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Merged
leburgel merged 12 commits into from
May 27, 2026
Merged

Rework fixed-point differentiation #386

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31fb602
Attempt to rework fixed-point differentiation
leburgel May 20, 2026
127958a
Fixes and cleanup
leburgel May 21, 2026
914c3f3
Merge branch 'main' into lb/remove_iterscheme
leburgel May 21, 2026
2cb828d
Merge branch 'main' into lb/remove_iterscheme
leburgel May 21, 2026
3aa703f
Undo oopsie
leburgel May 21, 2026
0359e56
Fix and finish docstring
leburgel May 21, 2026
7fd3fc7
Only use existing references...
leburgel May 21, 2026
ab748b4
Fix accidentally renamed keyword argument
leburgel May 22, 2026
8ca53a3
Unbreak input check
leburgel May 22, 2026
6ef13ae
Fixes and review comments
leburgel May 22, 2026
7d3df91
Fix and rerun examples
leburgel May 26, 2026
abb7c93
Merge remote-tracking branch 'origin/main' into lb/remove_iterscheme
leburgel May 26, 2026
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159 changes: 78 additions & 81 deletions docs/src/examples/3d_ising_partition_function/index.md
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5 changes: 1 addition & 4 deletions docs/src/examples/3d_ising_partition_function/main.ipynb
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Expand Up @@ -200,10 +200,7 @@
"outputs": [],
"source": [
"boundary_alg = SimultaneousCTMRG(; maxiter = 150, tol = 1.0e-8, verbosity = 1)\n",
"rrule_alg = EigSolver(;\n",
" solver_alg = KrylovKit.Arnoldi(; maxiter = 30, tol = 1.0e-6, eager = true),\n",
" iterscheme = :fixed,\n",
")\n",
"rrule_alg = FixedPointGradient(; solver_alg = KrylovKit.Arnoldi(; maxiter = 30, tol = 1.0e-6, eager = true))\n",
"T = InfinitePEPO(O)\n",
"\n",
"function pepo_costfun((peps, env_double_layer, env_triple_layer))\n",
Expand Down
308 changes: 154 additions & 154 deletions docs/src/examples/bose_hubbard/index.md
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6 changes: 3 additions & 3 deletions docs/src/examples/bose_hubbard/main.ipynb
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Expand Up @@ -157,7 +157,7 @@
"outputs": [],
"source": [
"boundary_alg = (; tol = 1.0e-8, alg = :SimultaneousCTMRG, trunc = (; alg = :FixedSpaceTruncation))\n",
"gradient_alg = (; tol = 1.0e-6, maxiter = 10, alg = :LinSolver, iterscheme = :fixed)\n",
"gradient_alg = (; tol = 1.0e-6, maxiter = 10, solver_alg = (; alg = :GMRES))\n",
"optimizer_alg = (; tol = 1.0e-4, alg = :LBFGS, maxiter = 150, ls_maxiter = 2, ls_maxfg = 2);"
]
},
Expand All @@ -174,7 +174,7 @@
" switch between the CTMRG flavors `alg=:SimultaneousCTMRG` and `alg=:SequentialCTMRG` to\n",
" improve convergence. Of course the tolerances of the algorithms and their subalgorithms\n",
" also have to be compatible. For more details on the available options, see the\n",
" [`fixedpoint`](@ref) docstring.\n",
" `fixedpoint` docstring.\n",
"\n",
"Keep in mind that the PEPS is constructed from a unit cell of spaces, so we have to make a\n",
"matrix of `V_peps` spaces:"
Expand Down Expand Up @@ -254,4 +254,4 @@
},
"nbformat": 4,
"nbformat_minor": 3
}
}
101 changes: 51 additions & 50 deletions docs/src/examples/c4v_ctmrg/index.md
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Expand Up @@ -95,7 +95,7 @@ env₀, = leading_boundary(env_random_c4v, peps₀; alg = :C4vCTMRG, tol = 1.0e-

````
[ Info: CTMRG init: obj = -1.430301957018e-02 err = 1.0000e+00
[ Info: CTMRG conv 36: obj = +8.685181513863e+00 err = 6.8459865700e-11 time = 1.30 sec
[ Info: CTMRG conv 36: obj = +8.685181513863e+00 err = 6.8747905068e-11 time = 1.82 sec

