modifications to embedding and Tucker function

ACEsuit · Dec 1, 2023 · 931f8f5 · 931f8f5
1 parent ad516e8
commit 931f8f5
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Showing 3 changed files with 20 additions and 11 deletions.
diff --git a/src/bflow3d.jl b/src/bflow3d.jl
@@ -257,7 +257,7 @@ function BFwf_lux(Nel::Integer, bRnl, bYlm, nuclei, TD::Tucker; totdeg = 15,
    jastrow_layer = ACEpsi.lux(js)
 
    BFwf_chain = Chain(; ϕnlm = aobasis_layer, bA = pooling_layer, TK = tucker_layer,
-                        reshape = Lux.Parallel(nothing, (myReshapeLayer((Nel, 3 * TD.P)) for i = 1:Nel)...), 
+                        #reshape = Lux.Parallel(nothing, (myReshapeLayer((Nel, 3 * TD.P)) for i = 1:Nel)...), 
                         bAA = Lux.Parallel(nothing, (deepcopy(corr_layer) for i = 1:Nel)...), 
                         hidden1 = Lux.Parallel(nothing, (LinearLayer(length(corr1), 1) for i = 1:Nel)...),
                         l_concat = WrappedFunction(x -> hcat(x...)),

diff --git a/src/tensordecomposition/Tucker.jl b/src/tensordecomposition/Tucker.jl
@@ -41,7 +41,9 @@ _valtype(l::TuckerLayer, x::AbstractArray, ps)  = promote_type(eltype(x), eltype
 
 function (l::TuckerLayer)(x::AbstractArray, ps, st)
     #@tullio out[i, j, p] := ps.W[j, p, m, k] * x[i, j, m, k]
-    out = ntuple(i -> (@tullio out[i, j, p] := ps.W[i, j, p, m, k] * x[i, j, m, k] (m in 1:l.M, k in 1:l.K)), l.Nel)
+    #out = ntuple(a -> (@tullio out[i, j, p] := ps.W[a, j, p, m, k] * x[i, j, m, k] (m in 1:l.M, k in 1:l.K)), l.Nel)
+    A = @tullio out[a, i, j, p] := ps.W[a, j, p, m, k] * x[i, j, m, k] (m in 1:l.M, k in 1:l.K)
+    out = ntuple(a -> reshape(A[a,:,:,:], l.Nel, :), l.Nel)
     ignore_derivatives() do
         release!(x)
     end

diff --git a/src/vmc/multilevel.jl b/src/vmc/multilevel.jl
@@ -32,20 +32,29 @@ end
 function EmbeddingW!(ps, ps2, spec, spec2, spec1p, spec1p2, specAO, specAO2)
     readable_spec = displayspec(spec, spec1p)
     readable_spec2 = displayspec(spec2, spec1p2)
-    @assert size(ps.branch.bf.hidden1.W, 1) == size(ps2.branch.bf.hidden1.W, 1)
-    @assert size(ps.branch.bf.hidden1.W, 2) ≤ size(ps2.branch.bf.hidden1.W, 2)
+    #@assert size(ps.branch.bf.hidden1.W, 1) == size(ps2.branch.bf.hidden1.W, 1)
+    #@assert size(ps.branch.bf.hidden1.W, 2) ≤ size(ps2.branch.bf.hidden1.W, 2)
+    @assert size(ps.branch.bf.hidden1.layer_1.W, 1) == size(ps2.branch.bf.hidden1.layer_1.W, 1)
+    @assert size(ps.branch.bf.hidden1.layer_1.W, 2) ≤ size(ps2.branch.bf.hidden1.layer_1.W, 2)
+
     @assert all(t in readable_spec2 for t in readable_spec)
     @assert all(t in specAO2 for t in specAO)
 
     # set all parameters to zero
-    ps2.branch.bf.hidden1.W .= 0.0
+    #ps2.branch.bf.hidden1.W .= 0.0
+    for i in keys(ps.branch.bf.hidden1)
+        ps2.branch.bf.hidden1[i].W .= 0.0
+    end
 
     # _map[spect] = index in readable_spec2
     _map  = _invmap(readable_spec2)
     _mapAO  = _invmapAO(specAO2)
     # embed
     for (idx, t) in enumerate(readable_spec)
-        ps2.branch.bf.hidden1.W[:, _map[t]] = ps.branch.bf.hidden1.W[:, idx]
+        #ps2.branch.bf.hidden1.W[:, _map[t]] = ps.branch.bf.hidden1.W[:, idx]
+        for i in keys(ps.branch.bf.hidden1)
+            ps2.branch.bf.hidden1[i].W[:, _map[t]] = ps.branch.bf.hidden1[i].W[:, idx]
+        end
     end
     if :ϕnlm in keys(ps.branch.bf)
         if :ζ in keys(ps.branch.bf.ϕnlm)
@@ -58,7 +67,8 @@ function EmbeddingW!(ps, ps2, spec, spec2, spec1p, spec1p2, specAO, specAO2)
 
     if :TK in keys(ps.branch.bf)
         ps2.branch.bf.TK.W .= 0
-        ps2.branch.bf.TK.W[:,1:size(ps.branch.bf.TK.W)[2],:,1:size(ps.branch.bf.TK.W)[4]] .= ps.branch.bf.TK.W
+        # W = randn(rng, l.Nel, 3, l.P, l.M, l.K)
+        ps2.branch.bf.TK.W[:,:,1:size(ps.branch.bf.TK.W)[3],:,1:size(ps.branch.bf.TK.W)[5]] .= ps.branch.bf.TK.W
     end
     return ps2
 end
@@ -108,10 +118,7 @@ function gd_GradientByVMC_multilevel(opt_vmc::VMC_multilevel, sam::MHSampler, ha
        end
        ν = maximum(length.(spec))
        if :hidden1 in keys(ps.branch.bf)
-            _basis_size = size(ps.branch.bf.hidden1.W, 2)
-            @info("level = $l, order = $ν, size of basis = $_basis_size")
-       elseif :hidden1 in keys(ps.branch.bf.Pds.layer_1)
-            _basis_size = size(ps.branch.bf.Pds.layer_1.hidden1.W, 2)
+            _basis_size = size(ps.branch.bf.hidden1[1].W, 2)
             @info("level = $l, order = $ν, size of basis = $_basis_size")
        else 
             @info("level = $l, order = $ν")