Package evaluation of AtomicStructure on Julia 1.11.4 (a71dd056e0*) started at 2025-04-08T19:27:36.003 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 8.31s ################################################################################ # Installation # Installing AtomicStructure... Resolving package versions... Updating `~/.julia/environments/v1.11/Project.toml` [e24b7630] + AtomicStructure v0.1.8 Updating `~/.julia/environments/v1.11/Manifest.toml` [621f4979] + AbstractFFTs v1.5.0 [7d9f7c33] + Accessors v0.1.42 [79e6a3ab] + Adapt v4.3.0 [66dad0bd] + AliasTables v1.1.3 [0bb1b1ac] + AngularMomentumAlgebra v0.3.2 ⌅ [ec485272] + ArnoldiMethod v0.2.0 ⌃ [4fba245c] + ArrayInterface v7.10.0 [4c555306] + ArrayLayouts v1.11.1 ⌃ [10933b4c] + AtomicLevels v0.1.10 [e24b7630] + AtomicStructure v0.1.8 ⌅ [aae01518] + BandedMatrices v0.17.38 ⌅ [8e7c35d0] + BlockArrays v0.16.43 ⌅ [ffab5731] + BlockBandedMatrices v0.12.10 [861a8166] + Combinatorics v1.0.2 [38540f10] + CommonSolve v0.2.4 [bbf7d656] + CommonSubexpressions v0.3.1 [2c0377a8] + CompactBases v0.3.14 [34da2185] + Compat v4.16.0 [b152e2b5] + CompositeTypes v0.1.4 [a33af91c] + CompositionsBase v0.1.2 [187b0558] + ConstructionBase v1.5.8 ⌅ [7ae1f121] + ContinuumArrays v0.12.6 [42e5845a] + CoulombIntegrals v0.1.5 [a8cc5b0e] + Crayons v4.1.1 [9a962f9c] + DataAPI v1.16.0 [864edb3b] + DataStructures v0.18.22 [e2d170a0] + DataValueInterfaces v1.0.0 [163ba53b] + DiffResults v1.1.0 [b552c78f] + DiffRules v1.15.1 [ffbed154] + DocStringExtensions v0.9.4 ⌅ [5b8099bc] + DomainSets v0.6.7 [f4b57a2e] + EnergyExpressions v0.1.4 ⌅ [442a2c76] + FastGaussQuadrature v0.5.1 [1a297f60] + FillArrays v1.13.0 ⌃ [6a86dc24] + FiniteDiff v2.23.1 [1fa38f19] + Format v1.3.7 [59287772] + Formatting v0.4.3 ⌅ [f6369f11] + ForwardDiff v0.10.38 [f0d1745a] + HalfIntegers v1.6.0 ⌅ [4858937d] + InfiniteArrays v0.12.15 [e1ba4f0e] + Infinities v0.1.11 [18e54dd8] + IntegerMathUtils v0.1.2 [8197267c] + IntervalSets v0.7.10 [3587e190] + InverseFunctions v0.1.17 [92d709cd] + IrrationalConstants v0.2.4 [42fd0dbc] + IterativeSolvers v0.9.4 [82899510] + IteratorInterfaceExtensions v1.0.0 [692b3bcd] + JLLWrappers v1.7.0 [8ac3fa9e] + LRUCache v1.6.2 [b964fa9f] + LaTeXStrings v1.4.0 ⌅ [5078a376] + LazyArrays v1.10.0 [d3d80556] + LineSearches v7.3.0 [2ab3a3ac] + LogExpFunctions v0.3.29 [1914dd2f] + MacroTools v0.5.15 ⌅ [a3b82374] + MatrixFactorizations v2.2.0 [e1d29d7a] + Missings v1.2.0 ⌃ [d41bc354] + NLSolversBase v7.8.3 [77ba4419] + NaNMath v1.1.3 [6fe1bfb0] + OffsetArrays v1.16.0 ⌃ [429524aa] + Optim v1.11.0 [bac558e1] + OrderedCollections v1.8.0 [d96e819e] + Parameters v0.12.3 [85a6dd25] + PositiveFactorizations v0.2.4 ⌅ [aea7be01] + PrecompileTools v1.2.1 [21216c6a] + Preferences v1.4.3 [08abe8d2] + PrettyTables v2.4.0 [27ebfcd6] + Primes v0.5.7 [92933f4c] + ProgressMeter v1.10.4 [43287f4e] + PtrArrays v1.3.0 ⌅ [c4ea9172] + QuasiArrays v0.9.8 [308eb6b3] + RationalRoots v0.2.1 [3cdcf5f2] + RecipesBase v1.3.4 [189a3867] + Reexport v1.2.2 [ae029012] + Requires v1.3.1 [f2b01f46] + Roots v2.2.7 [efcf1570] + Setfield v1.1.2 [619b3e1a] + SolverTraces v0.1.3 [a2af1166] + SortingAlgorithms v1.2.1 [276daf66] + SpecialFunctions v2.5.0 [90137ffa] + StaticArrays v1.9.13 [1e83bf80] + StaticArraysCore v1.4.3 [10745b16] + Statistics v1.11.1 [82ae8749] + StatsAPI v1.7.0 [2913bbd2] + StatsBase v0.34.4 [892a3eda] + StringManipulation v0.4.1 [3783bdb8] + TableTraits v1.0.1 [bd369af6] + Tables v1.12.0 [3a884ed6] + UnPack v1.0.2 [1cfade01] + UnicodeFun v0.4.1 [1986cc42] + Unitful v1.22.0 [a7773ee8] + UnitfulAtomic v1.0.0 [9f57e263] + WignerSymbols v2.0.0 [efe28fd5] + OpenSpecFun_jll v0.5.6+0 [56f22d72] + Artifacts v1.11.0 [2a0f44e3] + Base64 v1.11.0 [ade2ca70] + Dates v1.11.0 [8ba89e20] + Distributed v1.11.0 [9fa8497b] + Future v1.11.0 [b77e0a4c] + InteractiveUtils v1.11.0 [8f399da3] + Libdl v1.11.0 [37e2e46d] + LinearAlgebra v1.11.0 [56ddb016] + Logging v1.11.0 [d6f4376e] + Markdown v1.11.0 [de0858da] + Printf v1.11.0 [3fa0cd96] + REPL v1.11.0 [9a3f8284] + Random v1.11.0 [ea8e919c] + SHA v0.7.0 [9e88b42a] + Serialization v1.11.0 [6462fe0b] + Sockets v1.11.0 [2f01184e] + SparseArrays v1.11.0 [f489334b] + StyledStrings v1.11.0 [4607b0f0] + SuiteSparse [fa267f1f] + TOML v1.0.3 [8dfed614] + Test v1.11.0 [cf7118a7] + UUIDs v1.11.0 [4ec0a83e] + Unicode v1.11.0 [e66e0078] + CompilerSupportLibraries_jll v1.1.1+0 [4536629a] + OpenBLAS_jll v0.3.27+1 [05823500] + OpenLibm_jll v0.8.5+0 [bea87d4a] + SuiteSparse_jll v7.7.0+0 [8e850b90] + libblastrampoline_jll v5.11.0+0 Info Packages marked with ⌃ and ⌅ have new versions available. Those with ⌃ may be upgradable, but those with ⌅ are restricted by compatibility constraints from upgrading. To see why use `status --outdated -m` Installation completed after 4.24s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompilation completed after 173.36s ################################################################################ # Testing # Testing AtomicStructure Status `/tmp/jl_CgGdMj/Project.toml` [0bb1b1ac] AngularMomentumAlgebra v0.3.2 ⌅ [ec485272] ArnoldiMethod v0.2.0 [4c555306] ArrayLayouts v1.11.1 ⌃ [10933b4c] AtomicLevels v0.1.10 [e24b7630] AtomicStructure v0.1.8 ⌅ [aae01518] BandedMatrices v0.17.38 ⌅ [ffab5731] BlockBandedMatrices v0.12.10 [2c0377a8] CompactBases v0.3.14 [34da2185] Compat v4.16.0 ⌅ [7ae1f121] ContinuumArrays v0.12.6 [42e5845a] CoulombIntegrals v0.1.5 [a8cc5b0e] Crayons v4.1.1 [f4b57a2e] EnergyExpressions v0.1.4 [1a297f60] FillArrays v1.13.0 [59287772] Formatting v0.4.3 [f0d1745a] HalfIntegers v1.6.0 [8197267c] IntervalSets v0.7.10 [42fd0dbc] IterativeSolvers v0.9.4 ⌅ [5078a376] LazyArrays v1.10.0 [d3d80556] LineSearches v7.3.0 ⌃ [429524aa] Optim v1.11.0 [08abe8d2] PrettyTables v2.4.0 [92933f4c] ProgressMeter v1.10.4 ⌅ [c4ea9172] QuasiArrays v0.9.8 [f2b01f46] Roots v2.2.7 [619b3e1a] SolverTraces v0.1.3 [1cfade01] UnicodeFun v0.4.1 [1986cc42] Unitful v1.22.0 [a7773ee8] UnitfulAtomic v1.0.0 [9f57e263] WignerSymbols v2.0.0 [37e2e46d] LinearAlgebra v1.11.0 [2f01184e] SparseArrays v1.11.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_CgGdMj/Manifest.toml` [621f4979] AbstractFFTs v1.5.0 [7d9f7c33] Accessors v0.1.42 [79e6a3ab] Adapt v4.3.0 [66dad0bd] AliasTables v1.1.3 [0bb1b1ac] AngularMomentumAlgebra v0.3.2 ⌅ [ec485272] ArnoldiMethod v0.2.0 ⌃ [4fba245c] ArrayInterface v7.10.0 [4c555306] ArrayLayouts v1.11.1 ⌃ [10933b4c] AtomicLevels v0.1.10 [e24b7630] AtomicStructure v0.1.8 ⌅ [aae01518] BandedMatrices v0.17.38 ⌅ [8e7c35d0] BlockArrays v0.16.43 ⌅ [ffab5731] BlockBandedMatrices v0.12.10 [861a8166] Combinatorics v1.0.2 [38540f10] CommonSolve v0.2.4 [bbf7d656] CommonSubexpressions v0.3.1 [2c0377a8] CompactBases v0.3.14 [34da2185] Compat v4.16.0 [b152e2b5] CompositeTypes v0.1.4 [a33af91c] CompositionsBase v0.1.2 [187b0558] ConstructionBase v1.5.8 ⌅ [7ae1f121] ContinuumArrays v0.12.6 [42e5845a] CoulombIntegrals v0.1.5 [a8cc5b0e] Crayons v4.1.1 [9a962f9c] DataAPI v1.16.0 [864edb3b] DataStructures v0.18.22 [e2d170a0] DataValueInterfaces v1.0.0 [163ba53b] DiffResults v1.1.0 [b552c78f] DiffRules v1.15.1 [ffbed154] DocStringExtensions v0.9.4 ⌅ [5b8099bc] DomainSets v0.6.7 [f4b57a2e] EnergyExpressions v0.1.4 ⌅ [442a2c76] FastGaussQuadrature v0.5.1 [1a297f60] FillArrays v1.13.0 ⌃ [6a86dc24] FiniteDiff v2.23.1 [1fa38f19] Format v1.3.7 [59287772] Formatting v0.4.3 ⌅ [f6369f11] ForwardDiff v0.10.38 [f0d1745a] HalfIntegers v1.6.0 ⌅ [4858937d] InfiniteArrays v0.12.15 [e1ba4f0e] Infinities v0.1.11 [18e54dd8] IntegerMathUtils v0.1.2 [8197267c] IntervalSets v0.7.10 [3587e190] InverseFunctions v0.1.17 [92d709cd] IrrationalConstants v0.2.4 [42fd0dbc] IterativeSolvers v0.9.4 [82899510] IteratorInterfaceExtensions v1.0.0 [692b3bcd] JLLWrappers v1.7.0 [8ac3fa9e] LRUCache v1.6.2 [b964fa9f] LaTeXStrings v1.4.0 ⌅ [5078a376] LazyArrays v1.10.0 [d3d80556] LineSearches v7.3.0 [2ab3a3ac] LogExpFunctions v0.3.29 [1914dd2f] MacroTools v0.5.15 ⌅ [a3b82374] MatrixFactorizations v2.2.0 [e1d29d7a] Missings v1.2.0 ⌃ [d41bc354] NLSolversBase v7.8.3 [77ba4419] NaNMath v1.1.3 [6fe1bfb0] OffsetArrays v1.16.0 ⌃ [429524aa] Optim v1.11.0 [bac558e1] OrderedCollections v1.8.0 [d96e819e] Parameters v0.12.3 [85a6dd25] PositiveFactorizations v0.2.4 ⌅ [aea7be01] PrecompileTools v1.2.1 [21216c6a] Preferences v1.4.3 [08abe8d2] PrettyTables v2.4.0 [27ebfcd6] Primes v0.5.7 [92933f4c] ProgressMeter v1.10.4 [43287f4e] PtrArrays v1.3.0 ⌅ [c4ea9172] QuasiArrays v0.9.8 [308eb6b3] RationalRoots v0.2.1 [3cdcf5f2] RecipesBase v1.3.4 [189a3867] Reexport v1.2.2 [ae029012] Requires v1.3.1 [f2b01f46] Roots v2.2.7 [efcf1570] Setfield v1.1.2 [619b3e1a] SolverTraces v0.1.3 [a2af1166] SortingAlgorithms v1.2.1 [276daf66] SpecialFunctions v2.5.0 [90137ffa] StaticArrays v1.9.13 [1e83bf80] StaticArraysCore v1.4.3 [10745b16] Statistics v1.11.1 [82ae8749] StatsAPI v1.7.0 [2913bbd2] StatsBase v0.34.4 [892a3eda] StringManipulation v0.4.1 [3783bdb8] TableTraits v1.0.1 [bd369af6] Tables v1.12.0 [3a884ed6] UnPack v1.0.2 [1cfade01] UnicodeFun v0.4.1 [1986cc42] Unitful v1.22.0 [a7773ee8] UnitfulAtomic v1.0.0 [9f57e263] WignerSymbols v2.0.0 [efe28fd5] OpenSpecFun_jll v0.5.6+0 [56f22d72] Artifacts v1.11.0 [2a0f44e3] Base64 v1.11.0 [ade2ca70] Dates v1.11.0 [8ba89e20] Distributed v1.11.0 [9fa8497b] Future v1.11.0 [b77e0a4c] InteractiveUtils v1.11.0 [8f399da3] Libdl v1.11.0 [37e2e46d] LinearAlgebra v1.11.0 [56ddb016] Logging v1.11.0 [d6f4376e] Markdown v1.11.0 [de0858da] Printf v1.11.0 [3fa0cd96] REPL v1.11.0 [9a3f8284] Random v1.11.0 [ea8e919c] SHA v0.7.0 [9e88b42a] Serialization v1.11.0 [6462fe0b] Sockets v1.11.0 [2f01184e] SparseArrays v1.11.0 [f489334b] StyledStrings v1.11.0 [4607b0f0] SuiteSparse [fa267f1f] TOML v1.0.3 [8dfed614] Test v1.11.0 [cf7118a7] UUIDs v1.11.0 [4ec0a83e] Unicode v1.11.0 [e66e0078] CompilerSupportLibraries_jll v1.1.1+0 [4536629a] OpenBLAS_jll v0.3.27+1 [05823500] OpenLibm_jll v0.8.5+0 [bea87d4a] SuiteSparse_jll v7.7.0+0 [8e850b90] libblastrampoline_jll v5.11.0+0 Info Packages marked with ⌃ and ⌅ have new versions available. Those with ⌃ may be upgradable, but those with ⌅ are restricted by compatibility constraints from upgrading. Testing Running tests... ╭ Hydrogenic initialization of the orbitals of Atom{Float64}(R=Staggered finite differences basis {Float64} on 0.0 .. 50.025 with 333 points spaced by ρ = 0.15; Z = 1 [hydrogen]; 1 e⁻ ⇒ Q = 0) with 6 NonRelativisticCSF{Orbital{Int64}, Seniority}s │ │ ╭ Diagonalizing symmetry ℓ = s, maximum n = 3 => 3 eigenvalues required │ │ Target eigenvalue: ≤ -0.5 Ha │ │ Diagonalizing via arnoldi_shift_invert │ │ Converged: 3 of 3 eigenvalues in 46 matrix-vector products │ │ │ │  Hydrogenic energies [Ha]  Analytic energies [Ha]  Δ [Ha] │ │ ────────────────────────────────────────────────────────────── │ │ -0.5000112 -0.5000000 -1.117e-05 │ │ -0.1250039 -0.1250000 -3.880e-06 │ ╰ -0.0555646 -0.0555556 -9.007e-06 │ │ │ ╭ Diagonalizing symmetry ℓ = d, maximum n = 3 => 1 eigenvalues required │ │ Target eigenvalue: ≤ -0.05555555555555555 Ha │ │ Diagonalizing via arnoldi_shift_invert │ │ Converged: 1 of 1 eigenvalues in 20 matrix-vector products │ │ │ │  Hydrogenic energies [Ha]  Analytic energies [Ha]  Δ [Ha] │ │ ────────────────────────────────────────────────────────────── │ ╰ -0.0555563 -0.0555556 -7.709e-07 │ │ │ ╭ Diagonalizing symmetry ℓ = p, maximum n = 3 => 2 eigenvalues required │ │ Target eigenvalue: ≤ -0.125 Ha │ │ Diagonalizing via arnoldi_shift_invert │ │ Converged: 2 of 2 eigenvalues in 29 matrix-vector products │ │ │ │  Hydrogenic energies [Ha]  Analytic energies [Ha]  Δ [Ha] │ │ ────────────────────────────────────────────────────────────── │ │ -0.1249999 -0.1250000 +6.181e-08 │ ╰ -0.0555594 -0.0555556 -3.837e-06 │ │ ╭ Norms │ │  Orbital │ Initial n  1-n │ │ ─────────┼─────────────────────── │ │ 1s │ 0.387298 1.110e-16 │ │ 2s │ 0.387298 0.000e+00 │ │ 2p │ 0.387298 1.110e-16 │ │ 3s │ 0.387298 1.110e-16 │ │ 3p │ 0.387298 0.000e+00 │ │ 3d │ 0.387298 -2.220e-16 │ │ │ │  Cfg │ Norm  Norm-1 │ │ ───────────────┼────────────────── │ │ 1s(₁²S|²S)+ │ 1.0 -1.110e-16 │ │ 2s(₁²S|²S)+ │ 1.0 0.000e+00 │ │ 2p(₁²Pᵒ|²Pᵒ)- │ 1.0 -1.110e-16 │ │ 3s(₁²S|²S)+ │ 1.0 -1.110e-16 │ │ 3p(₁²Pᵒ|²Pᵒ)- │ 1.0 0.000e+00 │ ╰ 3d(₁²D|²D)+ │ 1.0 2.220e-16 ╰ ╭ Hydrogenic initialization of the orbitals of Atom{Float64}(R=Staggered finite differences basis {Float64} on 0.0 .. 50.025 with 333 points spaced by ρ = 0.15; Z = 1 [hydrogen]; 1 e⁻ ⇒ Q = 0) with 6 NonRelativisticCSF{Orbital{Int64}, Seniority}s │ │ ╭ Diagonalizing symmetry ℓ = s, maximum n = 3 => 3 eigenvalues required │ │ Target eigenvalue: ≤ -0.5 Ha │ │ Diagonalizing via arnoldi │ │ Converged: 3 of 3 eigenvalues in 649 matrix-vector products │ │ │ │  Hydrogenic energies [Ha]  Analytic energies [Ha]  Δ [Ha] │ │ ────────────────────────────────────────────────────────────── │ │ -0.5000112 -0.5000000 -1.117e-05 │ │ -0.1250039 -0.1250000 -3.880e-06 │ ╰ -0.0555646 -0.0555556 -9.007e-06 │ │ │ ╭ Diagonalizing symmetry ℓ = d, maximum n = 3 => 1 eigenvalues required │ │ Target eigenvalue: ≤ -0.05555555555555555 Ha │ │ Diagonalizing via arnoldi │ │ Converged: 1 of 1 eigenvalues in 860 matrix-vector products │ │ │ │  Hydrogenic energies [Ha]  Analytic energies [Ha]  Δ [Ha] │ │ ────────────────────────────────────────────────────────────── │ ╰ -0.0555563 -0.0555556 -7.709e-07 │ │ │ ╭ Diagonalizing symmetry ℓ = p, maximum n = 3 => 2 eigenvalues required │ │ Target eigenvalue: ≤ -0.125 Ha │ │ Diagonalizing via arnoldi │ │ Converged: 2 of 2 eigenvalues in 708 matrix-vector products │ │ │ │  Hydrogenic energies [Ha]  Analytic energies [Ha]  Δ [Ha] │ │ ────────────────────────────────────────────────────────────── │ │ -0.1249999 -0.1250000 +6.181e-08 │ ╰ -0.0555594 -0.0555556 -3.837e-06 │ │ ╭ Norms │ │  Orbital │ Initial n  1-n │ │ ─────────┼────────────────────── │ │ 1s │ 0.387298 0.000e+00 │ │ 2s │ 0.387298 0.000e+00 │ │ 2p │ 0.387298 0.000e+00 │ │ 3s │ 0.387298 1.110e-16 │ │ 3p │ 0.387298 0.000e+00 │ │ 3d │ 0.387298 0.000e+00 │ │ │ │  Cfg │ Norm  Norm-1 │ │ ───────────────┼────────────────── │ │ 1s(₁²S|²S)+ │ 1.0 0.000e+00 │ │ 2s(₁²S|²S)+ │ 1.0 0.000e+00 │ │ 2p(₁²Pᵒ|²Pᵒ)- │ 1.0 0.000e+00 │ │ 3s(₁²S|²S)+ │ 1.0 -1.110e-16 │ │ 3p(₁²Pᵒ|²Pᵒ)- │ 1.0 0.000e+00 │ ╰ 3d(₁²D|²D)+ │ 1.0 0.000e+00 ╰ ╭ Hydrogenic initialization of the orbitals of Atom{Float64}(R=FEDVR{Float64} basis with 19 elements on 0.0 .. 50.0, restricted to elements 1:19, basis functions 2..176 ⊂ 1..177; Z = 1 [hydrogen]; 1 e⁻ ⇒ Q = 0) with 6 NonRelativisticCSF{Orbital{Int64}, Seniority}s │ │ ╭ Diagonalizing symmetry ℓ = s, maximum n = 3 => 3 eigenvalues required │ │ Target eigenvalue: ≤ -0.5 Ha │ │ Diagonalizing via arnoldi_shift_invert │ │ Converged: 3 of 3 eigenvalues in 54 matrix-vector products │ │ │ │  Hydrogenic energies [Ha]  Analytic energies [Ha]  Δ [Ha] │ │ ────────────────────────────────────────────────────────────── │ │ -0.5000000 -0.5000000 +5.218e-15 │ │ -0.1250000 -0.1250000 -2.109e-15 │ ╰ -0.0555555 -0.0555556 +7.694e-09 │ │ │ ╭ Diagonalizing symmetry ℓ = d, maximum n = 3 => 1 eigenvalues required │ │ Target eigenvalue: ≤ -0.05555555555555555 Ha │ │ Diagonalizing via arnoldi_shift_invert │ │ Converged: 1 of 1 eigenvalues in 20 matrix-vector products │ │ │ │  Hydrogenic energies [Ha]  Analytic energies [Ha]  Δ [Ha] │ │ ────────────────────────────────────────────────────────────── │ ╰ -0.0555556 -0.0555556 +1.149e-09 │ │ │ ╭ Diagonalizing symmetry ℓ = p, maximum n = 3 => 2 eigenvalues required │ │ Target eigenvalue: ≤ -0.125 Ha │ │ Diagonalizing via arnoldi_shift_invert │ │ Converged: 2 of 2 eigenvalues in 29 matrix-vector products │ │ │ │  Hydrogenic energies [Ha]  Analytic energies [Ha]  Δ [Ha] │ │ ────────────────────────────────────────────────────────────── │ │ -0.1250000 -0.1250000 -8.327e-17 │ ╰ -0.0555556 -0.0555556 +4.398e-09 │ │ ╭ Norms │ │  Orbital │ Initial n  1-n │ │ ─────────┼────────────────────── │ │ 1s │ 1.0 0.000e+00 │ │ 2s │ 1.0 0.000e+00 │ │ 2p │ 1.0 0.000e+00 │ │ 3s │ 1.0 0.000e+00 │ │ 3p │ 1.0 0.000e+00 │ │ 3d │ 1.0 0.000e+00 │ │ │ │  Cfg │ Norm  Norm-1 │ │ ───────────────┼───────────────── │ │ 1s(₁²S|²S)+ │ 1.0 0.000e+00 │ │ 2s(₁²S|²S)+ │ 1.0 0.000e+00 │ │ 2p(₁²Pᵒ|²Pᵒ)- │ 1.0 0.000e+00 │ │ 3s(₁²S|²S)+ │ 1.0 0.000e+00 │ │ 3p(₁²Pᵒ|²Pᵒ)- │ 1.0 0.000e+00 │ ╰ 3d(₁²D|²D)+ │ 1.0 0.000e+00 ╰ ╭ Hydrogenic initialization of the orbitals of Atom{Float64}(R=FEDVR{Float64} basis with 19 elements on 0.0 .. 50.0, restricted to elements 1:19, basis functions 2..176 ⊂ 1..177; Z = 1 [hydrogen]; 1 e⁻ ⇒ Q = 0) with 6 NonRelativisticCSF{Orbital{Int64}, Seniority}s │ │ ╭ Diagonalizing symmetry ℓ = s, maximum n = 3 => 3 eigenvalues required │ │ Target eigenvalue: ≤ -0.5 Ha │ │ Diagonalizing via arnoldi │ │ Converged: 3 of 3 eigenvalues in 1009 matrix-vector products │ │ │ │  Hydrogenic energies [Ha]  Analytic energies [Ha]  Δ [Ha] │ │ ────────────────────────────────────────────────────────────── │ │ -0.5000000 -0.5000000 +1.604e-14 │ │ -0.1250000 -0.1250000 -2.437e-13 │ ╰ -0.0555555 -0.0555556 +7.694e-09 │ │ │ ╭ Diagonalizing symmetry ℓ = d, maximum n = 3 => 1 eigenvalues required │ │ Target eigenvalue: ≤ -0.05555555555555555 Ha │ │ Diagonalizing via arnoldi │ │ Converged: 1 of 1 eigenvalues in 1610 matrix-vector products │ │ │ │  Hydrogenic energies [Ha]  Analytic energies [Ha]  Δ [Ha] │ │ ────────────────────────────────────────────────────────────── │ ╰ -0.0555556 -0.0555556 +1.149e-09 │ │ │ ╭ Diagonalizing symmetry ℓ = p, maximum n = 3 => 2 eigenvalues required │ │ Target eigenvalue: ≤ -0.125 Ha │ │ Diagonalizing via arnoldi │ │ Converged: 2 of 2 eigenvalues in 1607 matrix-vector products │ │ │ │  Hydrogenic energies [Ha]  Analytic energies [Ha]  Δ [Ha] │ │ ────────────────────────────────────────────────────────────── │ │ -0.1250000 -0.1250000 -3.644e-13 │ ╰ -0.0555556 -0.0555556 +4.398e-09 │ │ ╭ Norms │ │  Orbital │ Initial n  1-n │ │ ─────────┼────────────────────── │ │ 1s │ 1.0 0.000e+00 │ │ 2s │ 1.0 0.000e+00 │ │ 2p │ 1.0 0.000e+00 │ │ 3s │ 1.0 0.000e+00 │ │ 3p │ 1.0 0.000e+00 │ │ 3d │ 1.0 0.000e+00 │ │ │ │  Cfg │ Norm  Norm-1 │ │ ───────────────┼───────────────── │ │ 1s(₁²S|²S)+ │ 1.0 0.000e+00 │ │ 2s(₁²S|²S)+ │ 1.0 0.000e+00 │ │ 2p(₁²Pᵒ|²Pᵒ)- │ 1.0 0.000e+00 │ │ 3s(₁²S|²S)+ │ 1.0 0.000e+00 │ │ 3p(₁²Pᵒ|²Pᵒ)- │ 1.0 0.000e+00 │ ╰ 3d(₁²D|²D)+ │ 1.0 0.000e+00 ╰ ╭ Hydrogenic initialization of the orbitals of Atom{Float64}(R=Staggered finite differences basis {Float64} on 0.0 .. 300.0625 with 2400 points spaced by ρ = 0.125; Z = 2 [helium]; 2 e⁻ ⇒ Q = 0) with 11 NonRelativisticCSF{Orbital{Int64}, Seniority}s │ │ ╭ Diagonalizing symmetry ℓ = s, maximum n = 5 => 5 eigenvalues required │ │ Target eigenvalue: ≤ -2.0 Ha │ │ Diagonalizing via arnoldi_shift_invert │ │ Converged: 5 of 5 eigenvalues in 135 matrix-vector products │ │ │ │  Hydrogenic energies [Ha]  Analytic energies [Ha]  Δ [Ha] │ │ ────────────────────────────────────────────────────────────── │ │ -2.0000548 -2.0000000 -5.482e-05 │ │ -0.5000726 -0.5000000 -7.261e-05 │ │ -0.2223335 -0.2222222 -1.112e-04 │ │ -0.1250724 -0.1250000 -7.243e-05 │ ╰ -0.0800460 -0.0800000 -4.599e-05 │ │ │ ╭ Diagonalizing symmetry ℓ = d, maximum n = 5 => 3 eigenvalues required │ │ Target eigenvalue: ≤ -0.2222222222222222 Ha │ │ Diagonalizing via arnoldi_shift_invert │ │ Converged: 3 of 3 eigenvalues in 46 matrix-vector products │ │ │ │  Hydrogenic energies [Ha]  Analytic energies [Ha]  Δ [Ha] │ │ ────────────────────────────────────────────────────────────── │ │ -0.2222308 -0.2222222 -8.586e-06 │ │ -0.1250122 -0.1250000 -1.222e-05 │ ╰ -0.0800112 -0.0800000 -1.115e-05 │ │ │ ╭ Diagonalizing symmetry ℓ = p, maximum n = 3 => 2 eigenvalues required │ │ Target eigenvalue: ≤ -0.5 Ha │ │ Diagonalizing via arnoldi_shift_invert │ │ Converged: 2 of 2 eigenvalues in 38 matrix-vector products │ │ │ │  Hydrogenic energies [Ha]  Analytic energies [Ha]  Δ [Ha] │ │ ────────────────────────────────────────────────────────────── │ │ -0.4999981 -0.5000000 +1.907e-06 │ ╰ -0.2222646 -0.2222222 -4.234e-05 │ │ ╭ Norms │ │  Orbital │ Initial n  1-n │ │ ─────────┼────────────────────── │ │ 1s │ 0.353553 0.000e+00 │ │ 2s │ 0.353553 0.000e+00 │ │ 2p │ 0.353553 0.000e+00 │ │ 3s │ 0.353553 0.000e+00 │ │ 3p │ 0.353553 1.110e-16 │ │ 3d │ 0.353553 0.000e+00 │ │ 4s │ 0.353553 0.000e+00 │ │ 5s │ 0.353553 0.000e+00 │ │ 5d │ 0.353553 0.000e+00 │ │ │ │  Cfg │ Norm  Norm-1 │ │ ──────────────────────────┼───────────────── │ │ 1s²(₀¹S|¹S)+ │ 1.0 0.000e+00 │ │ 1s(₁²S|²S) 2s(₁²S|¹S)+ │ 1.0 0.000e+00 │ │ 1s(₁²S|²S) 2s(₁²S|³S)+ │ 1.0 0.000e+00 │ │ 1s(₁²S|²S) 2p(₁²Pᵒ|¹Pᵒ)- │ 1.0 0.000e+00 │ │ 1s(₁²S|²S) 2p(₁²Pᵒ|³Pᵒ)- │ 1.0 0.000e+00 │ │ 3s(₁²S|²S) 3p(₁²Pᵒ|¹Pᵒ)- │ 1.0 0.000e+00 │ │ 3s(₁²S|²S) 3p(₁²Pᵒ|³Pᵒ)- │ 1.0 0.000e+00 │ │ 4s(₁²S|²S) 3d(₁²D|¹D)+ │ 1.0 0.000e+00 │ │ 4s(₁²S|²S) 3d(₁²D|³D)+ │ 1.0 0.000e+00 │ │ 5s(₁²S|²S) 5d(₁²D|¹D)+ │ 1.0 0.000e+00 │ ╰ 5s(₁²S|²S) 5d(₁²D|³D)+ │ 1.0 0.000e+00 ╰ ╭ Hydrogenic initialization of the orbitals of Atom{Float64}(R=Staggered finite differences basis {Float64} on 0.0 .. 