rq draft

test/test_bflow_lux1ps.jl

@@ -15,9 +15,14 @@ using BenchmarkTools
 
 using HyperDualNumbers: Hyper
 
-totdegree = 8
-Nel = 5
-X = randn(Nel)
+totdegree = [34]
+Nel = 30
+rs = 1 # Wigner-Seitz radius r_s for 1D = 1/(2ρ); where ρ = N/L
+ρ = 1 / (2 * rs) # (average density)
+L = Nel / ρ # supercell size
+b = 1 # harmonic trap strength (the larger the "flatter") or simply "width"
+
+X = (rand(Nel).-1/2)*L # uniform distribution [-L/2,L/2]
 Σ = rand(spins(), Nel)
 hX = [Hyper(x, 0, 0, 0) for x in X]
 hX[1] = Hyper(X[1], 1, 1, 0)
@@ -29,11 +34,17 @@ hX[1] = Hyper(X[1], 1, 1, 0)
 ord = length(totdegree)
 Pn = Polynomials4ML.RTrigBasis(maximum(totdegree)+ord)
 trans = x -> 2 * pi * x
-BF, spec, spec1p = BFwf1dps_lux(Nel, Pn; ν = 2, trans = trans, totdeg = 5)
+BF, spec, spec1p = BFwf1dps_lux(Nel, Pn; ν = ord, trans = trans, totdeg = totdegree[1])
 ps, st = setupBFState(MersenneTwister(1234), BF, Σ)
 
-BF2, spec2, spec1p2 = BFwf1dps_lux(Nel, Pn; ν = 2, trans = trans, totdeg = 8)
-ps2, st2 = setupBFState(MersenneTwister(1234), BF2, Σ)
+# BF2, spec2, spec1p2 = BFwf1dps_lux(Nel, Pn; ν = ord, trans = trans, totdeg = 8)
+# ps2, st2 = setupBFState(MersenneTwister(1234), BF2, Σ)
+
+## check spec if needed
+function getnicespec(spec::Vector, spec1p::Vector)
+    return [[spec1p[i] for i = spec[j]] for j = eachindex(spec)]
+end
+@show getnicespec(spec, spec1p);
 
 A = BF(X, ps, st)
 hA = BF(hX, ps, st)
@@ -118,6 +129,42 @@ for h in  0.1.^(5:13)
          Δfh += (F(XΔX_add) - f0) / h^2
          Δfh += (F(XΔX_sub) - f0) / h^2
    end
-   @printf(" %.1e | %.2e \n", h, abs(Δfh - Δ1))
+   @printf(" %.1e | %.2e | %.10e \n", h, abs(Δfh - Δ1), Δfh)
 end
 
+# pair potential
+using ACEpsi.vmc: gradient, laplacian, grad_params, SumH, MHSampler, VMC, gd_GradientByVMC, d1_lattice, adamW
+function v_ewald(x::AbstractFloat, b::Real, L::Real, M::Integer, K::Integer)
+
+   erfox(y) = (erf(y) - 2 / sqrt(pi) * y) / (y + eps(y)) + 2 / sqrt(pi)
+   f1(m) = (y = abs(x - m * L) / (2 * b); (sqrt(π) * erfcx(y) - erfox(y)) / (2 * b))
+   f2(n) = (G = 2 * π / L; expint((b * G * n)^2) * cos(G * n * x))
+
+   return sum(f1, -M:M) + sum(f2, 1:K) * 2 / L
+end
+M = 500
+K = 50
+vb(x) = v_ewald(x, b, L, M, K)
+V(X::AbstractVector) = sum(vb(X[i]-X[j]) for i = 1:length(X)-1 for j = i+1:length(X));
+# Mdelung energy
+Mad = (Nel / 2) * (vb(0.0) - sqrt(pi) / (2 * b))
+
+
+Kin(wf, X::AbstractVector, ps, st) = -0.5 * laplacian(wf, X, ps, st)
+Vext(wf, X::AbstractVector, ps, st) = 0.0
+Vee(wf, X::AbstractVector, ps, st) = V(X) + Mad
+
+# define lattice pts for sampler_restart # considering deleting this altogether
+spacing = L / Nel
+x0 = -L / 2 + spacing / 2
+Lattice = [x0 + (k - 1) * spacing for k = 1:Nel]
+d = d1_lattice(Lattice)
+
+burnin = 2000
+N_chain = 1000
+MaxIters = 200
+lr = 0.0002
+lr_dc = 100
+
+ham = SumH(Kin, Vext, Vee)
+sam = MHSampler(BF, Nel, Δt = 0.5*L , burnin = burnin, nchains = N_chain, d = d) # d = d for now