````

Expand All @@ -115,27 +115,27 @@ peps, env, E, = fixedpoint(

````
[ Info: LBFGS: initializing with f = -5.047653728981e-01, ‖∇f‖ = 1.9060e-01
[ Info: LBFGS: iter 1, Δt 1.41 s: f = -5.056459159937e-01, ‖∇f‖ = 1.3798e-01, α = 1.00e+00, m = 0, nfg = 1
[ Info: LBFGS: iter 2, Δt 737.1 ms: f = -6.375541333037e-01, ‖∇f‖ = 1.7202e-01, α = 2.79e+01, m = 1, nfg = 5
[ Info: LBFGS: iter 3, Δt 26.1 ms: f = -6.486427009452e-01, ‖∇f‖ = 1.3183e-01, α = 1.00e+00, m = 2, nfg = 1
[ Info: LBFGS: iter 4, Δt 27.6 ms: f = -6.520903819553e-01, ‖∇f‖ = 1.2693e-01, α = 1.00e+00, m = 3, nfg = 1
[ Info: LBFGS: iter 5, Δt 19.3 ms: f = -6.543775422131e-01, ‖∇f‖ = 8.4368e-02, α = 1.00e+00, m = 4, nfg = 1
[ Info: LBFGS: iter 6, Δt 23.7 ms: f = -6.574414623345e-01, ‖∇f‖ = 9.2421e-02, α = 1.00e+00, m = 5, nfg = 1
[ Info: LBFGS: iter 7, Δt 24.8 ms: f = -6.589599949721e-01, ‖∇f‖ = 4.1336e-02, α = 1.00e+00, m = 6, nfg = 1
[ Info: LBFGS: iter 8, Δt 19.2 ms: f = -6.593158985369e-01, ‖∇f‖ = 1.6527e-02, α = 1.00e+00, m = 7, nfg = 1
[ Info: LBFGS: iter 9, Δt 24.1 ms: f = -6.594942583549e-01, ‖∇f‖ = 1.3210e-02, α = 1.00e+00, m = 8, nfg = 1
[ Info: LBFGS: iter 10, Δt 22.2 ms: f = -6.598272997895e-01, ‖∇f‖ = 1.2343e-02, α = 1.00e+00, m = 9, nfg = 1
[ Info: LBFGS: iter 11, Δt 18.5 ms: f = -6.600089784768e-01, ‖∇f‖ = 8.5851e-03, α = 1.00e+00, m = 10, nfg = 1
[ Info: LBFGS: iter 12, Δt 21.3 ms: f = -6.601648097143e-01, ‖∇f‖ = 3.1456e-03, α = 1.00e+00, m = 11, nfg = 1
[ Info: LBFGS: iter 13, Δt 20.4 ms: f = -6.601883355292e-01, ‖∇f‖ = 2.2842e-03, α = 1.00e+00, m = 12, nfg = 1
[ Info: LBFGS: iter 14, Δt 17.2 ms: f = -6.602036974772e-01, ‖∇f‖ = 2.8361e-03, α = 1.00e+00, m = 13, nfg = 1
[ Info: LBFGS: iter 15, Δt 20.3 ms: f = -6.602112757039e-01, ‖∇f‖ = 2.0029e-03, α = 1.00e+00, m = 14, nfg = 1
[ Info: LBFGS: iter 16, Δt 16.5 ms: f = -6.602199349095e-01, ‖∇f‖ = 1.2421e-03, α = 1.00e+00, m = 15, nfg = 1
[ Info: LBFGS: iter 17, Δt 19.7 ms: f = -6.602252742030e-01, ‖∇f‖ = 7.3767e-04, α = 1.00e+00, m = 16, nfg = 1
[ Info: LBFGS: iter 18, Δt 15.8 ms: f = -6.602292481916e-01, ‖∇f‖ = 6.4543e-04, α = 1.00e+00, m = 17, nfg = 1
[ Info: LBFGS: iter 19, Δt 19.8 ms: f = -6.602308444814e-01, ‖∇f‖ = 3.7333e-04, α = 1.00e+00, m = 18, nfg = 1
[ Info: LBFGS: iter 20, Δt 15.6 ms: f = -6.602310765298e-01, ‖∇f‖ = 2.5277e-04, α = 1.00e+00, m = 19, nfg = 1