300.0625 with 2400 points spaced by ρ = 0.125; Z = 2 [helium]; 2 e⁻ ⇒ Q = 0) with 69 SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}s │ │ ╭ Diagonalizing symmetry ℓ = s, maximum n = 5 => 5 eigenvalues required │ │ Target eigenvalue: ≤ -2.0 Ha │ │ Diagonalizing via arnoldi_shift_invert │ │ Converged: 5 of 5 eigenvalues in 135 matrix-vector products │ │ │ │  Hydrogenic energies [Ha]  Analytic energies [Ha]  Δ [Ha] │ │ ────────────────────────────────────────────────────────────── │ │ -2.0000548 -2.0000000 -5.482e-05 │ │ -0.5000726 -0.5000000 -7.261e-05 │ │ -0.2223335 -0.2222222 -1.112e-04 │ │ -0.1250724 -0.1250000 -7.243e-05 │ ╰ -0.0800460 -0.0800000 -4.599e-05 │ │ │ ╭ Diagonalizing symmetry ℓ = d, maximum n = 5 => 3 eigenvalues required │ │ Target eigenvalue: ≤ -0.2222222222222222 Ha │ │ Diagonalizing via arnoldi_shift_invert │ │ Converged: 3 of 3 eigenvalues in 46 matrix-vector products │ │ │ │  Hydrogenic energies [Ha]  Analytic energies [Ha]  Δ [Ha] │ │ ────────────────────────────────────────────────────────────── │ │ -0.2222308 -0.2222222 -8.586e-06 │ │ -0.1250122 -0.1250000 -1.222e-05 │ ╰ -0.0800112 -0.0800000 -1.115e-05 │ │ │ ╭ Diagonalizing symmetry ℓ = p, maximum n = 3 => 2 eigenvalues required │ │ Target eigenvalue: ≤ -0.5 Ha │ │ Diagonalizing via arnoldi_shift_invert │ │ Converged: 2 of 2 eigenvalues in 38 matrix-vector products │ │ │ │  Hydrogenic energies [Ha]  Analytic energies [Ha]  Δ [Ha] │ │ ────────────────────────────────────────────────────────────── │ │ -0.4999981 -0.5000000 +1.907e-06 │ ╰ -0.2222646 -0.2222222 -4.234e-05 │ │ ╭ Norms │ │  Orbital │ Initial n  1-n │ │ ─────────┼────────────────────── │ │ 1s₀α │ 0.353553 0.000e+00 │ │ 1s₀β │ 0.353553 0.000e+00 │ │ 2s₀α │ 0.353553 0.000e+00 │ │ 2s₀β │ 0.353553 0.000e+00 │ │ 2p₋₁α │ 0.353553 0.000e+00 │ │ 2p₋₁β │ 0.353553 0.000e+00 │ │ 2p₀α │ 0.353553 0.000e+00 │ │ 2p₀β │ 0.353553 0.000e+00 │ │ 2p₁α │ 0.353553 0.000e+00 │ │ 2p₁β │ 0.353553 0.000e+00 │ │ 3s₀α │ 0.353553 0.000e+00 │ │ 3s₀β │ 0.353553 0.000e+00 │ │ 3p₋₁α │ 0.353553 1.110e-16 │ │ 3p₋₁β │ 0.353553 1.110e-16 │ │ 3p₀α │ 0.353553 1.110e-16 │ │ 3p₀β │ 0.353553 1.110e-16 │ │ 3p₁α │ 0.353553 1.110e-16 │ │ 3p₁β │ 0.353553 1.110e-16 │ │ 3d₋₂α │ 0.353553 0.000e+00 │ │ 3d₋₂β │ 0.353553 0.000e+00 │ │ 3d₋₁α │ 0.353553 0.000e+00 │ │ 3d₋₁β │ 0.353553 0.000e+00 │ │ 3d₀α │ 0.353553 0.000e+00 │ │ 3d₀β │ 0.353553 0.000e+00 │ │ 3d₁α │ 0.353553 0.000e+00 │ │ 3d₁β │ 0.353553 0.000e+00 │ │ 3d₂α │ 0.353553 0.000e+00 │ │ 3d₂β │ 0.353553 0.000e+00 │ │ 4s₀α │ 0.353553 0.000e+00 │ │ 4s₀β │ 0.353553 0.000e+00 │ │ 5s₀α │ 0.353553 0.000e+00 │ │ 5s₀β │ 0.353553 0.000e+00 │ │ 5d₋₂α │ 0.353553 0.000e+00 │ │ 5d₋₂β │ 0.353553 0.000e+00 │ │ 5d₋₁α │ 0.353553 0.000e+00 │ │ 5d₋₁β │ 0.353553 0.000e+00 │ │ 5d₀α │ 0.353553 0.000e+00 │ │ 5d₀β │ 0.353553 0.000e+00 │ │ 5d₁α │ 0.353553 0.000e+00 │ │ 5d₁β │ 0.353553 0.000e+00 │ │ 5d₂α │ 0.353553 0.000e+00 │ │ 5d₂β │ 0.353553 0.000e+00 │ │ │ │  Cfg │ Norm  Norm-1 │ │ ────────────┼───────────────── │ │ 1s₀α 1s₀β │ 1.0 0.000e+00 │ │ 1s₀α 2s₀α │ 1.0 0.000e+00 │ │ 1s₀α 2s₀β │ 1.0 0.000e+00 │ │ 1s₀α 2p₋₁α │ 1.0 0.000e+00 │ │ 1s₀α 2p₋₁β │ 1.0 0.000e+00 │ │ 1s₀α 2p₀α │ 1.0 0.000e+00 │ │ 1s₀α 2p₀β │ 1.0 0.000e+00 │ │ 1s₀α 2p₁α │ 1.0 0.000e+00 │ │ 1s₀α 2p₁β │ 1.0 0.000e+00 │ │ 1s₀β 2s₀α │ 1.0 0.000e+00 │ │ 1s₀β 2s₀β │ 1.0 0.000e+00 │ │ 1s₀β 2p₋₁α │ 1.0 0.000e+00 │ │ 1s₀β 2p₋₁β │ 1.0 0.000e+00 │ │ 1s₀β 2p₀α │ 1.0 0.000e+00 │ │ 1s₀β 2p₀β │ 1.0 0.000e+00 │ │ 1s₀β 2p₁α │ 1.0 0.000e+00 │ │ 1s₀β 2p₁β │ 1.0 0.000e+00 │ │ 3s₀α 3p₋₁α │ 1.0 0.000e+00 │ │ 3s₀α 3p₋₁β │ 1.0 0.000e+00 │ │ 3s₀α 3p₀α │ 1.0 0.000e+00 │ │ 3s₀α 3p₀β │ 1.0 0.000e+00 │ │ 3s₀α 3p₁α │ 1.0 0.000e+00 │ │ 3s₀α 3p₁β │ 1.0 0.000e+00 │ │ 3s₀β 3p₋₁α │ 1.0 0.000e+00 │ │ 3s₀β 3p₋₁β │ 1.0 0.000e+00 │ │ 3s₀β 3p₀α │ 1.0 0.000e+00 │ │ 3s₀β 3p₀β │ 1.0 0.000e+00 │ │ 3s₀β 3p₁α │ 1.0 0.000e+00 │ │ 3s₀β 3p₁β │ 1.0 0.000e+00 │ │ 4s₀α 3d₋₂α │ 1.0 0.000e+00 │ │ 4s₀β 3d₋₂α │ 1.0 0.000e+00 │ │ 4s₀α 3d₋₂β │ 1.0 0.000e+00 │ │ 4s₀β 3d₋₂β │ 1.0 0.000e+00 │ │ 4s₀α 3d₋₁α │ 1.0 0.000e+00 │ │ 4s₀β 3d₋₁α │ 1.0 0.000e+00 │ │ 4s₀α 3d₋₁β │ 1.0 0.000e+00 │ │ 4s₀β 3d₋₁β │ 1.0 0.000e+00 │ │ 4s₀α 3d₀α │ 1.0 0.000e+00 │ │ 4s₀β 3d₀α │ 1.0 0.000e+00 │ │ 4s₀α 3d₀β │ 1.0 0.000e+00 │ │ 4s₀β 3d₀β │ 1.0 0.000e+00 │ │ 4s₀α 3d₁α │ 1.0 0.000e+00 │ │ 4s₀β 3d₁α │ 1.0 0.000e+00 │ │ 4s₀α 3d₁β │ 1.0 0.000e+00 │ │ 4s₀β 3d₁β │ 1.0 0.000e+00 │ │ 4s₀α 3d₂α │ 1.0 0.000e+00 │ │ 4s₀β 3d₂α │ 1.0 0.000e+00 │ │ 4s₀α 3d₂β │ 1.0 0.000e+00 │ │ 4s₀β 3d₂β │ 1.0 0.000e+00 │ │ 5s₀α 5d₋₂α │ 1.0 0.000e+00 │ │ 5s₀α 5d₋₂β │ 1.0 0.000e+00 │ │ 5s₀α 5d₋₁α │ 1.0 0.000e+00 │ │ 5s₀α 5d₋₁β │ 1.0 0.000e+00 │ │ 5s₀α 5d₀α │ 1.0 0.000e+00 │ │ 5s₀α 5d₀β │ 1.0 0.000e+00 │ │ 5s₀α 5d₁α │ 1.0 0.000e+00 │ │ 5s₀α 5d₁β │ 1.0 0.000e+00 │ │ 5s₀α 5d₂α │ 1.0 0.000e+00 │ │ 5s₀α 5d₂β │ 1.0 0.000e+00 │ │ 5s₀β 5d₋₂α │ 1.0 0.000e+00 │ │ 5s₀β 5d₋₂β │ 1.0 0.000e+00 │ │ 5s₀β 5d₋₁α │ 1.0 0.000e+00 │ │ 5s₀β 5d₋₁β │ 1.0 0.000e+00 │ │ 5s₀β 5d₀α │ 1.0 0.000e+00 │ │ 5s₀β 5d₀β │ 1.0 0.000e+00 │ │ 5s₀β 5d₁α │ 1.0 0.000e+00 │ │ 5s₀β 5d₁β │ 1.0 0.000e+00 │ │ 5s₀β 5d₂α │ 1.0 0.000e+00 │ ╰ 5s₀β 5d₂β │ 1.0 0.000e+00 ╰ ┌ Error: Report does not match report │ l = "R = Staggered finite differences basis {Float64} on 0.0 .. 300.375 with 1201 points spaced by ρ = 0.25" │ r = r"R = Staggered finite differences basis \{Float64\} on 0.0..300.[0-9]+ with 1201 points spaced by ρ = 0.25" └ @ Main ~/.julia/packages/AtomicStructure/DDEEr/test/structure_setup.jl:123 Hydrogen: Test Failed at /home/pkgeval/.julia/packages/AtomicStructure/DDEEr/test/structure_setup.jl:124 Expression: !(isnothing(match(r, l))) Stacktrace: [1] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:679 [inlined] [2] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/structure_setup.jl:124 [inlined] [3] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [4] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/structure_setup.jl:87 [inlined] [5] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [6] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/structure_setup.jl:82 [inlined] [7] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [8] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/structure_setup.jl:40 ╭ Hydrogenic initialization of the orbitals of Atom{Float64}(R=Staggered finite differences basis {Float64} on 0.0 .. 300.375 with 1201 points spaced by ρ = 0.25; Z = 2 [helium]; 2 e⁻ ⇒ Q = 0) with 1 SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}} │ │ ╭ Diagonalizing symmetry ℓ = s, maximum n = 1 => 1 eigenvalues required │ │ Target eigenvalue: ≤ -2.0 Ha │ │ Diagonalizing via arnoldi_shift_invert │ │ Converged: 1 of 1 eigenvalues in 20 matrix-vector products │ │ │ │  Hydrogenic energies [Ha]  Analytic energies [Ha]  Δ [Ha] │ │ ────────────────────────────────────────────────────────────── │ ╰ -1.9981975 -2.0000000 +1.803e-03 │ │ ╭ Norms │ │  Orbital │ Initial n  1-n │ │ ─────────┼─────────────────────── │ │ 1s₀α │ 0.5 -2.220e-16 │ │ 1s₀β │ 0.5 -2.220e-16 │ │ │ │  Cfg │ Norm  Norm-1 │ │ ───────────┼───────────────── │ ╰ 1s₀α 1s₀β │ 1.0 2.220e-16 ╰ [ Info: Generating energy expression [ Info: Transforming energy expression [ Info: Deriving equations for 2 orbitals Energy expression: 1×1 SparseArrays.SparseMatrixCSC{EnergyExpressions.NBodyMatrixElement, Int64} with 1 stored entry: (1s₀α|1s₀α) + (1s₀β|1s₀β) + F⁰(1s₀α,1s₀β) Hartree–Fock equations: 2-equation MCEquationSystem, 2 non-zero equations, 2 common integrals - 1: OrbitalEquation(1s₀α): sparse([1], [1], LinearCombinationEquation[+ 1ĥ₀|1s₀α⟩ + 1r⁻¹×Y⁰(1s₀β,1s₀β)|1s₀α⟩], 1, 1) - 2: OrbitalEquation(1s₀β): sparse([1], [1], LinearCombinationEquation[+ 1ĥ₀|1s₀β⟩ + 1r⁻¹×Y⁰(1s₀α,1s₀α)|1s₀β⟩], 1, 1) Symmetries: Dict{Tuple{Int64, Int64, Half{Int64}}, Vector{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}} with 2 entries: (0, 0, -1/2) => [1s₀β] (0, 0, 1/2) => [1s₀α] Common integrals: 2-element Vector{ContractedOperator{1, 2, 1, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, CoulombInteractionMultipole{CoulombInteraction{Nothing}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}}: r⁻¹×Y⁰(1s₀β,1s₀β) r⁻¹×Y⁰(1s₀α,1s₀α) [ Info: Appending common integrals [ Info: Generating atomic orbital equations Symmetry: SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}[] Symmetry: SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}[] Observable: double_counted_energy (ĥ₀ + ĝ) [ Info: Generating atomic orbital equations Symmetry: SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}[] Symmetry: SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}[] Observable: kinetic_energy (T̂) [ Info: Generating atomic orbital equations Symmetry: SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}[] Symmetry: SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}[] Observable: total_energy (ĥ₀ + ĝ) [ Info: Generating atomic orbital equations Symmetry: SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}[] Symmetry: SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}[] Self-Consistent-Field calculation of - Atom{Float64}(R=Staggered finite differences basis {Float64} on 0.0 .. 300.375 with 1201 points spaced by ρ = 0.25; Z = 2 [helium]; 2 e⁻ ⇒ Q = 0) with 1 SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}: 1s₀α 1s₀β - Maximum amount of iterations: 200 Arnoldi: Error During Test at /home/pkgeval/.julia/packages/AtomicStructure/DDEEr/test/structure_setup.jl:133 Got exception outside of a @test MethodError: no method matching format(::Format.FormatExpr, ::Float64, ::String) The function `format` exists, but no method is defined for this combination of argument types. Closest candidates are: format(!Matched::Union{AbstractString, FormatExpr}, ::Any...) @ Formatting ~/.julia/packages/Formatting/3VxOt/src/formatexpr.jl:165 format(!Matched::T; width, precision, leftjustified, zeropadding, commas, signed, positivespace, stripzeros, parens, alternative, mixedfraction, mixedfractionsep, fractionsep, fractionwidth, tryden, suffix, autoscale, conversion) where T<:Real @ Formatting ~/.julia/packages/Formatting/3VxOt/src/cformat.jl:136 Stacktrace: [1] scf!(fun!::AtomicStructure.SCF.var"#26#27", fock::Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}; max_iter::Int64, tol::Float64, ω::Int64, monotonous_window::Int64, ωfactor::Float64, ωmax::Float64, double_counted_total_energy::Bool, update_mixing_coefficients::Bool, verbosity::Float64, num_printouts::Int64, kwargs::@Kwargs{}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:87 [2] scf! @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:51 [inlined] [3] #scf!#25 @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:212 [inlined] [4] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/structure_setup.jl:135 [inlined] [5] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [6] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/structure_setup.jl:134 [inlined] [7] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [8] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/structure_setup.jl:129 [inlined] [9] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [10] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/structure_setup.jl:82 [inlined] [11] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [12] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/structure_setup.jl:40 [13] include(fname::String) @ Main ./sysimg.jl:38 [14] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:72 [inlined] [15] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [16] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:70 [17] include(fname::String) @ Main ./sysimg.jl:38 [18] top-level scope @ none:6 [19] eval @ ./boot.jl:430 [inlined] [20] exec_options(opts::Base.JLOptions) @ Base ./client.jl:296 [21] _start() @ Base ./client.jl:531 [ Info: Generating energy expression [ Info: Transforming energy expression [ Info: Deriving equations for 2 orbitals Energy expression: 1×1 SparseArrays.SparseMatrixCSC{EnergyExpressions.NBodyMatrixElement, Int64} with 1 stored entry: (1s₀α|1s₀α) + (1s₀β|1s₀β) + F⁰(1s₀α,1s₀β) Hartree–Fock equations: 2-equation MCEquationSystem, 2 non-zero equations, 2 common integrals - 1: OrbitalEquation(1s₀α): sparse([1], [1], LinearCombinationEquation[+ 1ĥ₀|1s₀α⟩ + 1r⁻¹×Y⁰(1s₀β,1s₀β)|1s₀α⟩], 1, 1) - 2: OrbitalEquation(1s₀β): sparse([1], [1], LinearCombinationEquation[+ 1ĥ₀|1s₀β⟩ + 1r⁻¹×Y⁰(1s₀α,1s₀α)|1s₀β⟩], 1, 1) Symmetries: Dict{Tuple{Int64, Int64, Half{Int64}}, Vector{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}} with 2 entries: (0, 0, -1/2) => [1s₀β] (0, 0, 1/2) => [1s₀α] Common integrals: 2-element Vector{ContractedOperator{1, 2, 1, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, CoulombInteractionMultipole{CoulombInteraction{Nothing}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}}: r⁻¹×Y⁰(1s₀β,1s₀β) r⁻¹×Y⁰(1s₀α,1s₀α) [ Info: Appending common integrals [ Info: Generating atomic orbital equations Symmetry: SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}[] Symmetry: SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}[] Observable: double_counted_energy (ĥ₀ + ĝ) [ Info: Generating atomic orbital equations Symmetry: SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}[] Symmetry: SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}[] Observable: kinetic_energy (T̂) [ Info: Generating atomic orbital equations Symmetry: SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}[] Symmetry: SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}[] Observable: total_energy (ĥ₀ + ĝ) [ Info: Generating atomic orbital equations Symmetry: SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}[] Symmetry: SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}[] Self-Consistent-Field calculation of - Atom{Float64}(R=Staggered finite differences basis {Float64} on 0.0 .. 300.375 with 1201 points spaced by ρ = 0.25; Z = 2 [helium]; 2 e⁻ ⇒ Q = 0) with 1 SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}: 1s₀α 1s₀β - Maximum amount of iterations: 200 LOBPCG: Error During Test at /home/pkgeval/.julia/packages/AtomicStructure/DDEEr/test/structure_setup.jl:150 Got exception outside of a @test MethodError: no method matching format(::Format.FormatExpr, ::Float64, ::String) The function `format` exists, but no method is defined for this combination of argument types. Closest candidates are: format(!Matched::Union{AbstractString, FormatExpr}, ::Any...) @ Formatting ~/.julia/packages/Formatting/3VxOt/src/formatexpr.jl:165 format(!Matched::T; width, precision, leftjustified, zeropadding, commas, signed, positivespace, stripzeros, parens, alternative, mixedfraction, mixedfractionsep, fractionsep, fractionwidth, tryden, suffix, autoscale, conversion) where T<:Real @ Formatting ~/.julia/packages/Formatting/3VxOt/src/cformat.jl:136 Stacktrace: [1] scf!(fun!::AtomicStructure.SCF.var"#26#27", fock::Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}; max_iter::Int64, tol::Float64, ω::Int64, monotonous_window::Int64, ωfactor::Float64, ωmax::Float64, double_counted_total_energy::Bool, update_mixing_coefficients::Bool, verbosity::Float64, num_printouts::Int64, kwargs::@Kwargs{method::Symbol}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:87 [2] scf! @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:51 [inlined] [3] #scf!#25 @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:212 [inlined] [4] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/structure_setup.jl:152 [inlined] [5] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [6] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/structure_setup.jl:151 [inlined] [7] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [8] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/structure_setup.jl:129 [inlined] [9] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [10] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/structure_setup.jl:82 [inlined] [11] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [12] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/structure_setup.jl:40 [13] include(fname::String) @ Main ./sysimg.jl:38 [14] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:72 [inlined] [15] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [16] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:70 [17] include(fname::String) @ Main ./sysimg.jl:38 [18] top-level scope @ none:6 [19] eval @ ./boot.jl:430 [inlined] [20] exec_options(opts::Base.JLOptions) @ Base ./client.jl:296 [21] _start() @ Base ./client.jl:531 ╭ Hydrogenic initialization of the orbitals of Atom{Float64}(R=Staggered finite differences basis {Float64} on 0.0 .. 15.123721500118585 with 251 points with spacing varying from 0.05003749531289061 to 0.07087053705344992; Z = 4 [beryllium]; 4 e⁻ ⇒ Q = 0) with 1 SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}} │ │ ╭ Diagonalizing symmetry ℓ = s, maximum n = 2 => 2 eigenvalues required │ │ Target eigenvalue: ≤ -8.0 Ha │ │ Diagonalizing via arnoldi_shift_invert │ │ Converged: 2 of 2 eigenvalues in 38 matrix-vector products │ │ │ │  Hydrogenic energies [Ha]  Analytic energies [Ha]  Δ [Ha] │ │ ────────────────────────────────────────────────────────────── │ │ -8.0002890 -8.0000000 -2.890e-04 │ ╰ -2.0001549 -2.0000000 -1.549e-04 │ │ ╭ Norms │ │  Orbital │ Initial n  1-n │ │ ─────────┼────────────────────── │ │ 1s₀α │ 1.0 0.000e+00 │ │ 1s₀β │ 1.0 0.000e+00 │ │ 2s₀α │ 1.0 0.000e+00 │ │ 2s₀β │ 1.0 0.000e+00 │ │ │ │  Cfg │ Norm  Norm-1 │ │ ─────────────────────┼───────────────── │ ╰ 1s₀α 1s₀β 2s₀α 2s₀β │ 1.0 0.000e+00 ╰ Orbital energies pre-optimization: Orbital │ Term Expected Expected Actual Error Relative error Pass ─────────┼──────────────────────────────────────────────────────────────────────────────── 1s₀α │ ⟨h⟩ -8 -8.0 -8.00029 -0.00028897 -3.61212e-5 true 1s₀α │ ⟨J⟩ 677//162 4.17901 4.1794 0.000389194 9.31307e-5 true 1s₀α │ ⟨K⟩ -64//729 -0.0877915 -0.0879334 -0.000141868 -0.00161597 true 1s₀β │ ⟨h⟩ -8 -8.0 -8.00029 -0.00028897 -3.61212e-5 true 1s₀β │ ⟨J⟩ 677//162 4.17901 4.1794 0.000389194 9.31307e-5 true 1s₀β │ ⟨K⟩ -64//729 -0.0877915 -0.0879334 -0.000141868 -0.00161597 true 2s₀α │ ⟨h⟩ -2 -2.0 -2.00015 -0.000154883 -7.74416e-5 true 2s₀α │ ⟨J⟩ 23645//10368 2.28057 2.2812 0.000626002 0.000274493 true 2s₀α │ ⟨K⟩ -64//729 -0.0877915 -0.0879334 -0.000141868 -0.00161597 true 2s₀β │ ⟨h⟩ -2 -2.0 -2.00015 -0.000154883 -7.74416e-5 true 2s₀β │ ⟨J⟩ 23645//10368 2.28057 2.2812 0.000626002 0.000274493 true 2s₀β │ ⟨K⟩ -64//729 -0.0877915 -0.0879334 -0.000141868 -0.00161597 true [ Info: Performing initial SCF iterations Self-Consistent-Field calculation of - Atom{Float64}(R=Staggered finite differences basis {Float64} on 0.0 .. 15.123721500118585 with 251 points with spacing varying from 0.05003749531289061 to 0.07087053705344992; Z = 4 [beryllium]; 4 e⁻ ⇒ Q = 0) with 1 SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}: 1s₀α 1s₀β 2s₀α 2s₀β - Maximum amount of iterations: 200 Beryllium: Error During Test at /home/pkgeval/.julia/packages/AtomicStructure/DDEEr/test/structure_setup.jl:161 Got exception outside of a @test MethodError: no method matching format(::Format.FormatExpr, ::Float64, ::String) The function `format` exists, but no method is defined for this combination of argument types. Closest candidates are: format(!Matched::Union{AbstractString, FormatExpr}, ::Any...) @ Formatting ~/.julia/packages/Formatting/3VxOt/src/formatexpr.jl:165 format(!Matched::T; width, precision, leftjustified, zeropadding, commas, signed, positivespace, stripzeros, parens, alternative, mixedfraction, mixedfractionsep, fractionsep, fractionwidth, tryden, suffix, autoscale, conversion) where T<:Real @ Formatting ~/.julia/packages/Formatting/3VxOt/src/cformat.jl:136 Stacktrace: [1] scf!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, Vector{Float64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, Vector{Float64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}; max_iter::Int64, tol::Float64, ω::Float64, monotonous_window::Int64, ωfactor::Float64, ωmax::Float64, double_counted_total_energy::Bool, update_mixing_coefficients::Bool, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{method::Symbol}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:87 [2] scf! @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:51 [inlined] [3] optimize!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, Vector{Float64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, Vector{Float64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, ::Type{Optim.BFGS}; opt_iters::Int64, f_tol::Float64, g_tol::Float64, scf_iters::Int64, scf_tol::Float64, scf_method::Symbol, update_mixing_coefficients::Bool, linesearch::HagerZhang{Float64, Base.RefValue{Bool}}, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{ω::Float64}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:73 [4] optimize! (repeats 2 times) @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:12 [inlined] [5] #optimize!