)