[ Info: LBFGS: converged after 21 iterations and time 1.42 m: f = -6.602310926956e-01, ‖∇f‖ = 2.8135e-05
[ Info: LBFGS: iter 1, Δt 2.34 s: f = -5.056459154685e-01, ‖∇f‖ = 1.3798e-01, α = 1.00e+00, m = 0, nfg = 1
[ Info: LBFGS: iter 2, Δt 1.35 s: f = -6.375540411480e-01, ‖∇f‖ = 1.7202e-01, α = 2.79e+01, m = 1, nfg = 5
[ Info: LBFGS: iter 3, Δt 88.7 ms: f = -6.486432922192e-01, ‖∇f‖ = 1.3180e-01, α = 1.00e+00, m = 2, nfg = 1
[ Info: LBFGS: iter 4, Δt 83.6 ms: f = -6.520905366689e-01, ‖∇f‖ = 1.2693e-01, α = 1.00e+00, m = 3, nfg = 1
[ Info: LBFGS: iter 5, Δt 56.9 ms: f = -6.543779478695e-01, ‖∇f‖ = 8.4374e-02, α = 1.00e+00, m = 4, nfg = 1
[ Info: LBFGS: iter 6, Δt 247.8 ms: f = -6.574474245322e-01, ‖∇f‖ = 9.2229e-02, α = 1.00e+00, m = 5, nfg = 1
[ Info: LBFGS: iter 7, Δt 61.8 ms: f = -6.589601436841e-01, ‖∇f‖ = 4.1340e-02, α = 1.00e+00, m = 6, nfg = 1
[ Info: LBFGS: iter 8, Δt 825.9 ms: f = -6.593161746362e-01, ‖∇f‖ = 1.6522e-02, α = 1.00e+00, m = 7, nfg = 1
[ Info: LBFGS: iter 9, Δt 54.0 ms: f = -6.594944356059e-01, ‖∇f‖ = 1.3207e-02, α = 1.00e+00, m = 8, nfg = 1
[ Info: LBFGS: iter 10, Δt 52.6 ms: f = -6.598273620830e-01, ‖∇f‖ = 1.2344e-02, α = 1.00e+00, m = 9, nfg = 1
[ Info: LBFGS: iter 11, Δt 57.6 ms: f = -6.600090370406e-01, ‖∇f‖ = 8.5852e-03, α = 1.00e+00, m = 10, nfg = 1
[ Info: LBFGS: iter 12, Δt 54.0 ms: f = -6.601648157098e-01, ‖∇f‖ = 3.1453e-03, α = 1.00e+00, m = 11, nfg = 1
[ Info: LBFGS: iter 13, Δt 52.2 ms: f = -6.601883494928e-01, ‖∇f‖ = 2.2795e-03, α = 1.00e+00, m = 12, nfg = 1
[ Info: LBFGS: iter 14, Δt 57.5 ms: f = -6.602037369209e-01, ‖∇f‖ = 2.8426e-03, α = 1.00e+00, m = 13, nfg = 1
[ Info: LBFGS: iter 15, Δt 72.6 ms: f = -6.602113170057e-01, ‖∇f‖ = 2.0017e-03, α = 1.00e+00, m = 14, nfg = 1
[ Info: LBFGS: iter 16, Δt 46.8 ms: f = -6.602199370404e-01, ‖∇f‖ = 1.2403e-03, α = 1.00e+00, m = 15, nfg = 1
[ Info: LBFGS: iter 17, Δt 50.6 ms: f = -6.602252410568e-01, ‖∇f‖ = 7.3832e-04, α = 1.00e+00, m = 16, nfg = 1
[ Info: LBFGS: iter 18, Δt 49.3 ms: f = -6.602292169513e-01, ‖∇f‖ = 6.4978e-04, α = 1.00e+00, m = 17, nfg = 1
[ Info: LBFGS: iter 19, Δt 69.8 ms: f = -6.602308383663e-01, ‖∇f‖ = 3.7433e-04, α = 1.00e+00, m = 18, nfg = 1
[ Info: LBFGS: iter 20, Δt 45.6 ms: f = -6.602310776646e-01, ‖∇f‖ = 2.4482e-04, α = 1.00e+00, m = 19, nfg = 1
[ Info: LBFGS: converged after 21 iterations and time 3.04 m: f = -6.602310927637e-01, ‖∇f‖ = 2.4546e-05

