`fixedpoint` improvements by pbrehmer · Pull Request #337 · QuantumKitHub/PEPSKit.jl

pbrehmer · 2026-02-24T12:53:36Z

As suggested by @leburgel in #336, here we improve a couple of things about the fixedpoint optimization routine:

We add a check_input(::typeof(fixedpoint), args...) method that verifies that the chosen inputs are compatible with the PEPS optimization algorithm
For any boundary contraction algorithm, its leading_boundary call should return an info named tuple which contains a contraction_metrics field that carries boundary-algorithm-specific information such as the truncation error, condition number, etc.
I added a boundary algorithm type parameter to PEPSOptimize and also loosened type restrictions of fixedpoint such that it is compatible with different environment types.

I'm not so sure yet about the name contraction_metrics, so let me know what you think. After the first round of reviews I will update the examples such that they match the new fixedpoint.

github-actions · 2026-02-24T12:56:19Z

Your PR no longer requires formatting changes. Thank you for your contribution!

codecov · 2026-02-24T13:12:15Z

Codecov Report

✅ All modified and coverable lines are covered by tests.

Files with missing lines	Coverage Δ
src/algorithms/ctmrg/c4v.jl	`90.29% <100.00%> (+0.19%)`	⬆️
src/algorithms/ctmrg/ctmrg.jl	`90.27% <100.00%> (ø)`
src/algorithms/ctmrg/sequential.jl	`100.00% <100.00%> (ø)`
src/algorithms/ctmrg/simultaneous.jl	`100.00% <100.00%> (ø)`
src/algorithms/optimization/peps_optimization.jl	`98.66% <100.00%> (+0.01%)`	⬆️
src/algorithms/select_algorithm.jl	`78.57% <100.00%> (+2.57%)`	⬆️

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…or for real tensors in tests

leburgel

Overall looks good, I'm happy losing any restrictions on the contraction algorithm where possible. I don't know if contraction_metrics is the best name and whether this change will break things for many users, but I can't think of a better name and it shouldn't be too big of a change I guess.

Aside from the minor comments, can you update the changelog to record the fact that the truncation_error and condition_number have moved to a different place? We've been forgetting about that a bit, but I think this should definitely go in there at least.

src/algorithms/optimization/peps_optimization.jl

leburgel · 2026-02-25T08:51:37Z

test/examples/heisenberg.jl

+    Iterators.product([Float64, ComplexF64], [:c4v_eigh, :c4v_qr])
    # initialize symmetric states
-    Random.seed!(123)
+    Random.seed!(23023952)


Was this giving trouble for some scalartype/projector alg combinations? Which ones?

The Random.seed!(123) seed was leading to a lot of Arnoldi failures for the :eigsolver gradient algorithm so that for most LBFGS iteration it had to fall back to the linear solver. However, this led to a non-converging linear problem at some iteration which made the gradient blow up with NaNs showing up. This was for T=Float64 and projector_alg=:c4v_eigh.

Upon further testing with different seeds I found that :eigsolver gradient mode can actually run into more serious problems. With Random.seed!(12345) I get the following error for T=ComplexF64 and projector_alg=:c4v_eigh:

Details

[ Info: CTMRG init: obj = +2.968157278708e-02 err = 1.0000e+00 [ Info: CTMRG conv 94: obj = +3.116255128777e-01 err = 9.2671287293e-09 time = 0.26 sec [ Info: LBFGS: initializing with f = -5.077375000812e-01, ‖∇f‖ = 3.0570e-01 [ Info: LBFGS: iter 1, Δt 132.2 ms: f = -5.091739052973e-01, ‖∇f‖ = 2.2195e-01, α = 1.00e+00, m = 0, nfg = 1 C4v AD optimization with scalartype T=ComplexF64 and projector_alg=c4v_eigh: Error During Test at /home/paul/repos/PEPSKit.jl/test/examples/heisenberg.jl:53 Got exception outside of a @test MethodError: Cannot `convert` an object of type InnerProductVec{typeof(KrylovKit._realinner),Tuple{CTMRGEnv{DiagonalTensorMap{ComplexF64,ComplexSpace,Array{ComplexF64,1}},TensorMap{Complex{Float64},ComplexSpace,3,1,Array{Complex{Float64},1}}},Complex{Float64}}} to an object of type InnerProductVec{typeof(KrylovKit._realinner),Tuple{CTMRGEnv{DiagonalTensorMap{Float64,ComplexSpace,Array{Float64,1}},TensorMap{Complex{Float64},ComplexSpace,3,1,Array{Complex{Float64},1}}},Complex{Float64}}} The function `convert` exists, but no method is defined for this combination of argument types. Closest candidates are: (::Type{InnerProductVec{F, T}} where {F, T})(::Any, ::Any) @ KrylovKit ~/.julia/packages/KrylovKit/ZcdRg/src/innerproductvec.jl:19 convert(::Type{T}, ::T) where T @ Base Base_compiler.jl:133 Stacktrace: [1] setindex! @ ./array.jl:985 [inlined] [2] setindex!(b::KrylovKit.OrthonormalBasis{InnerProductVec{typeof(KrylovKit._realinner), Tuple{CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}, ComplexF64}}}, i::InnerProductVec{typeof(KrylovKit._realinner), Tuple{CTMRGEnv{DiagonalTensorMap{ComplexF64, ComplexSpace, Vector{ComplexF64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}, ComplexF64}}, q::Int64) @ KrylovKit ~/.julia/packages/KrylovKit/ZcdRg/src/orthonormal.jl:42 [3] basistransform!(b::KrylovKit.OrthonormalBasis{InnerProductVec{typeof(KrylovKit._realinner), Tuple{CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}, ComplexF64}}}, U::SubArray{Float64, 2, Matrix{Float64}, Tuple{UnitRange{Int64}, UnitRange{Int64}}, false}) @ KrylovKit ~/.julia/packages/KrylovKit/ZcdRg/src/orthonormal.jl:317 [4] _schursolve(A::Function, x₀::InnerProductVec{typeof(KrylovKit._realinner), Tuple{CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}, ComplexF64}}, howmany::Int64, which::Symbol, alg::Arnoldi{ModifiedGramSchmidt2, Float64}) @ KrylovKit ~/.julia/packages/KrylovKit/ZcdRg/src/eigsolve/arnoldi.jl:444 [5] realeigsolve(A::Function, x₀::Tuple{CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}, ComplexF64}, howmany::Int64, which::Symbol, alg::Arnoldi{ModifiedGramSchmidt2, Float64}; alg_rrule::Arnoldi{ModifiedGramSchmidt2, Float64}) @ KrylovKit ~/.julia/packages/KrylovKit/ZcdRg/src/eigsolve/arnoldi.jl:294 [6] realeigsolve(A::Function, x₀::Tuple{CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}, ComplexF64}, howmany::Int64, which::Symbol, alg::Arnoldi{ModifiedGramSchmidt2, Float64}) @ KrylovKit ~/.julia/packages/KrylovKit/ZcdRg/src/eigsolve/arnoldi.jl:293 [7] fpgrad(∂F∂x::CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}, ∂f∂x::PEPSKit.var"#∂f∂x#_rrule##6"{Zygote.var"#ad_pullback#60"{Tuple{PEPSKit.var"#f#_rrule##4", InfinitePEPS{TensorMap{ComplexF64, ComplexSpace, 1, 4, Vector{ComplexF64}}}, CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}}, Zygote.Pullback{Tuple{PEPSKit.var"#f#_rrule##4", InfinitePEPS{TensorMap{ComplexF64, ComplexSpace, 1, 4, Vector{ComplexF64}}}, CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}}, Any}}, CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}}, ∂f∂A::PEPSKit.var"#∂f∂A#_rrule##5"{InfinitePEPS{TensorMap{ComplexF64, ComplexSpace, 