#47 @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:98 [inlined] [6] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/structure_setup.jl:187 [inlined] [7] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [8] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/structure_setup.jl:162 [inlined] [9] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [10] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/structure_setup.jl:82 [inlined] [11] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [12] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/structure_setup.jl:40 [13] include(fname::String) @ Main ./sysimg.jl:38 [14] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:72 [inlined] [15] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [16] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:70 [17] include(fname::String) @ Main ./sysimg.jl:38 [18] top-level scope @ none:6 [19] eval @ ./boot.jl:430 [inlined] [20] exec_options(opts::Base.JLOptions) @ Base ./client.jl:296 [21] _start() @ Base ./client.jl:531 ┌ Info: HF accuracy check for │ nucleus = Z = 2 [helium] └ R = Finite differences basis {Float64} on 0.0 .. 10.05 with 200 points spaced by Δx = 0.05 [ Info: Performing initial SCF iterations Self-Consistent-Field calculation of - Atom{Float64}(R=Finite differences basis {Float64} on 0.0 .. 10.05 with 200 points spaced by Δx = 0.05; Z = 2 [helium]; 2 e⁻ ⇒ Q = 0) with 1 SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}: 1s₀α 1s₀β - Maximum amount of iterations: 200 fd_uniform: Error During Test at /home/pkgeval/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:146 Got exception outside of a @test MethodError: no method matching format(::Format.FormatExpr, ::Float64, ::String) The function `format` exists, but no method is defined for this combination of argument types. Closest candidates are: format(!Matched::Union{AbstractString, FormatExpr}, ::Any...) @ Formatting ~/.julia/packages/Formatting/3VxOt/src/formatexpr.jl:165 format(!Matched::T; width, precision, leftjustified, zeropadding, commas, signed, positivespace, stripzeros, parens, alternative, mixedfraction, mixedfractionsep, fractionsep, fractionwidth, tryden, suffix, autoscale, conversion) where T<:Real @ Formatting ~/.julia/packages/Formatting/3VxOt/src/cformat.jl:136 Stacktrace: [1] scf!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}; max_iter::Int64, tol::Float64, ω::Float64, monotonous_window::Int64, ωfactor::Float64, ωmax::Float64, double_counted_total_energy::Bool, update_mixing_coefficients::Bool, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{method::Symbol}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:87 [2] scf! @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:51 [inlined] [3] optimize!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, ::Type{Optim.BFGS}; opt_iters::Int64, f_tol::Float64, g_tol::Float64, scf_iters::Int64, scf_tol::Float64, scf_method::Symbol, update_mixing_coefficients::Bool, linesearch::HagerZhang{Float64, Base.RefValue{Bool}}, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{ω::Float64}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:73 [4] optimize! (repeats 2 times) @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:12 [inlined] [5] #optimize!#47 @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:98 [inlined] [6] atom_calc(nucleus::PointCharge{Int64}, grid_type::Symbol, rₘₐₓ::Float64, grid_kwargs::@NamedTuple{ρ::Float64}, Δ::Float64, δ::Float64; config_transform::typeof(identity), kwargs::@Kwargs{ω::Float64}) @ Main ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:136 [7] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:154 [inlined] [8] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [9] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:146 [inlined] [10] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [11] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:142 [inlined] [12] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [13] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:142 [inlined] [14] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [15] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:141 [16] include(fname::String) @ Main ./sysimg.jl:38 [17] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:73 [inlined] [18] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [19] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:70 [20] include(fname::String) @ Main ./sysimg.jl:38 [21] top-level scope @ none:6 [22] eval @ ./boot.jl:430 [inlined] [23] exec_options(opts::Base.JLOptions) @ Base ./client.jl:296 [24] _start() @ Base ./client.jl:531 ┌ Info: HF accuracy check for │ nucleus = Z = 2 [helium] └ R = Staggered finite differences basis {Float64} on 0.0 .. 10.024999999999999 with 200 points spaced by ρ = 0.05 [ Info: Performing initial SCF iterations Self-Consistent-Field calculation of - Atom{Float64}(R=Staggered finite differences basis {Float64} on 0.0 .. 10.024999999999999 with 200 points spaced by ρ = 0.05; Z = 2 [helium]; 2 e⁻ ⇒ Q = 0) with 1 SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}: 1s₀α 1s₀β - Maximum amount of iterations: 200 fd_staggered: Error During Test at /home/pkgeval/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:146 Got exception outside of a @test MethodError: no method matching format(::Format.FormatExpr, ::Float64, ::String) The function `format` exists, but no method is defined for this combination of argument types. Closest candidates are: format(!Matched::Union{AbstractString, FormatExpr}, ::Any...) @ Formatting ~/.julia/packages/Formatting/3VxOt/src/formatexpr.jl:165 format(!Matched::T; width, precision, leftjustified, zeropadding, commas, signed, positivespace, stripzeros, parens, alternative, mixedfraction, mixedfractionsep, fractionsep, fractionwidth, tryden, suffix, autoscale, conversion) where T<:Real @ Formatting ~/.julia/packages/Formatting/3VxOt/src/cformat.jl:136 Stacktrace: [1] scf!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}; max_iter::Int64, tol::Float64, ω::Float64, monotonous_window::Int64, ωfactor::Float64, ωmax::Float64, double_counted_total_energy::Bool, update_mixing_coefficients::Bool, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{method::Symbol}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:87 [2] scf! @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:51 [inlined] [3] optimize!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, ::Type{Optim.BFGS}; opt_iters::Int64, f_tol::Float64, g_tol::Float64, scf_iters::Int64, scf_tol::Float64, scf_method::Symbol, update_mixing_coefficients::Bool, linesearch::HagerZhang{Float64, Base.RefValue{Bool}}, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{ω::Float64}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:73 [4] optimize! (repeats 2 times) @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:12 [inlined] [5] #optimize!#47 @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:98 [inlined] [6] atom_calc(nucleus::PointCharge{Int64}, grid_type::Symbol, rₘₐₓ::Float64, grid_kwargs::@NamedTuple{ρ::Float64}, Δ::Float64, δ::Float64; config_transform::typeof(identity), kwargs::@Kwargs{ω::Float64}) @ Main ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:136 [7] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:154 [inlined] [8] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [9] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:146 [inlined] [10] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [11] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:142 [inlined] [12] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [13] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:142 [inlined] [14] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [15] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:141 [16] include(fname::String) @ Main ./sysimg.jl:38 [17] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:73 [inlined] [18] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [19] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:70 [20] include(fname::String) @ Main ./sysimg.jl:38 [21] top-level scope @ none:6 [22] eval @ ./boot.jl:430 [inlined] [23] exec_options(opts::Base.JLOptions) @ Base ./client.jl:296 [24] _start() @ Base ./client.jl:531 ┌ Info: HF accuracy check for │ nucleus = Z = 2 [helium] └ R = Staggered finite differences basis {Float64} on 0.0 .. 10.092514926909454 with 182 points with spacing varying from 0.050027499312511485 to 0.06085924094727346 [ Info: Performing initial SCF iterations Self-Consistent-Field calculation of - Atom{Float64}(R=Staggered finite differences basis {Float64} on 0.0 .. 10.092514926909454 with 182 points with spacing varying from 0.050027499312511485 to 0.06085924094727346; Z = 2 [helium]; 2 e⁻ ⇒ Q = 0) with 1 SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}: 1s₀α 1s₀β - Maximum amount of iterations: 200 fd_loglin: Error During Test at /home/pkgeval/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:146 Got exception outside of a @test MethodError: no method matching format(::Format.FormatExpr, ::Float64, ::String) The function `format` exists, but no method is defined for this combination of argument types. Closest candidates are: format(!Matched::Union{AbstractString, FormatExpr}, ::Any...) @ Formatting ~/.julia/packages/Formatting/3VxOt/src/formatexpr.jl:165 format(!Matched::T; width, precision, leftjustified, zeropadding, commas, signed, positivespace, stripzeros, parens, alternative, mixedfraction, mixedfractionsep, fractionsep, fractionwidth, tryden, suffix, autoscale, conversion) where T<:Real @ Formatting ~/.julia/packages/Formatting/3VxOt/src/cformat.jl:136 Stacktrace: [1] scf!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, Vector{Float64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, Vector{Float64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}; max_iter::Int64, tol::Float64, ω::Float64, monotonous_window::Int64, ωfactor::Float64, ωmax::Float64, double_counted_total_energy::Bool, update_mixing_coefficients::Bool, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{method::Symbol}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:87 [2] scf! @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:51 [inlined] [3] optimize!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, Vector{Float64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, Vector{Float64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, ::Type{Optim.BFGS}; opt_iters::Int64, f_tol::Float64, g_tol::Float64, scf_iters::Int64, scf_tol::Float64, scf_method::Symbol, update_mixing_coefficients::Bool, linesearch::HagerZhang{Float64, Base.RefValue{Bool}}, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{ω::Float64}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:73 [4] optimize! (repeats 2 times) @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:12 [inlined] [5] #optimize!#47 @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:98 [inlined] [6] atom_calc(nucleus::PointCharge{Int64}, grid_type::Symbol, rₘₐₓ::Float64, grid_kwargs::@NamedTuple{ρ::Float64}, Δ::Float64, δ::Float64; config_transform::typeof(identity), kwargs::@Kwargs{ω::Float64}) @ Main ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:136 [7] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:154 [inlined] [8] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [9] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:146 [inlined] [10] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [11] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:142 [inlined] [12] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [13] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:142 [inlined] [14] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [15] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:141 [16] include(fname::String) @ Main ./sysimg.jl:38 [17] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:73 [inlined] [18] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [19] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:70 [20] include(fname::String) @ Main ./sysimg.jl:38 [21] top-level scope @ none:6 [22] eval @ ./boot.jl:430 [inlined] [23] exec_options(opts::Base.JLOptions) @ Base ./client.jl:296 [24] _start() @ Base ./client.jl:531 ┌ Info: HF accuracy check for │ nucleus = Z = 2 [helium] └ R = Implicit finite differences basis {Float64} on 0.0 .. 10.05 with 200 points spaced by Δx = 0.05 [ Info: Performing initial SCF iterations Self-Consistent-Field calculation of - Atom{Float64}(R=Implicit finite differences basis {Float64} on 0.0 .. 10.05 with 200 points spaced by Δx = 0.05; Z = 2 [helium]; 2 e⁻ ⇒ Q = 0) with 1 SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}: 1s₀α 1s₀β - Maximum amount of iterations: 200 implicit_fd: Error During Test at /home/pkgeval/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:146 Got exception outside of a @test MethodError: no method matching format(::Format.FormatExpr, ::Float64, ::String) The function `format` exists, but no method is defined for this combination of argument types. Closest candidates are: format(!Matched::Union{AbstractString, FormatExpr}, ::Any...) @ Formatting ~/.julia/packages/Formatting/3VxOt/src/formatexpr.jl:165 format(!Matched::T; width, precision, leftjustified, zeropadding, commas, signed, positivespace, stripzeros, parens, alternative, mixedfraction, mixedfractionsep, fractionsep, fractionwidth, tryden, suffix, autoscale, conversion) where T<:Real @ Formatting ~/.julia/packages/Formatting/3VxOt/src/cformat.jl:136 Stacktrace: [1] scf!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, ImplicitFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, ImplicitFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, ImplicitFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, ImplicitFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, ImplicitFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, ImplicitFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{ImplicitFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, ImplicitFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}; max_iter::Int64, tol::Float64, ω::Float64, monotonous_window::Int64, ωfactor::Float64, ωmax::Float64, double_counted_total_energy::Bool, update_mixing_coefficients::Bool, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{method::Symbol}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:87 [2] scf! @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:51 [inlined] [3] optimize!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, ImplicitFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, ImplicitFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, ImplicitFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, ImplicitFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, ImplicitFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, ImplicitFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{ImplicitFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, ImplicitFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, ::Type{Optim.BFGS}; opt_iters::Int64, f_tol::Float64, g_tol::Float64, scf_iters::Int64, scf_tol::Float64, scf_method::Symbol, update_mixing_coefficients::Bool, linesearch::HagerZhang{Float64, Base.RefValue{Bool}}, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{ω::Float64}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:73 [4] optimize! (repeats 2 times) @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:12 [inlined] [5] #optimize!#47 @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:98 [inlined] [6] atom_calc(nucleus::PointCharge{Int64}, grid_type::Symbol, rₘₐₓ::Float64, grid_kwargs::@NamedTuple{ρ::Float64}, Δ::Float64, δ::Float64; config_transform::typeof(identity), kwargs::@Kwargs{ω::Float64}) @ Main ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:136 [7] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:154 [inlined] [8] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [9] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:146 [inlined] [10] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [11] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:142 [inlined] [12] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [13] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:142 [inlined] [14] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [15] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:141 [16] include(fname::String) @ Main ./sysimg.jl:38 [17] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:73 [inlined] [18] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [19] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:70 [20] include(fname::String) @ Main ./sysimg.jl:38 [21] top-level scope @ none:6 [22] eval @ ./boot.jl:430 [inlined] [23] exec_options(opts::Base.JLOptions) @ Base ./client.jl:296 [24] _start() @ Base ./client.jl:531 ┌ Info: HF accuracy check for │ nucleus = Z = 2 [helium] └ R = FEDVR{Float64} basis with 9 elements on 0.0 .. 10.0, restricted to elements 1:9, basis functions 2..86 ⊂ 1..87 [ Info: Performing initial SCF iterations Self-Consistent-Field calculation of - Atom{Float64}(R=FEDVR{Float64} basis with 9 elements on 0.0 .. 10.0, restricted to elements 1:9, basis functions 2..86 ⊂ 1..87; Z = 2 [helium]; 2 e⁻ ⇒ Q = 0) with 1 SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}: 1s₀α 1s₀β - Maximum amount of iterations: 200 fedvr: Error During Test at /home/pkgeval/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:146 Got exception outside of a @test MethodError: no method matching format(::Format.FormatExpr, ::Float64, ::String) The function `format` exists, but no method is defined for this combination of argument types. Closest candidates are: format(!Matched::Union{AbstractString, FormatExpr}, ::Any...) @ Formatting ~/.julia/packages/Formatting/3VxOt/src/formatexpr.jl:165 format(!Matched::T; width, precision, leftjustified, zeropadding, commas, signed, positivespace, stripzeros, parens, alternative, mixedfraction, mixedfractionsep, fractionsep, fractionwidth, tryden, suffix, autoscale, conversion) where T<:Real @ Formatting ~/.julia/packages/Formatting/3VxOt/src/cformat.jl:136 Stacktrace: [1] scf!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}; max_iter::Int64, tol::Float64, ω::Float64, monotonous_window::Int64, ωfactor::Float64, ωmax::Float64, double_counted_total_energy::Bool, update_mixing_coefficients::Bool, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{method::Symbol}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:87 [2] scf! @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:51 [inlined] [3] optimize!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, ::Type{Optim.BFGS}; opt_iters::Int64, f_tol::Float64, g_tol::Float64, scf_iters::Int64, scf_tol::Float64, scf_method::Symbol, update_mixing_coefficients::Bool, linesearch::HagerZhang{Float64, Base.RefValue{Bool}}, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{ω::Float64}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:73 [4] optimize! (repeats 2 times) @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:12 [inlined] [5] #optimize!#47 @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:98 [inlined] [6] atom_calc(nucleus::PointCharge{Int64}, grid_type::Symbol, rₘₐₓ::Float64, grid_kwargs::@NamedTuple{intervals::Int64, k::Int64}, Δ::Float64, δ::Float64; config_transform::typeof(identity), kwargs::@Kwargs{ω::Float64}) @ Main ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:136 [7] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:154 [inlined] [8] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [9] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:146 [inlined] [10] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [11] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:142 [inlined] [12] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [13] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:142 [inlined] [14] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [15] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:141 [16] include(fname::String) @ Main ./sysimg.jl:38 [17] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:73 [inlined] [18] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [19] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:70 [20] include(fname::String) @ Main ./sysimg.jl:38 [21] top-level scope @ none:6 [22] eval @ ./boot.jl:430 [inlined] [23] exec_options(opts::Base.JLOptions) @ Base ./client.jl:296 [24] _start() @ Base ./client.jl:531 ┌ Info: HF accuracy check for │ nucleus = Z = 2 [helium] └ R = BSpline{Float64} basis with typename(ArbitraryKnotSet)(Float64) of order k = 4 (cubic) on 0.0 .. 