````

Expand All @@ -153,7 +153,7 @@ E_ref = -0.6602310934799577 # Juraj's energy at D=2, χ=16 with C4v symmetry
````

````
(E - E_ref) / E_ref = -1.1879467582794218e-9
(E - E_ref) / E_ref = -1.0848271652718446e-9

````

Expand All @@ -166,8 +166,8 @@ and should find that they are equal (up to the sparse eigensolver tolerance):
````

````
ξ_h = [0.6625965820483917]
ξ_v = [0.6625965820483924]
ξ_h = [0.6625894993211241]
ξ_v = [0.6625894993211242]

````

Expand Down Expand Up @@ -195,9 +195,9 @@ env_qr₀, = leading_boundary(
````

````
[ Info: CTMRG init: obj = +5.600046917739e-03 err = 1.0000e+00
┌ Warning: CTMRG cancel 500: obj = +5.924386039247e-01 err = 3.1337720153e-05 time = 0.23 sec
└ @ PEPSKit ~/repos/PEPSKit.jl/src/algorithms/ctmrg/ctmrg.jl:153
[ Info: CTMRG init: obj = +5.600073848383e-03 err = 1.0000e+00
┌ Warning: CTMRG cancel 500: obj = +5.924396753022e-01 err = 3.8244504145e-05 time = 0.97 sec
└ @ PEPSKit ~/git/PEPSKit.jl/src/algorithms/ctmrg/ctmrg.jl:170

````

Expand All @@ -211,34 +211,35 @@ peps_qr, env_qr, E_qr, = fixedpoint(
H, peps₀, env_qr₀;
optimizer_alg = (; tol = 1.0e-4),
boundary_alg = (; alg = :C4vCTMRG, projector_alg = :C4vQRProjector, maxiter = 500),
gradient_alg = (; alg = :LinSolver)
gradient_alg = (; solver_alg = (; alg = :GMRES))
);
@show (E_qr - E_ref) / E_ref;
````

````
[ Info: LBFGS: initializing with f = -5.047653728981e-01, ‖∇f‖ = 1.9060e-01
[ Info: LBFGS: iter 1, Δt 689.5 ms: f = -5.056459386582e-01, ‖∇f‖ = 1.3798e-01, α = 1.00e+00, m = 0, nfg = 1
[ Info: LBFGS: iter 2, Δt 505.7 ms: f = -6.375600534372e-01, ‖∇f‖ = 1.7220e-01, α = 2.79e+01, m = 1, nfg = 5
[ Info: LBFGS: iter 3, Δt 25.8 ms: f = -6.486459057961e-01, ‖∇f‖ = 1.3187e-01, α = 1.00e+00, m = 2, nfg = 1
[ Info: LBFGS: iter 4, Δt 34.8 ms: f = -6.520930551047e-01, ‖∇f‖ = 1.2680e-01, α = 1.00e+00, m = 3, nfg = 1
[ Info: LBFGS: iter 5, Δt 21.3 ms: f = -6.543790524877e-01, ‖∇f‖ = 8.4444e-02, α = 1.00e+00, m = 4, nfg = 1
[ Info: LBFGS: iter 6, Δt 22.8 ms: f = -6.576333383072e-01, ‖∇f‖ = 8.5748e-02, α = 1.00e+00, m = 5, nfg = 1