1, 4, Vector{ComplexF64}}}, Zygote.var"#ad_pullback#60"{Tuple{PEPSKit.var"#f#_rrule##4", InfinitePEPS{TensorMap{ComplexF64, ComplexSpace, 1, 4, Vector{ComplexF64}}}, CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}}, Zygote.Pullback{Tuple{PEPSKit.var"#f#_rrule##4", InfinitePEPS{TensorMap{ComplexF64, ComplexSpace, 1, 4, Vector{ComplexF64}}}, CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}}, Any}}}, x₀::CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}, alg::EigSolver{:fixed}) @ PEPSKit ~/repos/PEPSKit.jl/src/algorithms/optimization/fixed_point_differentiation.jl:478 [8] leading_boundary_fixed_pullback @ ~/repos/PEPSKit.jl/src/algorithms/optimization/fixed_point_differentiation.jl:312 [inlined] [9] #85 @ ~/repos/PEPSKit.jl/src/utility/hook_pullback.jl:34 [inlined] [10] ZBack @ ~/.julia/packages/Zygote/55SqB/src/compiler/chainrules.jl:222 [inlined] [11] (::Zygote.var"#kw_zpullback#chain_rrule_kw##0"{PEPSKit.var"#85#86"{PEPSKit.var"#leading_boundary_fixed_pullback#_rrule##7"{EigSolver{:fixed}, PEPSKit.var"#∂f∂x#_rrule##6"{Zygote.var"#ad_pullback#60"{Tuple{PEPSKit.var"#f#_rrule##4", InfinitePEPS{TensorMap{ComplexF64, ComplexSpace, 1, 4, Vector{ComplexF64}}}, CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}}, Zygote.Pullback{Tuple{PEPSKit.var"#f#_rrule##4", InfinitePEPS{TensorMap{ComplexF64, ComplexSpace, 1, 4, Vector{ComplexF64}}}, CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}}, Any}}, CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}}, PEPSKit.var"#∂f∂A#_rrule##5"{InfinitePEPS{TensorMap{ComplexF64, ComplexSpace, 1, 4, Vector{ComplexF64}}}, Zygote.var"#ad_pullback#60"{Tuple{PEPSKit.var"#f#_rrule##4", InfinitePEPS{TensorMap{ComplexF64, ComplexSpace, 1, 4, Vector{ComplexF64}}}, CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}}, Zygote.Pullback{Tuple{PEPSKit.var"#f#_rrule##4", InfinitePEPS{TensorMap{ComplexF64, ComplexSpace, 1, 4, Vector{ComplexF64}}}, CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}}, Any}}}}}})(dy::Tuple{CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}, Nothing}) @ Zygote ~/.julia/packages/Zygote/55SqB/src/compiler/chainrules.jl:248 [12] (::Zygote.Pullback{Tuple{PEPSKit.var"#716#717"{CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}, LocalOperator{Tuple{Pair{Tuple{CartesianIndex{2}, CartesianIndex{2}}, TensorMap{ComplexF64, ComplexSpace, 2, 2, Vector{ComplexF64}}}}, ComplexSpace}, PEPSOptimize{C4vCTMRG{C4vEighProjector{EighAdjoint{MatrixAlgebraKit.LAPACK_QRIteration{@NamedTuple{}}, PEPSKit.FullEighPullback}, FixedSpaceTruncation}}, EigSolver{:fixed}}, Vector{NamedTuple}}, InfinitePEPS{TensorMap{ComplexF64, ComplexSpace, 1, 4, Vector{ComplexF64}}}}, Tuple{Zygote.var"#389#390"{Zygote.var"#back#back##9"{:alg, Zygote.Context{false}, PEPSKit.var"#716#717"{CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}, LocalOperator{Tuple{Pair{Tuple{CartesianIndex{2}, CartesianIndex{2}}, TensorMap{ComplexF64, ComplexSpace, 2, 2, Vector{ComplexF64}}}}, ComplexSpace}, PEPSOptimize{C4vCTMRG{C4vEighProjector{EighAdjoint{MatrixAlgebraKit.LAPACK_QRIteration{@NamedTuple{}}, PEPSKit.FullEighPullback}, FixedSpaceTruncation}}, EigSolver{:fixed}}, Vector{NamedTuple}}, PEPSOptimize{C4vCTMRG{C4vEighProjector{EighAdjoint{MatrixAlgebraKit.LAPACK_QRIteration{@NamedTuple{}}, PEPSKit.FullEighPullback}, FixedSpaceTruncation}}, EigSolver{:fixed}}}}, Zygote.var"#248#249"{typeof(identity)}, Zygote.var"#389#390"{Zygote.var"#back#back##9"{:operator, Zygote.Context{false}, PEPSKit.var"#716#717"{CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}, LocalOperator{Tuple{Pair{Tuple{CartesianIndex{2}, CartesianIndex{2}}, TensorMap{ComplexF64, ComplexSpace, 