10.0 (18 intervals), restricted to basis functions 2..20 ⊂ 1..21 Iteration |g| Energy ⟨T̂⟩ ⟨V̂⟩ ⟨V̂⟩/⟨T̂⟩ ⟨V̂⟩/⟨T̂⟩ + 2 Flags bsplines: Error During Test at /home/pkgeval/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:146 Got exception outside of a @test MethodError: no method matching format(::FormatExpr, ::Float64, ::Float64) The function `format` exists, but no method is defined for this combination of argument types. Closest candidates are: format(!Matched::Union{AbstractString, Format.FormatExpr}, ::Any...) @ Format ~/.julia/packages/Format/0LfJN/src/formatexpr.jl:163 format(!Matched::SolverTraces.TraceColumn, !Matched::Integer) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/SolverTraces.jl:20 format(!Matched::SolverTraces.SolverTrace) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:67 ... Stacktrace: [1] format(c::AtomicStructure.SCF.EnergyColumn{Float64}, i::Int64) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/SolverTraces.jl:20 [2] (::SolverTraces.var"#7#8"{SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}})(column::AtomicStructure.SCF.EnergyColumn{Float64}) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:68 [3] map (repeats 3 times) @ ./tuple.jl:358 [inlined] [4] format(s::SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:67 [5] #next!#11 @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:93 [inlined] [6] next! @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:85 [inlined] [7] next! @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:98 [inlined] [8] (::AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}})(opt_state::Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Matrix{Float64}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, BandedMatrices.BandedLU{Float64, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Vector{Float64}}}}}}}}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:55 [9] update!(tr::Vector{Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Matrix{Float64}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, BandedMatrices.BandedLU{Float64, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Vector{Float64}}}}}}}}}, iteration::Int64, f_x::Float64, grnorm::Float64, dt::Dict{Any, Any}, store_trace::Bool, show_trace::Bool, show_every::Int64, callback::AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}, trace_simplex::Bool) @ Optim ~/.julia/packages/Optim/HvjCd/src/utilities/update.jl:25 [10] update! @ ~/.julia/packages/Optim/HvjCd/src/utilities/update.jl:11 [inlined] [11] trace!(tr::Vector{Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Matrix{Float64}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, BandedMatrices.BandedLU{Float64, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Vector{Float64}}}}}}}}}, d::NLSolversBase.OnceDifferentiable{Float64, Matrix{Float64}, Matrix{Float64}}, state::Optim.BFGSState{Matrix{Float64}, Matrix{Float64}, Float64, Matrix{Float64}}, iteration::Int64, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Matrix{Float64}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, BandedMatrices.BandedLU{Float64, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Vector{Float64}}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}, curr_time::Float64) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/solvers/first_order/bfgs.jl:191 [12] optimize(d::NLSolversBase.OnceDifferentiable{Float64, Matrix{Float64}, Matrix{Float64}}, initial_x::Matrix{Float64}, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Matrix{Float64}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, BandedMatrices.BandedLU{Float64, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Vector{Float64}}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}, state::Optim.BFGSState{Matrix{Float64}, Matrix{Float64}, Float64, Matrix{Float64}}) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/optimize.jl:50 [13] optimize @ ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/optimize.jl:36 [inlined] [14] optimize(f::AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, 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BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, 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SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, 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LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, BandedMatrices.BandedLU{Float64, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Vector{Float64}}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}; inplace::Bool, autodiff::Symbol) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/interface.jl:156 [15] optimize(f::AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, BandedMatrices.BandedLU{Float64, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Vector{Float64}}}}}, g::Function, initial_x::Matrix{Float64}, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Matrix{Float64}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, BandedMatrices.BandedLU{Float64, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Vector{Float64}}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/interface.jl:151 [16] optimize!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, ::Type{Optim.BFGS}; opt_iters::Int64, f_tol::Float64, g_tol::Float64, scf_iters::Int64, scf_tol::Float64, scf_method::Symbol, update_mixing_coefficients::Bool, linesearch::HagerZhang{Float64, Base.RefValue{Bool}}, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{ω::Float64}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:83 [17] optimize! (repeats 2 times) @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:12 [inlined] [18] #optimize!#47 @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:98 [inlined] [19] atom_calc(nucleus::PointCharge{Int64}, grid_type::Symbol, rₘₐₓ::Float64, grid_kwargs::@NamedTuple{k::Int64, m::Int64}, Δ::Float64, δ::Float64; config_transform::typeof(identity), kwargs::@Kwargs{ω::Float64, scf_iters::Int64}) @ Main ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:136 [20] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:154 [inlined] [21] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [22] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:146 [inlined] [23] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [24] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:142 [inlined] [25] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [26] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:142 [inlined] [27] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [28] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:141 [29] include(fname::String) @ Main ./sysimg.jl:38 [30] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:73 [inlined] [31] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [32] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:70 [33] include(fname::String) @ Main ./sysimg.jl:38 [34] top-level scope @ none:6 [35] eval @ ./boot.jl:430 [inlined] [36] exec_options(opts::Base.JLOptions) @ Base ./client.jl:296 [37] _start() @ Base ./client.jl:531 ┌ Info: HF accuracy check for │ nucleus = Z = 2 [helium] └ R = Finite differences basis {Float64} on 0.0 .. 10.05 with 200 points spaced by Δx = 0.05 [ Info: Performing initial SCF iterations Self-Consistent-Field calculation of - Atom{Float64}(R=Finite differences basis {Float64} on 0.0 .. 10.05 with 200 points spaced by Δx = 0.05; Z = 2 [helium]; 2 e⁻ ⇒ Q = 0) with 1 SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}: 1s(-1/2) 1s(1/2) - Maximum amount of iterations: 200 fd_uniform: Error During Test at /home/pkgeval/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:146 Got exception outside of a @test MethodError: no method matching format(::Format.FormatExpr, ::Float64, ::String) The function `format` exists, but no method is defined for this combination of argument types. Closest candidates are: format(!Matched::Union{AbstractString, FormatExpr}, ::Any...) @ Formatting ~/.julia/packages/Formatting/3VxOt/src/formatexpr.jl:165 format(!Matched::T; width, precision, leftjustified, zeropadding, commas, signed, positivespace, stripzeros, parens, alternative, mixedfraction, mixedfractionsep, fractionsep, fractionwidth, tryden, suffix, autoscale, conversion) where T<:Real @ Formatting ~/.julia/packages/Formatting/3VxOt/src/cformat.jl:136 Stacktrace: [1] scf!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}; max_iter::Int64, tol::Float64, ω::Float64, monotonous_window::Int64, ωfactor::Float64, ωmax::Float64, double_counted_total_energy::Bool, update_mixing_coefficients::Bool, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{method::Symbol}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:87 [2] scf! @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:51 [inlined] [3] optimize!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, ::Type{Optim.BFGS}; opt_iters::Int64, f_tol::Float64, g_tol::Float64, scf_iters::Int64, scf_tol::Float64, scf_method::Symbol, update_mixing_coefficients::Bool, linesearch::HagerZhang{Float64, Base.RefValue{Bool}}, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{ω::Float64}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:73 [4] optimize! (repeats 2 times) @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:12 [inlined] [5] #optimize!#47 @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:98 [inlined] [6] atom_calc(nucleus::PointCharge{Int64}, grid_type::Symbol, rₘₐₓ::Float64, grid_kwargs::@NamedTuple{ρ::Float64}, Δ::Float64, δ::Float64; config_transform::typeof(relconfigurations), kwargs::@Kwargs{ω::Float64}) @ Main ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:136 [7] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:154 [inlined] [8] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [9] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:146 [inlined] [10] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [11] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:142 [inlined] [12] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [13] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:142 [inlined] [14] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [15] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:141 [16] include(fname::String) @ Main ./sysimg.jl:38 [17] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:73 [inlined] [18] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [19] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:70 [20] include(fname::String) @ Main ./sysimg.jl:38 [21] top-level scope @ none:6 [22] eval @ ./boot.jl:430 [inlined] [23] exec_options(opts::Base.JLOptions) @ Base ./client.jl:296 [24] _start() @ Base ./client.jl:531 ┌ Info: HF accuracy check for │ nucleus = Z = 2 [helium] └ R = Staggered finite differences basis {Float64} on 0.0 .. 10.024999999999999 with 200 points spaced by ρ = 0.05 [ Info: Performing initial SCF iterations Self-Consistent-Field calculation of - Atom{Float64}(R=Staggered finite differences basis {Float64} on 0.0 .. 10.024999999999999 with 200 points spaced by ρ = 0.05; Z = 2 [helium]; 2 e⁻ ⇒ Q = 0) with 1 SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}: 1s(-1/2) 1s(1/2) - Maximum amount of iterations: 200 fd_staggered: Error During Test at /home/pkgeval/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:146 Got exception outside of a @test MethodError: no method matching format(::Format.FormatExpr, ::Float64, ::String) The function `format` exists, but no method is defined for this combination of argument types. Closest candidates are: format(!Matched::Union{AbstractString, FormatExpr}, ::Any...) @ Formatting ~/.julia/packages/Formatting/3VxOt/src/formatexpr.jl:165 format(!Matched::T; width, precision, leftjustified, zeropadding, commas, signed, positivespace, stripzeros, parens, alternative, mixedfraction, mixedfractionsep, fractionsep, fractionwidth, tryden, suffix, autoscale, conversion) where T<:Real @ Formatting ~/.julia/packages/Formatting/3VxOt/src/cformat.jl:136 Stacktrace: [1] scf!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}; max_iter::Int64, tol::Float64, ω::Float64, monotonous_window::Int64, ωfactor::Float64, ωmax::Float64, double_counted_total_energy::Bool, update_mixing_coefficients::Bool, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{method::Symbol}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:87 [2] scf! @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:51 [inlined] [3] optimize!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, ::Type{Optim.BFGS}; opt_iters::Int64, f_tol::Float64, g_tol::Float64, scf_iters::Int64, scf_tol::Float64, scf_method::Symbol, update_mixing_coefficients::Bool, linesearch::HagerZhang{Float64, Base.RefValue{Bool}}, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{ω::Float64}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:73 [4] optimize! (repeats 2 times) @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:12 [inlined] [5] #optimize!#47 @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:98 [inlined] [6] atom_calc(nucleus::PointCharge{Int64}, grid_type::Symbol, rₘₐₓ::Float64, grid_kwargs::@NamedTuple{ρ::Float64}, Δ::Float64, δ::Float64; config_transform::typeof(relconfigurations), kwargs::@Kwargs{ω::Float64}) @ Main ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:136 [7] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:154 [inlined] [8] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [9] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:146 [inlined] [10] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [11] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:142 [inlined] [12] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [13] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:142 [inlined] [14] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [15] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:141 [16] include(fname::String) @ Main ./sysimg.jl:38 [17] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:73 [inlined] [18] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [19] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:70 [20] include(fname::String) @ Main ./sysimg.jl:38 [21] top-level scope @ none:6 [22] eval @ ./boot.jl:430 [inlined] [23] exec_options(opts::Base.JLOptions) @ Base ./client.jl:296 [24] _start() @ Base ./client.jl:531 ┌ Info: HF accuracy check for │ nucleus = Z = 2 [helium] └ R = Staggered finite differences basis {Float64} on 0.0 .. 10.092514926909454 with 182 points with spacing varying from 0.050027499312511485 to 0.06085924094727346 [ Info: Performing initial SCF iterations Self-Consistent-Field calculation of - Atom{Float64}(R=Staggered finite differences basis {Float64} on 0.0 .. 10.092514926909454 with 182 points with spacing varying from 0.050027499312511485 to 0.06085924094727346; Z = 2 [helium]; 2 e⁻ ⇒ Q = 0) with 1 SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}: 1s(-1/2) 1s(1/2) - Maximum amount of iterations: 200 fd_loglin: Error During Test at /home/pkgeval/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:146 Got exception outside of a @test MethodError: no method matching format(::Format.FormatExpr, ::Float64, ::String) The function `format` exists, but no method is defined for this combination of argument types. Closest candidates are: format(!Matched::Union{AbstractString, FormatExpr}, ::Any...) @ Formatting ~/.julia/packages/Formatting/3VxOt/src/formatexpr.jl:165 format(!Matched::T; width, precision, leftjustified, zeropadding, commas, signed, positivespace, stripzeros, parens, alternative, mixedfraction, mixedfractionsep, fractionsep, fractionwidth, tryden, suffix, autoscale, conversion) where T<:Real @ Formatting ~/.julia/packages/Formatting/3VxOt/src/cformat.jl:136 Stacktrace: [1] scf!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, Vector{Float64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, Vector{Float64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}; max_iter::Int64, tol::Float64, ω::Float64, monotonous_window::Int64, ωfactor::Float64, ωmax::Float64, double_counted_total_energy::Bool, update_mixing_coefficients::Bool, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{method::Symbol}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:87 [2] scf! @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:51 [inlined] [3] optimize!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, Vector{Float64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, Vector{Float64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, ::Type{Optim.BFGS}; opt_iters::Int64, f_tol::Float64, g_tol::Float64, scf_iters::Int64, scf_tol::Float64, scf_method::Symbol, update_mixing_coefficients::Bool, linesearch::HagerZhang{Float64, Base.RefValue{Bool}}, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{ω::Float64}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:73 [4] optimize! (repeats 2 times) @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:12 [inlined] [5] #optimize!#47 @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:98 [inlined] [6] atom_calc(nucleus::PointCharge{Int64}, grid_type::Symbol, rₘₐₓ::Float64, grid_kwargs::@NamedTuple{ρ::Float64}, Δ::Float64, δ::Float64; config_transform::typeof(relconfigurations), kwargs::@Kwargs{ω::Float64}) @ Main ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:136 [7] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:154 [inlined] [8] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [9] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:146 [inlined] [10] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [11] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:142 [inlined] [12] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [13] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:142 [inlined] [14] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [15] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:141 [16] include(fname::String) @ Main ./sysimg.jl:38 [17] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:73 [inlined] [18] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [19] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:70 [20] include(fname::String) @ Main ./sysimg.jl:38 [21] top-level scope @ none:6 [22] eval @ ./boot.jl:430 [inlined] [23] exec_options(opts::Base.JLOptions) @ Base ./client.jl:296 [24] _start() @ Base ./client.jl:531 ┌ Info: HF accuracy check for │ nucleus = Z = 2 [helium] └ R = Implicit finite differences basis {Float64} on 0.0 .. 10.05 with 200 points spaced by Δx = 0.05 [ Info: Performing initial SCF iterations Self-Consistent-Field calculation of - Atom{Float64}(R=Implicit finite differences basis {Float64} on 0.0 .. 10.05 with 200 points spaced by Δx = 0.05; Z = 2 [helium]; 2 e⁻ ⇒ Q = 0) with 1 SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}: 1s(-1/2) 1s(1/2) - Maximum amount of iterations: 200 implicit_fd: Error During Test at /home/pkgeval/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:146 Got exception outside of a @test MethodError: no method matching format(::Format.FormatExpr, ::Float64, ::String) The function `format` exists, but no method is defined for this combination of argument types. Closest candidates are: format(!Matched::Union{AbstractString, FormatExpr}, ::Any...) @ Formatting ~/.julia/packages/Formatting/3VxOt/src/formatexpr.jl:165 format(!Matched::T; width, precision, leftjustified, zeropadding, commas, signed, positivespace, stripzeros, parens, alternative, mixedfraction, mixedfractionsep, fractionsep, fractionwidth, tryden, suffix, autoscale, conversion) where T<:Real @ Formatting ~/.julia/packages/Formatting/3VxOt/src/cformat.jl:136 Stacktrace: [1] scf!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, ImplicitFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, ImplicitFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, ImplicitFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, ImplicitFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, ImplicitFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, ImplicitFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{ImplicitFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, ImplicitFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}; max_iter::Int64, tol::Float64, ω::Float64, monotonous_window::Int64, ωfactor::Float64, ωmax::Float64, double_counted_total_energy::Bool, update_mixing_coefficients::Bool, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{method::Symbol}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:87 [2] scf! @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:51 [inlined] [3] optimize!