finish outer ace evaluation too

ACEsuit · Nov 14, 2023 · 6f65cc0 · 6f65cc0
1 parent c1c878b
commit 6f65cc0
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Showing 2 changed files with 21 additions and 10 deletions.
diff --git a/src/uface.jl b/src/uface.jl
@@ -27,16 +27,16 @@ UFACE_inner(rbasis, ybasis, abasis, aadot) =
                TSafe(ArrayPool(FlexArrayCache)), 
                Dict())
 
-struct UFACE{N, TR, TY, TA, TAA}
-   _i2z::NTuple{N, Int}
-   ace_inner::NTuple{N, UFACE_inner{TR, TY, TA, TAA}}
+struct UFACE{NZ, INNER}
+   _i2z::NTuple{NZ, Int}
+   ace_inner::INNER
 end
 
 
-function evaluate(ace::UFACE, Rs, Zs, zi) 
+function ACEbase.evaluate(ace::UFACE, Rs, Zs, zi) 
    i_zi = _z2i(ace, zi)
    ace_inner = ace.ace_inner[i_zi]
-   return evaluate(ace_inner, Rs, Zs)
+   return ACEbase.evaluate(ace_inner, Rs, Zs)
 end
 
 
@@ -157,3 +157,13 @@ function uface_from_ace1_inner(mbpot, iz; n_spl_points = 100)
 
    return UFACE_inner(rbasis_new, rYlm_basis_sc, A_basis, aadot)
 end
+
+
+function uface_from_ace1(mbpot; n_spl_points = 100)
+   NZ = length(mbpot.pibasis.zlist)
+   _i2z = tuple(Int.(mbpot.pibasis.zlist.list)...)
+   ace_inner = tuple( 
+         [ uface_from_ace1_inner(mbpot, iz; n_spl_points = n_spl_points) 
+           for iz = 1:NZ ]... )
+   return UFACE(_i2z, ace_inner)           
+end
diff --git a/test/test_import_ace1.jl b/test/test_import_ace1.jl
@@ -12,10 +12,10 @@ model = acemodel(; elements = elements, order = 3, totaldegree = 10)
 pot = model.potential
 mbpot = pot.components[2]
 
-## 
-
+# conver to UFACE format 
 ace1 = UltraFastACE.uface_from_ace1_inner(mbpot, 1; n_spl_points = 10_000)
 
+uf_ace = UltraFastACE.uface_from_ace1(mbpot; n_spl_points = 10_000)
 
 ## ------------------------------------
 
@@ -24,14 +24,15 @@ for ntest = 1:30
    Nat = 12; r0 = 0.9 * rnn(:Si); r1 = 1.3 * rnn(:Si)
    Rs = [ (r0 + (r1 - r0) * rand()) * ACE1.Random.rand_sphere() for _=1:Nat ]
    iz0 = 1 
-   z0 = JuLIP.Potentials.i2z(mbpot, 1)
+   z0 = rand(AtomicNumber.(elements)) # JuLIP.Potentials.i2z(mbpot, 1)
    Zs = [ rand(AtomicNumber.(elements)) for _ = 1:Nat ]
 
-   v1 = ACEbase.evaluate(mbpot, Rs, Zs, z0)
-   v2 = ACEbase.evaluate(ace1, Rs, Zs)
+   v1 = evaluate(mbpot, Rs, Zs, z0)
+   v2 = evaluate(uf_ace, Rs, Zs, z0)
 
    print_tf(
       @test abs(v1 - v2) / (abs(v1) + abs(v2)) < 1e-10
             )  
 end
 println() 
+