2, 2, Vector{ComplexF64}}}}, ComplexSpace}, PEPSOptimize{C4vCTMRG{C4vEighProjector{EighAdjoint{MatrixAlgebraKit.LAPACK_QRIteration{@NamedTuple{}}, PEPSKit.FullEighPullback}, FixedSpaceTruncation}}, EigSolver{:fixed}}, Vector{NamedTuple}}, LocalOperator{Tuple{Pair{Tuple{CartesianIndex{2}, CartesianIndex{2}}, TensorMap{ComplexF64, ComplexSpace, 2, 2, Vector{ComplexF64}}}}, ComplexSpace}}}, Zygote.Pullback{Tuple{typeof(Core._typeof_captured_variable), CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}}, Any}, Zygote.var"#back#_pullback##1"{Zygote.var"#259#260"{Zygote.var"#back#back##0"{2, 2, Zygote.Context{false}, @NamedTuple{contraction_metrics::@NamedTuple{truncation_error::Float64, condition_number::Float64}, D::DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, V::TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}, D_full::DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, V_full::TensorMap{ComplexF64, ComplexSpace, 3, 1, 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Zygote.Pullback{Tuple{typeof(Core._typeof_captured_variable), CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}}, Any}, Zygote.Pullback{Tuple{typeof(Core._typeof_captured_variable), InfinitePEPS{TensorMap{ComplexF64, ComplexSpace, 1, 4, Vector{ComplexF64}}}}, Any}}}}}, Zygote.ZBack{Returns{Tuple{ChainRulesCore.NoTangent, ChainRulesCore.NoTangent}}}, Zygote.ZBack{Zygote.var"#real_pullback#real_pullback##0"}, Zygote.var"#405#406"{Zygote.Jnew{PEPSKit.var"#cost_function##0#cost_function##1"{ComplexF64}, Nothing, false}}}}, Zygote.var"#389#390"{Zygote.var"#back#back##9"{:alg, Zygote.Context{false}, PEPSKit.var"#716#717"{CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}, LocalOperator{Tuple{Pair{Tuple{CartesianIndex{2}, CartesianIndex{2}}, TensorMap{ComplexF64, ComplexSpace, 2, 2, Vector{ComplexF64}}}}, ComplexSpace}, 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Zygote.var"#405#406"{Zygote.Jnew{PEPSKit.var"#718#719"{CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}, CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}, PEPSOptimize{C4vCTMRG{C4vEighProjector{EighAdjoint{MatrixAlgebraKit.LAPACK_QRIteration{@NamedTuple{}}, PEPSKit.FullEighPullback}, FixedSpaceTruncation}}, EigSolver{:fixed}}, Vector{NamedTuple}}, Nothing, false}}, Zygote.var"#389#390"{Zygote.var"#back#back##9"{:env, Zygote.Context{false}, PEPSKit.var"#716#717"{CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}, LocalOperator{Tuple{Pair{Tuple{CartesianIndex{2}, CartesianIndex{2}}, TensorMap{ComplexF64, ComplexSpace, 2, 2, Vector{ComplexF64}}}}, ComplexSpace}, 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PEPSOptimize{C4vCTMRG{C4vEighProjector{EighAdjoint{MatrixAlgebraKit.LAPACK_QRIteration{@NamedTuple{}}, PEPSKit.FullEighPullback}, FixedSpaceTruncation}}, EigSolver{:fixed}}}, Any}, Zygote.ZBack{Returns{Tuple{ChainRulesCore.NoTangent, ChainRulesCore.NoTangent}}}, Zygote.var"#389#390"{Zygote.var"#back#back##9"{:contraction_metrics, Zygote.Context{false}, PEPSKit.var"#716#717"{CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}, LocalOperator{Tuple{Pair{Tuple{CartesianIndex{2}, CartesianIndex{2}}, TensorMap{ComplexF64, ComplexSpace, 2, 2, Vector{ComplexF64}}}}, ComplexSpace}, PEPSOptimize{C4vCTMRG{C4vEighProjector{EighAdjoint{MatrixAlgebraKit.LAPACK_QRIteration{@NamedTuple{}}, PEPSKit.FullEighPullback}, FixedSpaceTruncation}}, EigSolver{:fixed}}, Vector{NamedTuple}}, Vector{NamedTuple}}}, Zygote.var"#389#390"{Zygote.var"#back#back##9"{:env, Zygote.Context{false}, PEPSKit.var"#716#717"{CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}, LocalOperator{Tuple{Pair{Tuple{CartesianIndex{2}, CartesianIndex{2}}, TensorMap{ComplexF64, ComplexSpace, 