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, ImplicitFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, ImplicitFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, ImplicitFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, ImplicitFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, ImplicitFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, ImplicitFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{ImplicitFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, ImplicitFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, ::Type{Optim.BFGS}; opt_iters::Int64, f_tol::Float64, g_tol::Float64, scf_iters::Int64, scf_tol::Float64, scf_method::Symbol, update_mixing_coefficients::Bool, linesearch::HagerZhang{Float64, Base.RefValue{Bool}}, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{ω::Float64}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:73 [4] optimize! (repeats 2 times) @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:12 [inlined] [5] #optimize!#47 @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:98 [inlined] [6] atom_calc(nucleus::PointCharge{Int64}, grid_type::Symbol, rₘₐₓ::Float64, grid_kwargs::@NamedTuple{ρ::Float64}, Δ::Float64, δ::Float64; config_transform::typeof(relconfigurations), kwargs::@Kwargs{ω::Float64}) @ Main ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:136 [7] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:154 [inlined] [8] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [9] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:146 [inlined] [10] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [11] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:142 [inlined] [12] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [13] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:142 [inlined] [14] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [15] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:141 [16] include(fname::String) @ Main ./sysimg.jl:38 [17] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:73 [inlined] [18] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [19] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:70 [20] include(fname::String) @ Main ./sysimg.jl:38 [21] top-level scope @ none:6 [22] eval @ ./boot.jl:430 [inlined] [23] exec_options(opts::Base.JLOptions) @ Base ./client.jl:296 [24] _start() @ Base ./client.jl:531 ┌ Info: HF accuracy check for │ nucleus = Z = 2 [helium] └ R = FEDVR{Float64} basis with 9 elements on 0.0 .. 10.0, restricted to elements 1:9, basis functions 2..86 ⊂ 1..87 [ Info: Performing initial SCF iterations Self-Consistent-Field calculation of - Atom{Float64}(R=FEDVR{Float64} basis with 9 elements on 0.0 .. 10.0, restricted to elements 1:9, basis functions 2..86 ⊂ 1..87; Z = 2 [helium]; 2 e⁻ ⇒ Q = 0) with 1 SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}: 1s(-1/2) 1s(1/2) - Maximum amount of iterations: 200 fedvr: Error During Test at /home/pkgeval/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:146 Got exception outside of a @test MethodError: no method matching format(::Format.FormatExpr, ::Float64, ::String) The function `format` exists, but no method is defined for this combination of argument types. Closest candidates are: format(!Matched::Union{AbstractString, FormatExpr}, ::Any...) @ Formatting ~/.julia/packages/Formatting/3VxOt/src/formatexpr.jl:165 format(!Matched::T; width, precision, leftjustified, zeropadding, commas, signed, positivespace, stripzeros, parens, alternative, mixedfraction, mixedfractionsep, fractionsep, fractionwidth, tryden, suffix, autoscale, conversion) where T<:Real @ Formatting ~/.julia/packages/Formatting/3VxOt/src/cformat.jl:136 Stacktrace: [1] scf!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}; max_iter::Int64, tol::Float64, ω::Float64, monotonous_window::Int64, ωfactor::Float64, ωmax::Float64, double_counted_total_energy::Bool, update_mixing_coefficients::Bool, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{method::Symbol}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:87 [2] scf! @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:51 [inlined] [3] optimize!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, ::Type{Optim.BFGS}; opt_iters::Int64, f_tol::Float64, g_tol::Float64, scf_iters::Int64, scf_tol::Float64, scf_method::Symbol, update_mixing_coefficients::Bool, linesearch::HagerZhang{Float64, Base.RefValue{Bool}}, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{ω::Float64}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:73 [4] optimize! (repeats 2 times) @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:12 [inlined] [5] #optimize!#47 @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:98 [inlined] [6] atom_calc(nucleus::PointCharge{Int64}, grid_type::Symbol, rₘₐₓ::Float64, grid_kwargs::@NamedTuple{intervals::Int64, k::Int64}, Δ::Float64, δ::Float64; config_transform::typeof(relconfigurations), kwargs::@Kwargs{ω::Float64}) @ Main ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:136 [7] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:154 [inlined] [8] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [9] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:146 [inlined] [10] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [11] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:142 [inlined] [12] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [13] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:142 [inlined] [14] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [15] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:141 [16] include(fname::String) @ Main ./sysimg.jl:38 [17] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:73 [inlined] [18] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [19] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:70 [20] include(fname::String) @ Main ./sysimg.jl:38 [21] top-level scope @ none:6 [22] eval @ ./boot.jl:430 [inlined] [23] exec_options(opts::Base.JLOptions) @ Base ./client.jl:296 [24] _start() @ Base ./client.jl:531 ┌ Info: HF accuracy check for │ nucleus = Z = 2 [helium] └ R = BSpline{Float64} basis with typename(ArbitraryKnotSet)(Float64) of order k = 4 (cubic) on 0.0 .. 10.0 (18 intervals), restricted to basis functions 2..20 ⊂ 1..21 Iteration |g| Energy ⟨T̂⟩ ⟨V̂⟩ ⟨V̂⟩/⟨T̂⟩ ⟨V̂⟩/⟨T̂⟩ + 2 Flags bsplines: Error During Test at /home/pkgeval/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:146 Got exception outside of a @test MethodError: no method matching format(::FormatExpr, ::Float64, ::Float64) The function `format` exists, but no method is defined for this combination of argument types. Closest candidates are: format(!Matched::Union{AbstractString, Format.FormatExpr}, ::Any...) @ Format ~/.julia/packages/Format/0LfJN/src/formatexpr.jl:163 format(!Matched::SolverTraces.TraceColumn, !Matched::Integer) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/SolverTraces.jl:20 format(!Matched::SolverTraces.SolverTrace) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:67 ... Stacktrace: [1] format(c::AtomicStructure.SCF.EnergyColumn{Float64}, i::Int64) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/SolverTraces.jl:20 [2] (::SolverTraces.var"#7#8"{SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}})(column::AtomicStructure.SCF.EnergyColumn{Float64}) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:68 [3] map (repeats 3 times) @ ./tuple.jl:358 [inlined] [4] format(s::SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:67 [5] #next!#11 @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:93 [inlined] [6] next! @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:85 [inlined] [7] next! @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:98 [inlined] [8] (::AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}})(opt_state::Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Matrix{Float64}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, BandedMatrices.BandedLU{Float64, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Vector{Float64}}}}}}}}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:55 [9] update!(tr::Vector{Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Matrix{Float64}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, BandedMatrices.BandedLU{Float64, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Vector{Float64}}}}}}}}}, iteration::Int64, f_x::Float64, grnorm::Float64, dt::Dict{Any, Any}, store_trace::Bool, show_trace::Bool, show_every::Int64, callback::AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}, trace_simplex::Bool) @ Optim ~/.julia/packages/Optim/HvjCd/src/utilities/update.jl:25 [10] update! @ ~/.julia/packages/Optim/HvjCd/src/utilities/update.jl:11 [inlined] [11] trace!(tr::Vector{Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Matrix{Float64}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, 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SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, 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SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}, curr_time::Float64) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/solvers/first_order/bfgs.jl:191 [12] optimize(d::NLSolversBase.OnceDifferentiable{Float64, Matrix{Float64}, Matrix{Float64}}, initial_x::Matrix{Float64}, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Matrix{Float64}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, 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SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, 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SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}, state::Optim.BFGSState{Matrix{Float64}, Matrix{Float64}, Float64, Matrix{Float64}}) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/optimize.jl:50 [13] optimize @ ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/optimize.jl:36 [inlined] [14] optimize(f::AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, BandedMatrices.BandedLU{Float64, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Vector{Float64}}}}}, g::Function, initial_x::Matrix{Float64}, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Matrix{Float64}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, BandedMatrices.BandedLU{Float64, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Vector{Float64}}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}; inplace::Bool, autodiff::Symbol) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/interface.jl:156 [15] optimize(f::AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, 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Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, BandedMatrices.BandedLU{Float64, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Vector{Float64}}}}}, g::Function, initial_x::Matrix{Float64}, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Matrix{Float64}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, BandedMatrices.BandedLU{Float64, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Vector{Float64}}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/interface.jl:151 [16] optimize!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, ::Type{Optim.BFGS}; opt_iters::Int64, f_tol::Float64, g_tol::Float64, scf_iters::Int64, scf_tol::Float64, scf_method::Symbol, update_mixing_coefficients::Bool, linesearch::HagerZhang{Float64, Base.RefValue{Bool}}, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{ω::Float64}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:83 [17] optimize! (repeats 2 times) @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:12 [inlined] [18] #optimize!#47 @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:98 [inlined] [19] atom_calc(nucleus::PointCharge{Int64}, grid_type::Symbol, rₘₐₓ::Float64, grid_kwargs::@NamedTuple{k::Int64, m::Int64}, Δ::Float64, δ::Float64; config_transform::typeof(relconfigurations), kwargs::@Kwargs{ω::Float64, scf_iters::Int64}) @ Main ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:136 [20] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:154 [inlined] [21] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [22] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:146 [inlined] [23] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [24] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:142 [inlined] [25] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [26] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:142 [inlined] [27] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [28] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:141 [29] include(fname::String) @ Main ./sysimg.jl:38 [30] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:73 [inlined] [31] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [32] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:70 [33] include(fname::String) @ Main ./sysimg.jl:38 [34] top-level scope @ none:6 [35] eval @ ./boot.jl:430 [inlined] [36] exec_options(opts::Base.JLOptions) @ Base ./client.jl:296 [37] _start() @ Base ./client.jl:531 ┌ Info: HF accuracy check for │ nucleus = Z = 3 [lithium] └ R = Finite differences basis {Float64} on 0.0 .. 20.033333333333335 with 600 points spaced by Δx = 0.03333333333333333 Iteration |g| Energy ⟨T̂⟩ ⟨V̂⟩ ⟨V̂⟩/⟨T̂⟩ ⟨V̂⟩/⟨T̂⟩ + 2 Flags fd_uniform: Error During Test at /home/pkgeval/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:162 Got exception outside of a @test MethodError: no method matching format(::FormatExpr, ::Float64, ::Float64) The function `format` exists, but no method is defined for this combination of argument types. Closest candidates are: format(!Matched::Union{AbstractString, Format.FormatExpr}, ::Any...) @ Format ~/.julia/packages/Format/0LfJN/src/formatexpr.jl:163 format(!Matched::SolverTraces.TraceColumn, !Matched::Integer) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/SolverTraces.jl:20 format(!Matched::SolverTraces.SolverTrace) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:67 ... Stacktrace: [1] format(c::AtomicStructure.SCF.EnergyColumn{Float64}, i::Int64) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/SolverTraces.jl:20 [2] (::SolverTraces.var"#7#8"{SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}})(column::AtomicStructure.SCF.EnergyColumn{Float64}) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:68 [3] map (repeats 3 times) @ ./tuple.jl:358 [inlined] [4] format(s::SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:67 [5] #next!#11 @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:93 [inlined] [6] next! @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:85 [inlined] [7] next! @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:98 [inlined] [8] (::AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}})(opt_state::Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}, Nothing, Nothing}}}}}}}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:55 [9] update!(tr::Vector{Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}, Nothing, Nothing}}}}}}}}, iteration::Int64, f_x::Float64, grnorm::Float64, dt::Dict{Any, Any}, store_trace::Bool, show_trace::Bool, show_every::Int64, callback::AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}, trace_simplex::Bool) @ Optim ~/.julia/packages/Optim/HvjCd/src/utilities/update.jl:25 [10] update! @ ~/.julia/packages/Optim/HvjCd/src/utilities/update.jl:11 [inlined] [11] trace!(tr::Vector{Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}, Nothing, Nothing}}}}}}}}, d::NLSolversBase.OnceDifferentiable{Float64, Matrix{Float64}, Matrix{Float64}}, state::Optim.BFGSState{Matrix{Float64}, Matrix{Float64}, Float64, Matrix{Float64}}, iteration::Int64, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}, Nothing, Nothing}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}, curr_time::Float64) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/solvers/first_order/bfgs.jl:191 [12] optimize(d::NLSolversBase.OnceDifferentiable{Float64, Matrix{Float64}, Matrix{Float64}}, initial_x::Matrix{Float64}, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}, Nothing, Nothing}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}, state::Optim.BFGSState{Matrix{Float64}, Matrix{Float64}, Float64, Matrix{Float64}}) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/optimize.jl:50 [13] optimize @ ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/optimize.jl:36 [inlined] [14] optimize(f::AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}, Nothing, Nothing}}}}, g::Function, initial_x::Matrix{Float64}, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}, Nothing, Nothing}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}; inplace::Bool, autodiff::Symbol) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/interface.jl:156 [15] optimize(f::AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}, Nothing, Nothing}}}}, g::Function, initial_x::Matrix{Float64}, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}, Nothing, Nothing}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/interface.jl:151 [16] optimize!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, FiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, ::Type{Optim.BFGS}; opt_iters::Int64, f_tol::Float64, g_tol::Float64, scf_iters::Int64, scf_tol::Float64, scf_method::Symbol, update_mixing_coefficients::Bool, linesearch::HagerZhang{Float64, Base.RefValue{Bool}}, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{ω::Float64}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:83 [17] optimize! (repeats 2 times) @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:12 [inlined] [18] #optimize!#47 @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:98 [inlined] [19] atom_calc(nucleus::PointCharge{Int64}, grid_type::Symbol, rₘₐₓ::Float64, grid_kwargs::@NamedTuple{ρ::Float64}, Δ::Float64, δ::Float64; config_transform::typeof(identity), kwargs::@Kwargs{ω::Float64, update_mixing_coefficients::Bool, scf_iters::Int64}) @ Main ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:136 [20] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:170 [inlined] [21] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [22] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:162 [inlined] [23] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [24] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:162 [inlined] [25] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [26] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:141 [27] include(fname::String) @ Main ./sysimg.jl:38 [28] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:73 [inlined] [29] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [30] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:70 [31] include(fname::String) @ Main ./sysimg.jl:38 [32] top-level scope @ none:6 [33] eval @ ./boot.jl:430 [inlined] [34] exec_options(opts::Base.JLOptions) @ Base ./client.jl:296 [35] _start() @ Base ./client.jl:531 ┌ Info: HF accuracy check for │ nucleus = Z = 3 [lithium] └ R = Staggered finite differences basis {Float64} on 0.0 .. 20.01666666666667 with 600 points spaced by ρ = 0.03333333333333333 Iteration |g| Energy ⟨T̂⟩ ⟨V̂⟩ ⟨V̂⟩/⟨T̂⟩ ⟨V̂⟩/⟨T̂⟩ + 2 Flags fd_staggered: Error During Test at /home/pkgeval/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:162 Got exception outside of a @test MethodError: no method matching format(::FormatExpr, ::Float64, ::Float64) The function `format` exists, but no method is defined for this combination of argument types. Closest candidates are: format(!Matched::Union{AbstractString, Format.FormatExpr}, ::Any...) @ Format ~/.julia/packages/Format/0LfJN/src/formatexpr.jl:163 format(!Matched::SolverTraces.TraceColumn, !Matched::Integer) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/SolverTraces.jl:20 format(!Matched::SolverTraces.SolverTrace) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:67 ... Stacktrace: [1] format(c::AtomicStructure.SCF.EnergyColumn{Float64}, i::Int64) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/SolverTraces.jl:20 [2] (::SolverTraces.var"#7#8"{SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}})(column::AtomicStructure.SCF.EnergyColumn{Float64}) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:68 [3] map (repeats 3 times) @ ./tuple.jl:358 [inlined] [4] format(s::SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:67 [5] #next!#11 @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:93 [inlined] [6] next! @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:85 [inlined] [7] next! @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:98 [inlined] [8] (::AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}})(opt_state::Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}, Nothing, Nothing}}}}}}}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:55 [9] update!