[ Info: LBFGS: iter 7, Δt 34.4 ms: f = -6.589645527955e-01, ‖∇f‖ = 4.1392e-02, α = 1.00e+00, m = 6, nfg = 1
[ Info: LBFGS: iter 8, Δt 26.4 ms: f = -6.593253867913e-01, ‖∇f‖ = 1.6340e-02, α = 1.00e+00, m = 7, nfg = 1
[ Info: LBFGS: iter 9, Δt 175.3 ms: f = -6.595005575055e-01, ‖∇f‖ = 1.3085e-02, α = 1.00e+00, m = 8, nfg = 1
[ Info: LBFGS: iter 10, Δt 20.1 ms: f = -6.598308924091e-01, ‖∇f‖ = 1.2318e-02, α = 1.00e+00, m = 9, nfg = 1
[ Info: LBFGS: iter 11, Δt 16.3 ms: f = -6.600131668884e-01, ‖∇f‖ = 8.7100e-03, α = 1.00e+00, m = 10, nfg = 1
[ Info: LBFGS: iter 12, Δt 18.9 ms: f = -6.601658264061e-01, ‖∇f‖ = 3.0216e-03, α = 1.00e+00, m = 11, nfg = 1
[ Info: LBFGS: iter 13, Δt 14.0 ms: f = -6.601880521970e-01, ‖∇f‖ = 2.4696e-03, α = 1.00e+00, m = 12, nfg = 1
[ Info: LBFGS: iter 14, Δt 19.6 ms: f = -6.602022384904e-01, ‖∇f‖ = 2.3369e-03, α = 1.00e+00, m = 13, nfg = 1
[ Info: LBFGS: iter 15, Δt 14.6 ms: f = -6.602097424282e-01, ‖∇f‖ = 1.9888e-03, α = 1.00e+00, m = 14, nfg = 1
[ Info: LBFGS: iter 16, Δt 19.8 ms: f = -6.602207442903e-01, ‖∇f‖ = 1.3522e-03, α = 1.00e+00, m = 15, nfg = 1
[ Info: LBFGS: iter 17, Δt 161.0 ms: f = -6.602279508700e-01, ‖∇f‖ = 6.7499e-04, α = 1.00e+00, m = 16, nfg = 1
[ Info: LBFGS: iter 18, Δt 99.1 ms: f = -6.602306993252e-01, ‖∇f‖ = 3.3521e-04, α = 1.00e+00, m = 17, nfg = 1
[ Info: LBFGS: iter 19, Δt 185.0 ms: f = -6.602310628576e-01, ‖∇f‖ = 1.8734e-04, α = 1.00e+00, m = 18, nfg = 1
[ Info: LBFGS: converged after 20 iterations and time 15.13 s: f = -6.602310908749e-01, ‖∇f‖ = 9.5413e-05
(E_qr - E_ref) / E_ref = -3.945689570922226e-9
[ Info: LBFGS: iter 1, Δt 1.32 s: f = -5.056459386885e-01, ‖∇f‖ = 1.3798e-01, α = 1.00e+00, m = 0, nfg = 1
[ Info: LBFGS: iter 2, Δt 857.9 ms: f = -6.375600089257e-01, ‖∇f‖ = 1.7192e-01, α = 2.79e+01, m = 1, nfg = 5
[ Info: LBFGS: iter 3, Δt 87.2 ms: f = -6.486276446423e-01, ‖∇f‖ = 1.3249e-01, α = 1.00e+00, m = 2, nfg = 1
[ Info: LBFGS: iter 4, Δt 82.9 ms: f = -6.520871588052e-01, ‖∇f‖ = 1.2678e-01, α = 1.00e+00, m = 3, nfg = 1