2, 2, Vector{ComplexF64}}}}, ComplexSpace}, PEPSOptimize{C4vCTMRG{C4vEighProjector{EighAdjoint{MatrixAlgebraKit.LAPACK_QRIteration{@NamedTuple{}}, PEPSKit.FullEighPullback}, FixedSpaceTruncation}}, EigSolver{:fixed}}, Vector{NamedTuple}}, CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}}}, Zygote.var"#259#260"{Zygote.var"#back#back##0"{2, 1, Zygote.Context{false}, CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}}}, Zygote.var"#389#390"{Zygote.var"#back#back##9"{:info, Zygote.Context{false}, PEPSKit.var"#716#717"{CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}, LocalOperator{Tuple{Pair{Tuple{CartesianIndex{2}, CartesianIndex{2}}, TensorMap{ComplexF64, ComplexSpace, 2, 2, Vector{ComplexF64}}}}, ComplexSpace}, PEPSOptimize{C4vCTMRG{C4vEighProjector{EighAdjoint{MatrixAlgebraKit.LAPACK_QRIteration{@NamedTuple{}}, PEPSKit.FullEighPullback}, FixedSpaceTruncation}}, EigSolver{:fixed}}, Vector{NamedTuple}}, Core.Box}}, Zygote.var"#389#390"{Zygote.var"#back#back##9"{:alg, Zygote.Context{false}, PEPSKit.var"#716#717"{CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}, LocalOperator{Tuple{Pair{Tuple{CartesianIndex{2}, CartesianIndex{2}}, TensorMap{ComplexF64, ComplexSpace, 2, 2, Vector{ComplexF64}}}}, ComplexSpace}, PEPSOptimize{C4vCTMRG{C4vEighProjector{EighAdjoint{MatrixAlgebraKit.LAPACK_QRIteration{@NamedTuple{}}, PEPSKit.FullEighPullback}, FixedSpaceTruncation}}, EigSolver{:fixed}}, Vector{NamedTuple}}, PEPSOptimize{C4vCTMRG{C4vEighProjector{EighAdjoint{MatrixAlgebraKit.LAPACK_QRIteration{@NamedTuple{}}, PEPSKit.FullEighPullback}, FixedSpaceTruncation}}, EigSolver{:fixed}}}}, Zygote.var"#401#402"{Zygote.var"#399#400"{Symbol, Base.RefValue{Any}}}}}})(Δ::Float64) @ Zygote ~/.julia/packages/Zygote/55SqB/src/compiler/interface.jl:97 [14] withgradient(f::Function, args::InfinitePEPS{TensorMap{ComplexF64, ComplexSpace, 1, 4, Vector{ComplexF64}}}) @ Zygote ~/.julia/packages/Zygote/55SqB/src/compiler/interface.jl:219 [15] (::PEPSKit.var"#714#715"{LocalOperator{Tuple{Pair{Tuple{CartesianIndex{2}, CartesianIndex{2}}, TensorMap{ComplexF64, ComplexSpace, 2, 2, Vector{ComplexF64}}}}, ComplexSpace}, PEPSOptimize{C4vCTMRG{C4vEighProjector{EighAdjoint{MatrixAlgebraKit.LAPACK_QRIteration{@NamedTuple{}}, PEPSKit.FullEighPullback}, FixedSpaceTruncation}}, EigSolver{:fixed}}, Vector{Float64}, Vector{Matrix{Float64}}, Vector{NamedTuple}})(::Tuple{InfinitePEPS{TensorMap{ComplexF64, ComplexSpace, 1, 4, Vector{ComplexF64}}}, CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}}) @ PEPSKit ~/repos/PEPSKit.jl/src/algorithms/optimization/peps_optimization.jl:208 [16] takestep(iter::OptimKit.HagerZhangLineSearchIterator{Float64, PEPSKit.var"#714#715"{LocalOperator{Tuple{Pair{Tuple{CartesianIndex{2}, CartesianIndex{2}}, TensorMap{ComplexF64, ComplexSpace, 2, 2, Vector{ComplexF64}}}}, ComplexSpace}, PEPSOptimize{C4vCTMRG{C4vEighProjector{EighAdjoint{MatrixAlgebraKit.LAPACK_QRIteration{@NamedTuple{}}, PEPSKit.FullEighPullback}, FixedSpaceTruncation}}, EigSolver{:fixed}}, Vector{Float64}, Vector{Matrix{Float64}}, Vector{NamedTuple}}, PEPSKit.var"#retract_then_symmetrize#symmetrize_retract_and_finalize!##1"{RotateReflect, typeof(PEPSKit.peps_retract)}, typeof(PEPSKit.real_inner), Tuple{InfinitePEPS{TensorMap{ComplexF64, ComplexSpace, 1, 4, Vector{ComplexF64}}}, CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}}, InfinitePEPS{TensorMap{ComplexF64, ComplexSpace, 1, 4, Vector{ComplexF64}}}, Rational{Int64}}, α::Float64) @ OptimKit ~/.julia/packages/OptimKit/OEwMx/src/linesearches.jl:281 [17] iterate(iter::OptimKit.HagerZhangLineSearchIterator{Float64, PEPSKit.var"#714#715"{LocalOperator{Tuple{Pair{Tuple{CartesianIndex{2}, CartesianIndex{2}}, TensorMap{ComplexF64, ComplexSpace, 2, 2, Vector{ComplexF64}}}}, ComplexSpace}, PEPSOptimize{C4vCTMRG{C4vEighProjector{EighAdjoint{MatrixAlgebraKit.LAPACK_QRIteration{@NamedTuple{}}, PEPSKit.FullEighPullback}, FixedSpaceTruncation}}, EigSolver{:fixed}}, Vector{Float64}, Vector{Matrix{Float64}}, Vector{NamedTuple}}, PEPSKit.var"#retract_then_symmetrize#symmetrize_retract_and_finalize!