(tr::Vector{Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}, Nothing, Nothing}}}}}}}}, iteration::Int64, f_x::Float64, grnorm::Float64, dt::Dict{Any, Any}, store_trace::Bool, show_trace::Bool, show_every::Int64, callback::AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}, trace_simplex::Bool) @ Optim ~/.julia/packages/Optim/HvjCd/src/utilities/update.jl:25 [10] update! @ ~/.julia/packages/Optim/HvjCd/src/utilities/update.jl:11 [inlined] [11] trace!(tr::Vector{Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}, Nothing, Nothing}}}}}}}}, d::NLSolversBase.OnceDifferentiable{Float64, Matrix{Float64}, Matrix{Float64}}, state::Optim.BFGSState{Matrix{Float64}, Matrix{Float64}, Float64, Matrix{Float64}}, iteration::Int64, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}, Nothing, Nothing}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}, curr_time::Float64) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/solvers/first_order/bfgs.jl:191 [12] optimize(d::NLSolversBase.OnceDifferentiable{Float64, Matrix{Float64}, Matrix{Float64}}, initial_x::Matrix{Float64}, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}, Nothing, Nothing}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}, state::Optim.BFGSState{Matrix{Float64}, Matrix{Float64}, Float64, Matrix{Float64}}) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/optimize.jl:50 [13] optimize @ ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/optimize.jl:36 [inlined] [14] optimize(f::AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}, Nothing, Nothing}}}}, g::Function, initial_x::Matrix{Float64}, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, 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BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, 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Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}, Nothing, Nothing}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}; inplace::Bool, autodiff::Symbol) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/interface.jl:156 [15] optimize(f::AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, 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Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}, Nothing, Nothing}}}}, g::Function, initial_x::Matrix{Float64}, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}, Nothing, Nothing}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/interface.jl:151 [16] optimize!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, ::Type{Optim.BFGS}; opt_iters::Int64, f_tol::Float64, g_tol::Float64, scf_iters::Int64, scf_tol::Float64, scf_method::Symbol, update_mixing_coefficients::Bool, linesearch::HagerZhang{Float64, Base.RefValue{Bool}}, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{ω::Float64}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:83 [17] optimize! (repeats 2 times) @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:12 [inlined] [18] #optimize!#47 @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:98 [inlined] [19] atom_calc(nucleus::PointCharge{Int64}, grid_type::Symbol, rₘₐₓ::Float64, grid_kwargs::@NamedTuple{ρ::Float64}, Δ::Float64, δ::Float64; config_transform::typeof(identity), kwargs::@Kwargs{ω::Float64, update_mixing_coefficients::Bool, scf_iters::Int64}) @ Main ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:136 [20] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:170 [inlined] [21] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [22] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:162 [inlined] [23] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [24] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:162 [inlined] [25] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [26] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:141 [27] include(fname::String) @ Main ./sysimg.jl:38 [28] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:73 [inlined] [29] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [30] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:70 [31] include(fname::String) @ Main ./sysimg.jl:38 [32] top-level scope @ none:6 [33] eval @ ./boot.jl:430 [inlined] [34] exec_options(opts::Base.JLOptions) @ Base ./client.jl:296 [35] _start() @ Base ./client.jl:531 ┌ Info: HF accuracy check for │ nucleus = Z = 3 [lithium] └ R = Staggered finite differences basis {Float64} on 0.0 .. 20.072235624712437 with 755 points with spacing varying from 0.01667638880787082 to 0.03953184006476107 Iteration |g| Energy ⟨T̂⟩ ⟨V̂⟩ ⟨V̂⟩/⟨T̂⟩ ⟨V̂⟩/⟨T̂⟩ + 2 Flags fd_loglin: Error During Test at /home/pkgeval/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:162 Got exception outside of a @test MethodError: no method matching format(::FormatExpr, ::Float64, ::Float64) The function `format` exists, but no method is defined for this combination of argument types. Closest candidates are: format(!Matched::Union{AbstractString, Format.FormatExpr}, ::Any...) @ Format ~/.julia/packages/Format/0LfJN/src/formatexpr.jl:163 format(!Matched::SolverTraces.TraceColumn, !Matched::Integer) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/SolverTraces.jl:20 format(!Matched::SolverTraces.SolverTrace) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:67 ... Stacktrace: [1] format(c::AtomicStructure.SCF.EnergyColumn{Float64}, i::Int64) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/SolverTraces.jl:20 [2] (::SolverTraces.var"#7#8"{SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}})(column::AtomicStructure.SCF.EnergyColumn{Float64}) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:68 [3] map (repeats 3 times) @ ./tuple.jl:358 [inlined] [4] format(s::SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:67 [5] #next!#11 @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:93 [inlined] [6] next! @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:85 [inlined] [7] next! @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:98 [inlined] [8] (::AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, Vector{Float64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, Vector{Float64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}})(opt_state::Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, Vector{Float64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, Vector{Float64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, Vector{Float64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, Vector{Float64}}}, Nothing, Nothing}}}}}}}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:55 [9] update!(tr::Vector{Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, Vector{Float64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, Vector{Float64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, Vector{Float64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, Vector{Float64}}}, Nothing, Nothing}}}}}}}}, iteration::Int64, f_x::Float64, grnorm::Float64, dt::Dict{Any, Any}, store_trace::Bool, show_trace::Bool, show_every::Int64, callback::AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, Vector{Float64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, Vector{Float64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}, trace_simplex::Bool) @ Optim ~/.julia/packages/Optim/HvjCd/src/utilities/update.jl:25 [10] update! @ ~/.julia/packages/Optim/HvjCd/src/utilities/update.jl:11 [inlined] [11] trace!(tr::Vector{Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, Vector{Float64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, Vector{Float64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, Vector{Float64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, Vector{Float64}}}, Nothing, Nothing}}}}}}}}, d::NLSolversBase.OnceDifferentiable{Float64, Matrix{Float64}, Matrix{Float64}}, state::Optim.BFGSState{Matrix{Float64}, Matrix{Float64}, Float64, Matrix{Float64}}, iteration::Int64, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, Vector{Float64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, Vector{Float64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, Vector{Float64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, Vector{Float64}}}, Nothing, Nothing}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, Vector{Float64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, Vector{Float64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}, curr_time::Float64) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/solvers/first_order/bfgs.jl:191 [12] optimize(d::NLSolversBase.OnceDifferentiable{Float64, Matrix{Float64}, Matrix{Float64}}, initial_x::Matrix{Float64}, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, Vector{Float64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, Vector{Float64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, Vector{Float64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, Vector{Float64}}}, Nothing, Nothing}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, Vector{Float64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, Vector{Float64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}, state::Optim.BFGSState{Matrix{Float64}, Matrix{Float64}, Float64, Matrix{Float64}}) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/optimize.jl:50 [13] optimize @ ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/optimize.jl:36 [inlined] [14] optimize(f::AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, Vector{Float64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, Vector{Float64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, Vector{Float64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, Vector{Float64}}}, Nothing, Nothing}}}}, g::Function, initial_x::Matrix{Float64}, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, Vector{Float64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, Vector{Float64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, Vector{Float64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, Vector{Float64}}}, Nothing, Nothing}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, Vector{Float64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, Vector{Float64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}; inplace::Bool, autodiff::Symbol) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/interface.jl:156 [15] optimize(f::AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, Vector{Float64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, Vector{Float64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, Vector{Float64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, Vector{Float64}}}, Nothing, Nothing}}}}, g::Function, initial_x::Matrix{Float64}, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, Vector{Float64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, Vector{Float64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, Vector{Float64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, Vector{Float64}}}, Nothing, Nothing}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, Vector{Float64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, Vector{Float64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/interface.jl:151 [16] optimize!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, Vector{Float64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, Vector{Float64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, Vector{Float64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, ::Type{Optim.BFGS}; opt_iters::Int64, f_tol::Float64, g_tol::Float64, scf_iters::Int64, scf_tol::Float64, scf_method::Symbol, update_mixing_coefficients::Bool, linesearch::HagerZhang{Float64, Base.RefValue{Bool}}, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{ω::Float64}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:83 [17] optimize! (repeats 2 times) @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:12 [inlined] [18] #optimize!#47 @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:98 [inlined] [19] atom_calc(nucleus::PointCharge{Int64}, grid_type::Symbol, rₘₐₓ::Float64, grid_kwargs::@NamedTuple{ρ::Float64}, Δ::Float64, δ::Float64; config_transform::typeof(identity), kwargs::@Kwargs{ω::Float64, update_mixing_coefficients::Bool, scf_iters::Int64}) @ Main ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:136 [20] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:170 [inlined] [21] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [22] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:162 [inlined] [23] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [24] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:162 [inlined] [25] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [26] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:141 [27] include(fname::String) @ Main ./sysimg.jl:38 [28] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:73 [inlined] [29] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [30] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:70 [31] include(fname::String) @ Main ./sysimg.jl:38 [32] top-level scope @ none:6 [33] eval @ ./boot.jl:430 [inlined] [34] exec_options(opts::Base.JLOptions) @ Base ./client.jl:296 [35] _start() @ Base ./client.jl:531 ┌ Info: HF accuracy check for │ nucleus = Z = 3 [lithium] └ R = FEDVR{Float64} basis with 9 elements on 0.0 .. 20.0, restricted to elements 1:9, basis functions 2..86 ⊂ 1..87 Iteration |g| Energy ⟨T̂⟩ ⟨V̂⟩ ⟨V̂⟩/⟨T̂⟩ ⟨V̂⟩/⟨T̂⟩ + 2 Flags fedvr: Error During Test at /home/pkgeval/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:162 Got exception outside of a @test MethodError: no method matching format(::FormatExpr, ::Float64, ::Float64) The function `format` exists, but no method is defined for this combination of argument types. Closest candidates are: format(!Matched::Union{AbstractString, Format.FormatExpr}, ::Any...) @ Format ~/.julia/packages/Format/0LfJN/src/formatexpr.jl:163 format(!Matched::SolverTraces.TraceColumn, !Matched::Integer) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/SolverTraces.jl:20 format(!Matched::SolverTraces.SolverTrace) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:67 ... Stacktrace: [1] format(c::AtomicStructure.SCF.EnergyColumn{Float64}, i::Int64) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/SolverTraces.jl:20 [2] (::SolverTraces.var"#7#8"{SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}})(column::AtomicStructure.SCF.EnergyColumn{Float64}) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:68 [3] map (repeats 3 times) @ ./tuple.jl:358 [inlined] [4] format(s::SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:67 [5] #next!#11 @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:93 [inlined] [6] next! @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:85 [inlined] [7] next! @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:98 [inlined] [8] (::AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}})(opt_state::Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}}}}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:55 [9] update!(tr::Vector{Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}}}}}, iteration::Int64, f_x::Float64, grnorm::Float64, dt::Dict{Any, Any}, store_trace::Bool, show_trace::Bool, show_every::Int64, callback::AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}, trace_simplex::Bool) @ Optim ~/.julia/packages/Optim/HvjCd/src/utilities/update.jl:25 [10] update! @ ~/.julia/packages/Optim/HvjCd/src/utilities/update.jl:11 [inlined] [11] trace!(tr::Vector{Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}}}}}, d::NLSolversBase.OnceDifferentiable{Float64, Matrix{Float64}, Matrix{Float64}}, state::Optim.BFGSState{Matrix{Float64}, Matrix{Float64}, Float64, Matrix{Float64}}, iteration::Int64, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}, curr_time::Float64) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/solvers/first_order/bfgs.jl:191 [12] optimize(d::NLSolversBase.OnceDifferentiable{Float64, Matrix{Float64}, Matrix{Float64}}, initial_x::Matrix{Float64}, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}, state::Optim.BFGSState{Matrix{Float64}, Matrix{Float64}, Float64, Matrix{Float64}}) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/optimize.jl:50 [13] optimize @ ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/optimize.jl:36 [inlined] [14] optimize(f::AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}, g::Function, initial_x::Matrix{Float64}, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}; inplace::Bool, autodiff::Symbol) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/interface.jl:156 [15] optimize(f::AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}, g::Function, initial_x::Matrix{Float64}, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/interface.jl:151 [16] optimize!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, ::Type{Optim.BFGS}; opt_iters::Int64, f_tol::Float64, g_tol::Float64, scf_iters::Int64, scf_tol::Float64, scf_method::Symbol, update_mixing_coefficients::Bool, linesearch::HagerZhang{Float64, Base.RefValue{Bool}}, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{ω::Float64}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:83 [17] optimize! (repeats 2 times) @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:12 [inlined] [18] #optimize!#47 @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:98 [inlined] [19] atom_calc(nucleus::PointCharge{Int64}, grid_type::Symbol, rₘₐₓ::Float64, grid_kwargs::@NamedTuple{intervals::Int64, k::Int64}, Δ::Float64, δ::Float64; config_transform::typeof(identity), kwargs::@Kwargs{ω::Float64, update_mixing_coefficients::Bool, scf_iters::Int64}) @ Main ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:136 [20] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:170 [inlined] [21] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [22] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:162 [inlined] [23] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [24] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:162 [inlined] [25] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [26] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:141 [27] include(fname::String) @ Main ./sysimg.jl:38 [28] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:73 [inlined] [29] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [30] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:70 [31] include(fname::String) @ Main ./sysimg.jl:38 [32] top-level scope @ none:6 [33] eval @ ./boot.jl:430 [inlined] [34] exec_options(opts::Base.JLOptions) @ Base ./client.jl:296 [35] _start() @ Base ./client.jl:531 ┌ Info: HF accuracy check for │ nucleus = Z = 3 [lithium] └ R = BSpline{Float64} basis with typename(ArbitraryKnotSet)(Float64) of order k = 4 (cubic) on 0.0 .. 20.0 (23 intervals), restricted to basis functions 2..25 ⊂ 1..26 Iteration |g| Energy ⟨T̂⟩ ⟨V̂⟩ ⟨V̂⟩/⟨T̂⟩ ⟨V̂⟩/⟨T̂⟩ + 2 Flags bsplines: Error During Test at /home/pkgeval/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:162 Got exception outside of a @test MethodError: no method matching format(::FormatExpr, ::Float64, ::Float64) The function `format` exists, but no method is defined for this combination of argument types. Closest candidates are: format(!Matched::Union{AbstractString, Format.FormatExpr}, ::Any...) @ Format ~/.julia/packages/Format/0LfJN/src/formatexpr.jl:163 format(!Matched::SolverTraces.TraceColumn, !Matched::Integer) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/SolverTraces.jl:20 format(!Matched::SolverTraces.SolverTrace) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:67 ... Stacktrace: [1] format(c::AtomicStructure.SCF.EnergyColumn{Float64}, i::Int64) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/SolverTraces.jl:20 [2] (::SolverTraces.var"#7#8"{SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}})(column::AtomicStructure.SCF.EnergyColumn{Float64}) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:68 [3] map (repeats 3 times) @ ./tuple.jl:358 [inlined] [4] format(s::SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:67 [5] #next!#11 @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:93 [inlined] [6] next! @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:85 [inlined] [7] next! @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:98 [inlined] [8] (::AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}})(opt_state::Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Matrix{Float64}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, BandedMatrices.BandedLU{Float64, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Vector{Float64}}}}}}}}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:55 [9] update!