maartenvd

initial lsmr draft

1

Initial implementation of lsmr. There are no tests yet, and some parts can be cleaned up.

In one of the packages I use there is a struct that gets partially initialized. This makes it so mxarray fails because of : mxarray.jl:488 ` set_field(mx, names_str[i], mxarray(getfield(d, names[i])))...

optimaltree can fail for empty contractions, but can be made to work with these small changes

mutating calls

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Is it possible to somehow define derivatives of in-place mutating functions? Eg axpy!(a,x,y) updates y to be y = a*x+y, and therefore it's derivative also needs to be updated. Apologies...

planar scalars

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``` t = TensorMap(rand,ComplexF64,ℂ^2,ℂ^2); @planar2 y[-1;-2] := t[-1;1]*t[1;-2]*exp(3*4) ``` fails

broadcast type preservation

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appears to solve the diffractor-zygote case in https://github.com/FluxML/Zygote.jl/issues/1301 @mcabbott

writing rules for <:AbstractArray

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How should one write "proper" rules for methods that work for generic AbstractArray objects? As an example, take this function: ``` function _setindex(a::AbstractArray,v,args...) b::typeof(a) = copy(a); b[args...] = v b...

ProjectTo access to undefined reference

5

``` struct test a end ProjectTo(Vector{test}(undef,4)) ``` fails, as ProjectTo tries to iterate the elements of the vector, which are not defined

energy difference

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pyscf: ``` from pyscf import gto mol_h2o = gto.M(atom = 'N 0 0 0.2; N 0 0 0', basis = 'sto-3g') from pyscf import scf rhf_h2o = scf.RHF(mol_h2o) e_h2o =...

protocol

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Is the protocol somewhere documented? I'm also a bit confused, are you allowed to query a couple of parameters and then send your next move to the server which will...