##1"{RotateReflect, typeof(PEPSKit.peps_retract)}, typeof(PEPSKit.real_inner), Tuple{InfinitePEPS{TensorMap{ComplexF64, ComplexSpace, 1, 4, Vector{ComplexF64}}}, CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}}, InfinitePEPS{TensorMap{ComplexF64, ComplexSpace, 1, 4, Vector{ComplexF64}}}, Rational{Int64}}) @ OptimKit ~/.julia/packages/OptimKit/OEwMx/src/linesearches.jl:183 [18] (::HagerZhangLineSearch{Rational{Int64}})(fg::PEPSKit.var"#714#715"{LocalOperator{Tuple{Pair{Tuple{CartesianIndex{2}, CartesianIndex{2}}, TensorMap{ComplexF64, ComplexSpace, 2, 2, Vector{ComplexF64}}}}, ComplexSpace}, PEPSOptimize{C4vCTMRG{C4vEighProjector{EighAdjoint{MatrixAlgebraKit.LAPACK_QRIteration{@NamedTuple{}}, PEPSKit.FullEighPullback}, FixedSpaceTruncation}}, EigSolver{:fixed}}, Vector{Float64}, Vector{Matrix{Float64}}, Vector{NamedTuple}}, x₀::Tuple{InfinitePEPS{TensorMap{ComplexF64, ComplexSpace, 1, 4, Vector{ComplexF64}}}, CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}}, η₀::InfinitePEPS{TensorMap{ComplexF64, ComplexSpace, 1, 4, Vector{ComplexF64}}}, fg₀::Tuple{Float64, InfinitePEPS{TensorMap{ComplexF64, ComplexSpace, 1, 4, Vector{ComplexF64}}}}; retract::Function, inner::typeof(PEPSKit.real_inner), initialguess::Float64, acceptfirst::Bool, maxiter::Int64, maxfg::Int64, verbosity::Int64) @ OptimKit ~/.julia/packages/OptimKit/OEwMx/src/linesearches.jl:134 [19] optimize(fg::PEPSKit.var"#714#715"{LocalOperator{Tuple{Pair{Tuple{CartesianIndex{2}, CartesianIndex{2}}, TensorMap{ComplexF64, ComplexSpace, 2, 2, Vector{ComplexF64}}}}, ComplexSpace}, PEPSOptimize{C4vCTMRG{C4vEighProjector{EighAdjoint{MatrixAlgebraKit.LAPACK_QRIteration{@NamedTuple{}}, PEPSKit.FullEighPullback}, FixedSpaceTruncation}}, EigSolver{:fixed}}, Vector{Float64}, Vector{Matrix{Float64}}, Vector{NamedTuple}}, x::Tuple{InfinitePEPS{TensorMap{ComplexF64, ComplexSpace, 1, 4, Vector{ComplexF64}}}, CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}}, alg::LBFGS{Float64, HagerZhangLineSearch{Rational{Int64}}}; precondition::typeof(OptimKit._precondition), finalize!::PEPSKit.var"#symmetrize_then_finalize!#symmetrize_retract_and_finalize!##0"{RotateReflect, typeof(OptimKit._finalize!)}, shouldstop::OptimKit.DefaultShouldStop, hasconverged::OptimKit.DefaultHasConverged{Float64}, retract::Function, inner::typeof(PEPSKit.real_inner), transport!::typeof(PEPSKit.peps_transport!), scale!::typeof(OptimKit._scale!), add!::typeof(OptimKit._add!), isometrictransport::Bool) @ OptimKit ~/.julia/packages/OptimKit/OEwMx/src/lbfgs.jl:108 [20] fixedpoint(operator::LocalOperator{Tuple{Pair{Tuple{CartesianIndex{2}, CartesianIndex{2}}, TensorMap{ComplexF64, ComplexSpace, 2, 2, Vector{ComplexF64}}}}, ComplexSpace}, peps₀::InfinitePEPS{TensorMap{ComplexF64, ComplexSpace, 1, 4, Vector{ComplexF64}}}, env₀::CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}, alg::PEPSOptimize{C4vCTMRG{C4vEighProjector{EighAdjoint{MatrixAlgebraKit.LAPACK_QRIteration{@NamedTuple{}}, PEPSKit.FullEighPullback}, FixedSpaceTruncation}}, EigSolver{:fixed}}; finalize!::Function) @ PEPSKit ~/repos/PEPSKit.jl/src/algorithms/optimization/peps_optimization.jl:203 [21] fixedpoint(operator::LocalOperator{Tuple{Pair{Tuple{CartesianIndex{2}, CartesianIndex{2}}, TensorMap{ComplexF64, ComplexSpace, 2, 2, Vector{ComplexF64}}}}, ComplexSpace}, peps₀::InfinitePEPS{TensorMap{ComplexF64, ComplexSpace, 1, 4, Vector{ComplexF64}}}, env₀::CTMRGEnv{DiagonalTensorMap{Float64, ComplexSpace, Vector{Float64}}, TensorMap{ComplexF64, ComplexSpace, 3, 1, Vector{ComplexF64}}}; finalize!::Function, kwargs::@Kwargs{optimizer_alg::@NamedTuple{tol::Float64, maxiter::Int64}, boundary_alg::@NamedTuple{alg::Symbol, projector_alg::Symbol, maxiter::Int64}}) @ PEPSKit ~/repos/PEPSKit.jl/src/algorithms/optimization/peps_optimization.jl:176 [22] macro expansion @ ~/repos/PEPSKit.jl/test/examples/heisenberg.jl:66 [inlined] [23] macro expansion @ ~/.julia/juliaup/julia-1.12.5+0.x64.linux.gnu/share/julia/stdlib/v1.12/Test/src/Test.jl:1865 [inlined] [24] top-level scope @ ~/repos/PEPSKit.jl/test/examples/heisenberg.jl:53 [25] eval(m::Module, e::Any) @ Core ./boot.jl:489 [26] include_string(mapexpr::typeof(REPL.softscope), mod::Module, code::String, filename::String) @ Base ./loading.jl:2870 [27] inlineeval(m::Module, code::String, code_line::Int64, code_column::Int64, file::String; softscope::Bool) @ VSCodeServer ~/.vscode/extensions/julialang.language-julia-1.187.2/scripts/packages/VSCodeServer/src/eval.jl:292 [28] (::VSCodeServer.var"#repl_runcode_request##6#repl_runcode_request##7"{Bool, Bool, Bool, Module, String, Int64, Int64, String, VSCodeServer.ReplRunCodeRequestParams})() @ VSCodeServer ~/.vscode/extensions/julialang.language-julia-1.187.2/scripts/packages/VSCodeServer/src/eval.jl:202 [29] withpath(f::VSCodeServer.var"#repl_runcode_request##6#repl_runcode_request##7"{Bool, Bool, Bool, Module, String, Int64, Int64, String, VSCodeServer.ReplRunCodeRequestParams}, path::String) @ VSCodeServer ~/.vscode/extensions/julialang.language-julia-1.187.2/scripts/packages/VSCodeServer/src/repl.jl:303 [30] (::VSCodeServer.var"#repl_runcode_request##4#repl_runcode_request##5"{Bool, Bool, Bool, Module, String, Int64, Int64, String, VSCodeServer.ReplRunCodeRequestParams})() @ VSCodeServer ~/.vscode/extensions/julialang.language-julia-1.187.2/scripts/packages/VSCodeServer/src/eval.jl:200 [31] hideprompt(f::VSCodeServer.var"#repl_runcode_request##4#repl_runcode_request##5"{Bool, Bool, Bool, Module, String, Int64, Int64, String, VSCodeServer.ReplRunCodeRequestParams}) @ VSCodeServer ~/.vscode/extensions/julialang.language-julia-1.187.2/scripts/packages/VSCodeServer/src/repl.jl:38 [32] #repl_runcode_request##2 @ ~/.vscode/extensions/julialang.language-julia-1.187.2/scripts/packages/VSCodeServer/src/eval.jl:171 [inlined] [33] with_logstate(f::VSCodeServer.var"#repl_runcode_request##2#repl_runcode_request##3"{Bool, Bool, Bool, Module, String, Int64, Int64, String, VSCodeServer.ReplRunCodeRequestParams}, logstate::Base.CoreLogging.LogState) @ Base.CoreLogging ./logging/logging.jl:542 [34] with_logger @ ./logging/logging.jl:653 [inlined] [35] (::VSCodeServer.var"#repl_runcode_request##0#repl_runcode_request##1"{VSCodeServer.ReplRunCodeRequestParams})() @ VSCodeServer ~/.vscode/extensions/julialang.language-julia-1.187.2/scripts/packages/VSCodeServer/src/eval.jl:284 [36] (::VSCodeServer.var"#start_eval_backend##0#start_eval_backend##1")() @ VSCodeServer ~/.vscode/extensions/julialang.language-julia-1.187.2/scripts/packages/VSCodeServer/src/eval.jl:34 Test Summary: | Error Total Time C4v AD optimization with scalartype T=ComplexF64 and projector_alg=c4v_eigh | 1 1 2.1s RNG of the outermost testset: Xoshiro(0x46bb51f5d75b41b1, 0x65f6f8c539c2d8f8, 0xe802e1c72c8de3e7, 0x8ce4901dd678fe7f, 0xdaee95fa40b83595) ERROR: Some tests did not pass: 0 passed, 0 failed, 1 errored, 0 broken.