(tr::Vector{Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Matrix{Float64}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, 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dt::Dict{Any, Any}, store_trace::Bool, show_trace::Bool, show_every::Int64, callback::AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, 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~/.julia/packages/Optim/HvjCd/src/utilities/update.jl:25 [10] update! @ ~/.julia/packages/Optim/HvjCd/src/utilities/update.jl:11 [inlined] [11] trace!(tr::Vector{Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Matrix{Float64}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, 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BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, 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IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, BandedMatrices.BandedLU{Float64, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Vector{Float64}}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}, curr_time::Float64) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/solvers/first_order/bfgs.jl:191 [12] optimize(d::NLSolversBase.OnceDifferentiable{Float64, Matrix{Float64}, Matrix{Float64}}, initial_x::Matrix{Float64}, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Matrix{Float64}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, BandedMatrices.BandedLU{Float64, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Vector{Float64}}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}, state::Optim.BFGSState{Matrix{Float64}, Matrix{Float64}, Float64, Matrix{Float64}}) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/optimize.jl:50 [13] optimize @ ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/optimize.jl:36 [inlined] [14] optimize(f::AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, 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SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, 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EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, 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Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}; inplace::Bool, autodiff::Symbol) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/interface.jl:156 [15] optimize(f::AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, 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Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, BandedMatrices.BandedLU{Float64, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Vector{Float64}}}}}, g::Function, initial_x::Matrix{Float64}, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Matrix{Float64}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, BandedMatrices.BandedLU{Float64, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Vector{Float64}}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/interface.jl:151 [16] optimize!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, BSpline{Float64, Float64, ArbitraryKnotSet{4, 4, 4, Float64, Vector{Float64}}, Vector{Float64}, Vector{Float64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Matrix{Float64}, Base.OneTo{Int64}}}, ::Type{Optim.BFGS}; opt_iters::Int64, f_tol::Float64, g_tol::Float64, scf_iters::Int64, scf_tol::Float64, scf_method::Symbol, update_mixing_coefficients::Bool, linesearch::HagerZhang{Float64, Base.RefValue{Bool}}, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{ω::Float64}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:83 [17] optimize! (repeats 2 times) @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:12 [inlined] [18] #optimize!#47 @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:98 [inlined] [19] atom_calc(nucleus::PointCharge{Int64}, grid_type::Symbol, rₘₐₓ::Float64, grid_kwargs::@NamedTuple{intervals::Int64, k::Int64, m::Int64}, Δ::Float64, δ::Float64; config_transform::typeof(identity), kwargs::@Kwargs{ω::Float64, update_mixing_coefficients::Bool, scf_iters::Int64}) @ Main ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:136 [20] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:170 [inlined] [21] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [22] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:162 [inlined] [23] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [24] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:162 [inlined] [25] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [26] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:141 [27] include(fname::String) @ Main ./sysimg.jl:38 [28] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:73 [inlined] [29] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [30] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:70 [31] include(fname::String) @ Main ./sysimg.jl:38 [32] top-level scope @ none:6 [33] eval @ ./boot.jl:430 [inlined] [34] exec_options(opts::Base.JLOptions) @ Base ./client.jl:296 [35] _start() @ Base ./client.jl:531 ┌ Info: HF accuracy check for │ nucleus = Z = 4 [beryllium] └ R = FEDVR{Float64} basis with 7 elements on 0.0 .. 15.0, restricted to elements 1:7, basis functions 2..68 ⊂ 1..69 Iteration |g| Energy ⟨T̂⟩ ⟨V̂⟩ ⟨V̂⟩/⟨T̂⟩ ⟨V̂⟩/⟨T̂⟩ + 2 Flags fedvr: Error During Test at /home/pkgeval/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:183 Got exception outside of a @test MethodError: no method matching format(::FormatExpr, ::Float64, ::Float64) The function `format` exists, but no method is defined for this combination of argument types. Closest candidates are: format(!Matched::Union{AbstractString, Format.FormatExpr}, ::Any...) @ Format ~/.julia/packages/Format/0LfJN/src/formatexpr.jl:163 format(!Matched::SolverTraces.TraceColumn, !Matched::Integer) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/SolverTraces.jl:20 format(!Matched::SolverTraces.SolverTrace) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:67 ... Stacktrace: [1] format(c::AtomicStructure.SCF.EnergyColumn{Float64}, i::Int64) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/SolverTraces.jl:20 [2] (::SolverTraces.var"#7#8"{SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}})(column::AtomicStructure.SCF.EnergyColumn{Float64}) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:68 [3] map (repeats 3 times) @ ./tuple.jl:358 [inlined] [4] format(s::SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:67 [5] #next!#11 @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:93 [inlined] [6] next! @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:85 [inlined] [7] next! @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:98 [inlined] [8] (::AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}})(opt_state::Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, MoreThuente{Float64}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}}}}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:55 [9] update!(tr::Vector{Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, MoreThuente{Float64}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}}}}}, iteration::Int64, f_x::Float64, grnorm::Float64, dt::Dict{Any, Any}, store_trace::Bool, show_trace::Bool, show_every::Int64, callback::AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}, trace_simplex::Bool) @ Optim ~/.julia/packages/Optim/HvjCd/src/utilities/update.jl:25 [10] update! @ ~/.julia/packages/Optim/HvjCd/src/utilities/update.jl:11 [inlined] [11] trace!(tr::Vector{Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, MoreThuente{Float64}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}}}}}, d::NLSolversBase.OnceDifferentiable{Float64, Matrix{Float64}, Matrix{Float64}}, state::Optim.BFGSState{Matrix{Float64}, Matrix{Float64}, Float64, Matrix{Float64}}, iteration::Int64, method::Optim.BFGS{InitialStatic{Float64}, MoreThuente{Float64}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}, curr_time::Float64) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/solvers/first_order/bfgs.jl:191 [12] optimize(d::NLSolversBase.OnceDifferentiable{Float64, Matrix{Float64}, Matrix{Float64}}, initial_x::Matrix{Float64}, method::Optim.BFGS{InitialStatic{Float64}, MoreThuente{Float64}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}, state::Optim.BFGSState{Matrix{Float64}, Matrix{Float64}, Float64, Matrix{Float64}}) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/optimize.jl:50 [13] optimize @ ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/optimize.jl:36 [inlined] [14] optimize(f::AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}, g::Function, initial_x::Matrix{Float64}, method::Optim.BFGS{InitialStatic{Float64}, MoreThuente{Float64}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, 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Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}; inplace::Bool, autodiff::Symbol) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/interface.jl:156 [15] optimize(f::AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}, g::Function, initial_x::Matrix{Float64}, method::Optim.BFGS{InitialStatic{Float64}, MoreThuente{Float64}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/interface.jl:151 [16] optimize!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, ::Type{Optim.BFGS}; opt_iters::Int64, f_tol::Float64, g_tol::Float64, scf_iters::Int64, scf_tol::Float64, scf_method::Symbol, update_mixing_coefficients::Bool, linesearch::MoreThuente{Float64}, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{ω::Float64}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:83 [17] optimize! (repeats 2 times) @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:12 [inlined] [18] #optimize!#47 @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:98 [inlined] [19] atom_calc(nucleus::PointCharge{Int64}, grid_type::Symbol, rₘₐₓ::Float64, grid_kwargs::@NamedTuple{k::Int64, intervals::Int64}, Δ::Float64, δ::Float64; config_transform::typeof(identity), kwargs::@Kwargs{ω::Float64, linesearch::MoreThuente{Float64}, scf_iters::Int64}) @ Main ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:136 [20] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:187 [inlined] [21] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [22] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:183 [inlined] [23] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [24] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:183 [inlined] [25] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [26] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:141 [27] include(fname::String) @ Main ./sysimg.jl:38 [28] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:73 [inlined] [29] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [30] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:70 [31] include(fname::String) @ Main ./sysimg.jl:38 [32] top-level scope @ none:6 [33] eval @ ./boot.jl:430 [inlined] [34] exec_options(opts::Base.JLOptions) @ Base ./client.jl:296 [35] _start() @ Base ./client.jl:531 ┌ Info: HF accuracy check for │ nucleus = Z = 4 [beryllium] └ R = Staggered finite differences basis {Float64} on 0.0 .. 15.024999999999999 with 300 points spaced by ρ = 0.05 [ Info: Performing initial SCF iterations Self-Consistent-Field calculation of - Atom{Float64}(R=Staggered finite differences basis {Float64} on 0.0 .. 15.024999999999999 with 300 points spaced by ρ = 0.05; Z = 4 [beryllium]; 4 e⁻ ⇒ Q = 0) with 1 SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}: 1s₀α 1s₀β 2s₀α 2s₀β - Maximum amount of iterations: 200 fd_staggered: Error During Test at /home/pkgeval/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:183 Got exception outside of a @test MethodError: no method matching format(::Format.FormatExpr, ::Float64, ::String) The function `format` exists, but no method is defined for this combination of argument types. Closest candidates are: format(!Matched::Union{AbstractString, FormatExpr}, ::Any...) @ Formatting ~/.julia/packages/Formatting/3VxOt/src/formatexpr.jl:165 format(!Matched::T; width, precision, leftjustified, zeropadding, commas, signed, positivespace, stripzeros, parens, alternative, mixedfraction, mixedfractionsep, fractionsep, fractionwidth, tryden, suffix, autoscale, conversion) where T<:Real @ Formatting ~/.julia/packages/Formatting/3VxOt/src/cformat.jl:136 Stacktrace: [1] scf!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}; max_iter::Int64, tol::Float64, ω::Float64, monotonous_window::Int64, ωfactor::Float64, ωmax::Float64, double_counted_total_energy::Bool, update_mixing_coefficients::Bool, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{method::Symbol}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:87 [2] scf! @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:51 [inlined] [3] optimize!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.AtomicEquations{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}, Colon}, StaggeredFiniteDifferences{Float64, StepRangeLen{Float64, Base.TwicePrecision{Float64}, Base.TwicePrecision{Float64}, Int64}}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, ::Type{Optim.BFGS}; opt_iters::Int64, f_tol::Float64, g_tol::Float64, scf_iters::Int64, scf_tol::Float64, scf_method::Symbol, update_mixing_coefficients::Bool, linesearch::MoreThuente{Float64}, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{ω::Float64}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:73 [4] optimize! (repeats 2 times) @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:12 [inlined] [5] #optimize!#47 @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:98 [inlined] [6] atom_calc(nucleus::PointCharge{Int64}, grid_type::Symbol, rₘₐₓ::Float64, grid_kwargs::@NamedTuple{ρ::Float64}, Δ::Float64, δ::Float64; config_transform::typeof(identity), kwargs::@Kwargs{ω::Float64, linesearch::MoreThuente{Float64}, scf_method::Symbol}) @ Main ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:136 [7] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:187 [inlined] [8] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [9] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:183 [inlined] [10] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [11] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:183 [inlined] [12] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [13] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:141 [14] include(fname::String) @ Main ./sysimg.jl:38 [15] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:73 [inlined] [16] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [17] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:70 [18] include(fname::String) @ Main ./sysimg.jl:38 [19] top-level scope @ none:6 [20] eval @ ./boot.jl:430 [inlined] [21] exec_options(opts::Base.JLOptions) @ Base ./client.jl:296 [22] _start() @ Base ./client.jl:531 ┌ Info: HF accuracy check for │ nucleus = Z = 10 [neon] └ R = FEDVR{Float64} basis with 5 elements on 0.0 .. 10.0, restricted to elements 1:5, basis functions 2..50 ⊂ 1..51 [ Info: Performing initial SCF iterations Self-Consistent-Field calculation of - Atom{Float64}(R=FEDVR{Float64} basis with 5 elements on 0.0 .. 10.0, restricted to elements 1:5, basis functions 2..50 ⊂ 1..51; Z = 10 [neon]; 10 e⁻ ⇒ Q = 0) with 1 SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}: 1s₀α 1s₀β 2s₀α 2s₀β 2p₋₁α 2p₋₁β 2p₀α 2p₀β 2p₁α 2p₁β - Maximum amount of iterations: 200 Z = 10 [neon]: Error During Test at /home/pkgeval/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:194 Got exception outside of a @test MethodError: no method matching format(::Format.FormatExpr, ::Float64, ::String) The function `format` exists, but no method is defined for this combination of argument types. Closest candidates are: format(!Matched::Union{AbstractString, FormatExpr}, ::Any...) @ Formatting ~/.julia/packages/Formatting/3VxOt/src/formatexpr.jl:165 format(!Matched::T; width, precision, leftjustified, zeropadding, commas, signed, positivespace, stripzeros, parens, alternative, mixedfraction, mixedfractionsep, fractionsep, fractionwidth, tryden, suffix, autoscale, conversion) where T<:Real @ Formatting ~/.julia/packages/Formatting/3VxOt/src/cformat.jl:136 Stacktrace: [1] scf!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}; max_iter::Int64, tol::Float64, ω::Float64, monotonous_window::Int64, ωfactor::Float64, ωmax::Float64, double_counted_total_energy::Bool, update_mixing_coefficients::Bool, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{method::Symbol}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:87 [2] scf! @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:51 [inlined] [3] optimize!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, ::Type{Optim.BFGS}; opt_iters::Int64, f_tol::Float64, g_tol::Float64, scf_iters::Int64, scf_tol::Float64, scf_method::Symbol, update_mixing_coefficients::Bool, linesearch::HagerZhang{Float64, Base.RefValue{Bool}}, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{ω::Float64, ωmax::Float64}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:73 [4] optimize! (repeats 2 times) @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:12 [inlined] [5] #optimize!#47 @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:98 [inlined] [6] atom_calc(nucleus::PointCharge{Int64}, grid_type::Symbol, rₘₐₓ::Float64, grid_kwargs::@NamedTuple{k::Int64, intervals::Int64}, Δ::Float64, δ::Float64; config_transform::typeof(identity), kwargs::@Kwargs{ω::Float64, ωmax::Float64, scf_method::Symbol}) @ Main ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:136 [7] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:196 [inlined] [8] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [9] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:194 [inlined] [10] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [11] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:194 [inlined] [12] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [13] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:141 [14] include(fname::String) @ Main ./sysimg.jl:38 [15] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:73 [inlined] [16] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [17] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:70 [18] include(fname::String) @ Main ./sysimg.jl:38 [19] top-level scope @ none:6 [20] eval @ ./boot.jl:430 [inlined] [21] exec_options(opts::Base.JLOptions) @ Base ./client.jl:296 [22] _start() @ Base ./client.jl:531 ┌ Info: HF accuracy check for │ nucleus = │ Effective core potential for Ne ([He]ᶜ 2s² 2p⁶), Z = 10 │ Long-range Q = 8, ℓ ∈ 0:3 │ Data from "A. Nicklass, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 102, 8942 (1995)." │ ℓ k n β B │ ────────────────────────────── │ s 1 2 32.0299 112.528 │ ⋮ ⋮ ⋮ ⋮ ⋮ │ ────────────────────────────── │ 5 rows omitted │ └ R = FEDVR{Float64} basis with 5 elements on 0.0 .. 10.0, restricted to elements 1:5, basis functions 2..50 ⊂ 1..51 [ Info: Performing initial SCF iterations Self-Consistent-Field calculation of - Atom{Float64}(R=FEDVR{Float64} basis with 5 elements on 0.0 .. 10.0, restricted to elements 1:5, basis functions 2..50 ⊂ 1..51; Effective core potential for Ne ([He]ᶜ 2s² 2p⁶), Z = 10; 10 e⁻ ⇒ Q = 0) with 1 SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}: [He]ᶜ 2s₀α 2s₀β 2p₋₁α 2p₋₁β 2p₀α 2p₀β 2p₁α 2p₁β - Maximum amount of iterations: 200 Effective core potential for Ne ([He]ᶜ 2s² 2p⁶), Z = 10: Error During Test at /home/pkgeval/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:194 Got exception outside of a @test MethodError: no method matching format(::Format.FormatExpr, ::Float64, ::String) The function `format` exists, but no method is defined for this combination of argument types. Closest candidates are: format(!Matched::Union{AbstractString, FormatExpr}, ::Any...) @ Formatting ~/.julia/packages/Formatting/3VxOt/src/formatexpr.jl:165 format(!Matched::T; width, precision, leftjustified, zeropadding, commas, signed, positivespace, stripzeros, parens, alternative, mixedfraction, mixedfractionsep, fractionsep, fractionwidth, tryden, suffix, autoscale, conversion) where T<:Real @ Formatting ~/.julia/packages/Formatting/3VxOt/src/cformat.jl:136 Stacktrace: [1] scf!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}; max_iter::Int64, tol::Float64, ω::Float64, monotonous_window::Int64, ωfactor::Float64, ωmax::Float64, double_counted_total_energy::Bool, update_mixing_coefficients::Bool, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{method::Symbol}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:87 [2] scf! @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/self_consistent_iteration.jl:51 [inlined] [3] optimize!