[ Info: LBFGS: iter 5, Δt 73.4 ms: f = -6.543687186065e-01, ‖∇f‖ = 8.4162e-02, α = 1.00e+00, m = 4, nfg = 1
[ Info: LBFGS: iter 6, Δt 41.6 ms: f = -6.572356190771e-01, ‖∇f‖ = 9.8853e-02, α = 1.00e+00, m = 5, nfg = 1
[ Info: LBFGS: iter 7, Δt 99.4 ms: f = -6.589568069074e-01, ‖∇f‖ = 4.1118e-02, α = 1.00e+00, m = 6, nfg = 1
[ Info: LBFGS: iter 8, Δt 69.1 ms: f = -6.593071471815e-01, ‖∇f‖ = 1.6670e-02, α = 1.00e+00, m = 7, nfg = 1
[ Info: LBFGS: iter 9, Δt 166.5 ms: f = -6.594886940312e-01, ‖∇f‖ = 1.3322e-02, α = 1.00e+00, m = 8, nfg = 1
[ Info: LBFGS: iter 10, Δt 36.0 ms: f = -6.598248521120e-01, ‖∇f‖ = 1.2360e-02, α = 1.00e+00, m = 9, nfg = 1
[ Info: LBFGS: iter 11, Δt 49.9 ms: f = -6.600064497969e-01, ‖∇f‖ = 8.5278e-03, α = 1.00e+00, m = 10, nfg = 1
[ Info: LBFGS: iter 12, Δt 38.3 ms: f = -6.601643801022e-01, ‖∇f‖ = 3.2178e-03, α = 1.00e+00, m = 11, nfg = 1
[ Info: LBFGS: iter 13, Δt 35.5 ms: f = -6.601884099261e-01, ‖∇f‖ = 2.2290e-03, α = 1.00e+00, m = 12, nfg = 1
[ Info: LBFGS: iter 14, Δt 55.5 ms: f = -6.602039607999e-01, ‖∇f‖ = 2.9773e-03, α = 1.00e+00, m = 13, nfg = 1
[ Info: LBFGS: iter 15, Δt 38.9 ms: f = -6.602115692272e-01, ‖∇f‖ = 2.0068e-03, α = 1.00e+00, m = 14, nfg = 1
[ Info: LBFGS: iter 16, Δt 54.6 ms: f = -6.602198110522e-01, ‖∇f‖ = 1.2311e-03, α = 1.00e+00, m = 15, nfg = 1
[ Info: LBFGS: iter 17, Δt 45.4 ms: f = -6.602247768790e-01, ‖∇f‖ = 7.6180e-04, α = 1.00e+00, m = 16, nfg = 1
[ Info: LBFGS: iter 18, Δt 424.3 ms: f = -6.602287407414e-01, ‖∇f‖ = 6.9448e-04, α = 1.00e+00, m = 17, nfg = 1
[ Info: LBFGS: iter 19, Δt 1.21 s: f = -6.602307244266e-01, ‖∇f‖ = 4.2786e-04, α = 1.00e+00, m = 18, nfg = 1
[ Info: LBFGS: iter 20, Δt 419.7 ms: f = -6.602310787528e-01, ‖∇f‖ = 2.3256e-04, α = 1.00e+00, m = 19, nfg = 1
[ Info: LBFGS: converged after 21 iterations and time 42.33 s: f = -6.602310929582e-01, ‖∇f‖ = 1.0732e-05
(E_qr - E_ref) / E_ref = -7.902520534221453e-10

````

Expand Down
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