I don't know where this comes from and how severe this is. For now, everything works when using a :linsolver gradient algorithm.

EDIT: It probably makes sense to default to :linsolver gradient mode when using C4vCTMRG for now until we understand why :eigsolver seems to be more unstable than with asymmetric CTMRG.

src/algorithms/select_algorithm.jl

leburgel · 2026-02-25T13:43:38Z

src/algorithms/select_algorithm.jl

+        if isnothing(symmetrization)
+            symmetrization = RotateReflect()
+        end


I missed this before, but again I would rather throw an error here rather than changing settings behind the scene. For this one, I think we could add the symmetrization to _check_algorithm_combination(boundary_alg, gradient_alg, symmetrization), what do you think?

Again this is a default setting, i.e. if one optimizes with a C4vCTMRG boundary algorithm then by default we will symmetrize the state and gradient. So if the user specifies a symmetrization then this will not act. Of course we could think about prohibiting any other kind of symmetrization than RotateReflect but I think that would be too restrictive.

I see, if this is changing the default it's fine to leave this. However, I still think it would be good to additionally error out for any symmetrization other than RotateReflect. We really assume rotation and Hermitian reflection invariance in the implementation, so I don't actually think this would be too restrictive, no?

While I do agree, I thought that a user might want to implement their own style of RotateReflect that might do an additional thing or something. I just wanted to avoid being too restrictive which would render the entire fixedpoint machinery useless to an external user in that case. What if we throw a warning that highlights the fact that any custom symmetrization needs to assume rotation and Hermitian reflection in order for C4v optimization to work?

pbrehmer added 3 commits February 24, 2026 13:44

Add check_input method for fixedpoint

50232ec

Add contraction_metrics tuple to returned info

53fd5aa

Add tests for real C4v optimization and QR-CTMRG optimizations

d429d4a

Fix truncation_error in sequential mode and catch :fixed mode err…

f57e8cd

…or for real tensors in tests

pbrehmer mentioned this pull request Feb 24, 2026

Add C4v CTMRG and QR-CTMRG example #336

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leburgel reviewed Feb 25, 2026

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pbrehmer added 5 commits February 25, 2026 12:11

Use type parameters in check_input and use old seed again

0387950

Use :linsolver by default for C4v CTMRG

2ea4108

Update changelog

8e3576b

Rerender Heisenberg example

b4ad8ef

Alter seed to make QR-CTMRG not hickup

f7b2445

leburgel reviewed Feb 25, 2026

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`fixedpoint` improvements#337

`fixedpoint` improvements#337
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