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, ::Type{Optim.BFGS}; opt_iters::Int64, f_tol::Float64, g_tol::Float64, scf_iters::Int64, scf_tol::Float64, scf_method::Symbol, update_mixing_coefficients::Bool, linesearch::HagerZhang{Float64, Base.RefValue{Bool}}, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{ω::Float64, ωmax::Float64}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:73 [4] optimize! (repeats 2 times) @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:12 [inlined] [5] #optimize!#47 @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:98 [inlined] [6] atom_calc(nucleus::EffectiveCorePotential{Float64, false, Int64}, grid_type::Symbol, rₘₐₓ::Float64, grid_kwargs::@NamedTuple{k::Int64, intervals::Int64}, Δ::Float64, δ::Float64; config_transform::typeof(identity), kwargs::@Kwargs{ω::Float64, ωmax::Float64, scf_method::Symbol}) @ Main ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:136 [7] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:196 [inlined] [8] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [9] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:194 [inlined] [10] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [11] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:194 [inlined] [12] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [13] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:141 [14] include(fname::String) @ Main ./sysimg.jl:38 [15] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:73 [inlined] [16] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [17] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:70 [18] include(fname::String) @ Main ./sysimg.jl:38 [19] top-level scope @ none:6 [20] eval @ ./boot.jl:430 [inlined] [21] exec_options(opts::Base.JLOptions) @ Base ./client.jl:296 [22] _start() @ Base ./client.jl:531 ┌ Info: HF accuracy check for │ nucleus = Z = 18 [argon] └ R = FEDVR{Float64} basis with 34 elements on 0.0 .. 13.0, restricted to elements 1:34, basis functions 2..146 ⊂ 1..147 Iteration |g| Energy ⟨T̂⟩ ⟨V̂⟩ ⟨V̂⟩/⟨T̂⟩ ⟨V̂⟩/⟨T̂⟩ + 2 Flags Argon: Error During Test at /home/pkgeval/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:201 Got exception outside of a @test MethodError: no method matching format(::FormatExpr, ::Float64, ::Float64) The function `format` exists, but no method is defined for this combination of argument types. Closest candidates are: format(!Matched::Union{AbstractString, Format.FormatExpr}, ::Any...) @ Format ~/.julia/packages/Format/0LfJN/src/formatexpr.jl:163 format(!Matched::SolverTraces.TraceColumn, !Matched::Integer) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/SolverTraces.jl:20 format(!Matched::SolverTraces.SolverTrace) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:67 ... Stacktrace: [1] format(c::AtomicStructure.SCF.EnergyColumn{Float64}, i::Int64) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/SolverTraces.jl:20 [2] (::SolverTraces.var"#7#8"{SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}})(column::AtomicStructure.SCF.EnergyColumn{Float64}) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:68 [3] map (repeats 3 times) @ ./tuple.jl:358 [inlined] [4] format(s::SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:67 [5] #next!#11 @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:93 [inlined] [6] next! @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:85 [inlined] [7] next! @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:98 [inlined] [8] (::AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}})(opt_state::Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}}}}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:55 [9] update!(tr::Vector{Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}}}}}, iteration::Int64, f_x::Float64, grnorm::Float64, dt::Dict{Any, Any}, store_trace::Bool, show_trace::Bool, show_every::Int64, callback::AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}, trace_simplex::Bool) @ Optim ~/.julia/packages/Optim/HvjCd/src/utilities/update.jl:25 [10] update! @ ~/.julia/packages/Optim/HvjCd/src/utilities/update.jl:11 [inlined] [11] trace!(tr::Vector{Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}}}}}, d::NLSolversBase.OnceDifferentiable{Float64, Matrix{Float64}, Matrix{Float64}}, state::Optim.BFGSState{Matrix{Float64}, Matrix{Float64}, Float64, Matrix{Float64}}, iteration::Int64, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}, curr_time::Float64) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/solvers/first_order/bfgs.jl:191 [12] optimize(d::NLSolversBase.OnceDifferentiable{Float64, Matrix{Float64}, Matrix{Float64}}, initial_x::Matrix{Float64}, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}, state::Optim.BFGSState{Matrix{Float64}, Matrix{Float64}, Float64, Matrix{Float64}}) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/optimize.jl:50 [13] optimize @ ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/optimize.jl:36 [inlined] [14] optimize(f::AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}, g::Function, initial_x::Matrix{Float64}, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}; inplace::Bool, autodiff::Symbol) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/interface.jl:156 [15] optimize(f::AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}, g::Function, initial_x::Matrix{Float64}, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/interface.jl:151 [16] optimize!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, PointCharge{Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, ::Type{Optim.BFGS}; opt_iters::Int64, f_tol::Float64, g_tol::Float64, scf_iters::Int64, scf_tol::Float64, scf_method::Symbol, update_mixing_coefficients::Bool, linesearch::HagerZhang{Float64, Base.RefValue{Bool}}, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:83 [17] optimize! (repeats 2 times) @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:12 [inlined] [18] #optimize!#47 @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:98 [inlined] [19] atom_calc(nucleus::PointCharge{Int64}, grid_type::Symbol, rₘₐₓ::Float64, grid_kwargs::@NamedTuple{intervals::Int64, k::Int64, fedvr_extra::Int64}, Δ::Float64, δ::Float64; config_transform::typeof(identity), kwargs::@Kwargs{g_tol::Float64, scf_iters::Int64, opt_iters::Int64}) @ Main ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:136 [20] atom_calc @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:119 [inlined] [21] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:206 [inlined] [22] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [23] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:206 [inlined] [24] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [25] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:141 [26] include(fname::String) @ Main ./sysimg.jl:38 [27] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:73 [inlined] [28] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [29] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:70 [30] include(fname::String) @ Main ./sysimg.jl:38 [31] top-level scope @ none:6 [32] eval @ ./boot.jl:430 [inlined] [33] exec_options(opts::Base.JLOptions) @ Base ./client.jl:296 [34] _start() @ Base ./client.jl:531 ┌ Info: HF accuracy check for │ nucleus = │ Effective core potential for Xe ([Kr]ᶜ 4d¹⁰ᶜ 5s² 5p⁶), Z = 54 │ Long-range Q = 8, ℓ ∈ 0:4 │ Data from "A. Nicklass, M. Dolg, H. Stoll, H. Preuss, J. Chem. Phys. 102, 8942 (1995)." │ ℓ k n β B │ ──────────────────────────── │ s 1 2 3.8156 122.762 │ ⋮ ⋮ ⋮ ⋮ ⋮ │ ──────────────────────────── │ 8 rows omitted │ └ R = FEDVR{Float64} basis with 9 elements on 0.0 .. 7.0, restricted to elements 1:9, basis functions 2..41 ⊂ 1..42 Iteration |g| Energy ⟨T̂⟩ ⟨V̂⟩ ⟨V̂⟩/⟨T̂⟩ ⟨V̂⟩/⟨T̂⟩ + 2 Flags Effective core potential for Xe ([Kr]ᶜ 4d¹⁰ᶜ 5s² 5p⁶), Z = 54 — fedvr: Error During Test at /home/pkgeval/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:211 Got exception outside of a @test MethodError: no method matching format(::FormatExpr, ::Float64, ::Float64) The function `format` exists, but no method is defined for this combination of argument types. Closest candidates are: format(!Matched::Union{AbstractString, Format.FormatExpr}, ::Any...) @ Format ~/.julia/packages/Format/0LfJN/src/formatexpr.jl:163 format(!Matched::SolverTraces.TraceColumn, !Matched::Integer) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/SolverTraces.jl:20 format(!Matched::SolverTraces.SolverTrace) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:67 ... Stacktrace: [1] format(c::AtomicStructure.SCF.EnergyColumn{Float64}, i::Int64) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/SolverTraces.jl:20 [2] (::SolverTraces.var"#7#8"{SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}})(column::AtomicStructure.SCF.EnergyColumn{Float64}) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:68 [3] map (repeats 3 times) @ ./tuple.jl:358 [inlined] [4] format(s::SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:67 [5] #next!#11 @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:93 [inlined] [6] next! @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:85 [inlined] [7] next! @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:98 [inlined] [8] (::AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}})(opt_state::Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}}}}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:55 [9] update!(tr::Vector{Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}}}}}, iteration::Int64, f_x::Float64, grnorm::Float64, dt::Dict{Any, Any}, store_trace::Bool, show_trace::Bool, show_every::Int64, callback::AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}, trace_simplex::Bool) @ Optim ~/.julia/packages/Optim/HvjCd/src/utilities/update.jl:25 [10] update! @ ~/.julia/packages/Optim/HvjCd/src/utilities/update.jl:11 [inlined] [11] trace!(tr::Vector{Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}}}}}, d::NLSolversBase.OnceDifferentiable{Float64, Matrix{Float64}, Matrix{Float64}}, state::Optim.BFGSState{Matrix{Float64}, Matrix{Float64}, Float64, Matrix{Float64}}, iteration::Int64, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}, curr_time::Float64) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/solvers/first_order/bfgs.jl:191 [12] optimize(d::NLSolversBase.OnceDifferentiable{Float64, Matrix{Float64}, Matrix{Float64}}, initial_x::Matrix{Float64}, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}, state::Optim.BFGSState{Matrix{Float64}, Matrix{Float64}, Float64, Matrix{Float64}}) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/optimize.jl:50 [13] optimize @ ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/optimize.jl:36 [inlined] [14] optimize(f::AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}, g::Function, initial_x::Matrix{Float64}, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}; inplace::Bool, autodiff::Symbol) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/interface.jl:156 [15] optimize(f::AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}, g::Function, initial_x::Matrix{Float64}, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}}) @ Optim ~/.julia/packages/Optim/HvjCd/src/multivariate/optimize/interface.jl:151 [16] optimize!(fun!::AtomicStructure.SCF.var"#48#49", fock::Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinConfiguration{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}}, Vector{Float64}, EffectiveCorePotential{Float64, false, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{Orbital{Int64}, Tuple{Int64, Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, ::Type{Optim.BFGS}; opt_iters::Int64, f_tol::Float64, g_tol::Float64, scf_iters::Int64, scf_tol::Float64, scf_method::Symbol, update_mixing_coefficients::Bool, linesearch::HagerZhang{Float64, Base.RefValue{Bool}}, verbosity::Int64, num_printouts::Int64, kwargs::@Kwargs{ω::Float64, ωmax::Float64}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:83 [17] optimize! (repeats 2 times) @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:12 [inlined] [18] #optimize!#47 @ ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:98 [inlined] [19] atom_calc(nucleus::EffectiveCorePotential{Float64, false, Int64}, grid_type::Symbol, rₘₐₓ::Float64, grid_kwargs::@NamedTuple{intervals::Int64, k::Int64}, Δ::Float64, δ::Float64; config_transform::typeof(identity), kwargs::@Kwargs{ω::Float64, ωmax::Float64, scf_iters::Int64}) @ Main ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:136 [20] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:216 [inlined] [21] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1793 [inlined] [22] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:211 [inlined] [23] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [24] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:211 [inlined] [25] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [26] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:141 [27] include(fname::String) @ Main ./sysimg.jl:38 [28] macro expansion @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:73 [inlined] [29] macro expansion @ /opt/julia/share/julia/stdlib/v1.11/Test/src/Test.jl:1704 [inlined] [30] top-level scope @ ~/.julia/packages/AtomicStructure/DDEEr/test/runtests.jl:70 [31] include(fname::String) @ Main ./sysimg.jl:38 [32] top-level scope @ none:6 [33] eval @ ./boot.jl:430 [inlined] [34] exec_options(opts::Base.JLOptions) @ Base ./client.jl:296 [35] _start() @ Base ./client.jl:531 ┌ Info: HF accuracy check for │ nucleus = │ Relativistic effective core potential for Xe ([Ar]ᶜ 3d¹⁰ᶜ 4s² 4p⁶ 4d¹⁰ 5s² 5p⁶), Z = 54 │ Long-range Q = 26, κ₋ ∈ -1:-1:-4, κ₊ ∈ 1:3 │ Data from "K.A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys. 119, 11113 (2003)." │ ℓ j k n B β │ ──────────────────────────────── │ s 1/2 1 2 49.998 40.0052 │ ⋮ ⋮ ⋮ ⋮ ⋮ ⋮ │ ──────────────────────────────── │ 16 rows omitted │ └ R = FEDVR{Float64} basis with 9 elements on 0.0 .. 7.0, restricted to elements 1:9, basis functions 2..41 ⊂ 1..42 Iteration |g| Energy ⟨T̂⟩ ⟨V̂⟩ ⟨V̂⟩/⟨T̂⟩ ⟨V̂⟩/⟨T̂⟩ + 2 Flags Relativistic effective core potential for Xe ([Ar]ᶜ 3d¹⁰ᶜ 4s² 4p⁶ 4d¹⁰ 5s² 5p⁶), Z = 54 — fedvr: Error During Test at /home/pkgeval/.julia/packages/AtomicStructure/DDEEr/test/calculation_accuracy.jl:211 Got exception outside of a @test MethodError: no method matching format(::FormatExpr, ::Float64, ::Float64) The function `format` exists, but no method is defined for this combination of argument types. Closest candidates are: format(!Matched::Union{AbstractString, Format.FormatExpr}, ::Any...) @ Format ~/.julia/packages/Format/0LfJN/src/formatexpr.jl:163 format(!Matched::SolverTraces.TraceColumn, !Matched::Integer) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/SolverTraces.jl:20 format(!Matched::SolverTraces.SolverTrace) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:67 ... Stacktrace: [1] format(c::AtomicStructure.SCF.EnergyColumn{Float64}, i::Int64) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/SolverTraces.jl:20 [2] (::SolverTraces.var"#7#8"{SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}})(column::AtomicStructure.SCF.EnergyColumn{Float64}) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:68 [3] map (repeats 3 times) @ ./tuple.jl:358 [inlined] [4] format(s::SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}) @ SolverTraces ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:67 [5] #next!#11 @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:93 [inlined] [6] next! @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:85 [inlined] [7] next! @ ~/.julia/packages/SolverTraces/u3A4o/src/solver_trace.jl:98 [inlined] [8] (::AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, RelativisticEffectiveCorePotential{Float64, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, RelativisticEffectiveCorePotential{Float64, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, RelativisticEffectiveCorePotential{Float64, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}})(opt_state::Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, RelativisticEffectiveCorePotential{Float64, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, RelativisticEffectiveCorePotential{Float64, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, RelativisticEffectiveCorePotential{Float64, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}}}}) @ AtomicStructure.SCF ~/.julia/packages/AtomicStructure/DDEEr/src/SCF/optim.jl:55 [9] update!(tr::Vector{Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, RelativisticEffectiveCorePotential{Float64, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, RelativisticEffectiveCorePotential{Float64, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, RelativisticEffectiveCorePotential{Float64, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}}}}}, iteration::Int64, f_x::Float64, grnorm::Float64, dt::Dict{Any, Any}, store_trace::Bool, show_trace::Bool, show_every::Int64, callback::AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, RelativisticEffectiveCorePotential{Float64, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, RelativisticEffectiveCorePotential{Float64, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, RelativisticEffectiveCorePotential{Float64, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, AtomicStructure.SCF.VirialColumn{Float64}, Tuple{AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}}, SolverTraces.Tolerance{Float64}, SolverTraces.SolverTrace{Nothing, Tuple{SolverTraces.CurrentStep, SolverTraces.Tolerance{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.EnergyColumn{Float64}, AtomicStructure.SCF.VirialColumn{Float64}, AtomicStructure.SCF.FlagsColumn}, Tuple{}, Base.PipeEndpoint}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SparseArrays.SparseMatrixCSC{Float64, Int64}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}}, trace_simplex::Bool) @ Optim ~/.julia/packages/Optim/HvjCd/src/utilities/update.jl:25 [10] update! @ ~/.julia/packages/Optim/HvjCd/src/utilities/update.jl:11 [inlined] [11] trace!(tr::Vector{Optim.OptimizationState{Float64, Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, RelativisticEffectiveCorePotential{Float64, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, RelativisticEffectiveCorePotential{Float64, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, RelativisticEffectiveCorePotential{Float64, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}}}}}, d::NLSolversBase.OnceDifferentiable{Float64, Matrix{Float64}, Matrix{Float64}}, state::Optim.BFGSState{Matrix{Float64}, Matrix{Float64}, Float64, Matrix{Float64}}, iteration::Int64, method::Optim.BFGS{InitialStatic{Float64}, HagerZhang{Float64, Base.RefValue{Bool}}, Nothing, Nothing, AtomicStructure.SCF.SphereStiefelCombo{Optim.PowerManifold, AtomicStructure.SCF.MetricStiefel_SVD{Diagonal{Float64, Vector{Float64}}}, Matrix{Float64}, AtomicStructure.SCF.FockProblem{Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, RelativisticEffectiveCorePotential{Float64, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, RelativisticEffectiveCorePotential{Float64, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, RelativisticEffectiveCorePotential{Float64, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, EnergyExpressions.OrbitalEquation{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SparseArrays.SparseMatrixCSC{LinearCombinationEquation, Int64}}, AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}}}}, BandedMatrices.BandedMatrix{Float64, Fill{Float64, 2, Tuple{Base.OneTo{Int64}, Base.OneTo{Int64}}}, Base.OneTo{Int64}}}, SubArray{Float64, 2, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Base.Slice{Base.OneTo{Int64}}}, true}, SubArray{Float64, 1, Vector{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}}, true}, SparseArrays.SparseMatrixCSC{Float64, Int64}, Vector{AtomicStructure.SCF.KrylovWrapper{Float64, LinearOperator{AtomicStructure.OrbitalHamiltonian{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Float64, AtomicStructure.Projector{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Applied{LazyArrays.MulStyle, typeof(*), Tuple{QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}, SubArray{Float64, 1, Matrix{Float64}, Tuple{Base.Slice{Base.OneTo{Int64}}, Int64}, true}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, Colon}, QuasiArrays.SubQuasiArray{Float64, 2, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, Tuple{Inclusion{Float64, IntervalSets.ClosedInterval{Float64}}, UnitRange{Int64}}, false}}, Nothing, Nothing}}}}}}, options::Optim.Options{Float64, AtomicStructure.SCF.var"#42#45"{Bool, AtomicStructure.SCF.var"#48#49", Fock{Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, RelativisticEffectiveCorePotential{Float64, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, AtomicStructure.AtomicEquations{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, Atom{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vcat), Tuple{Int64, Fill{Int64, 1, Tuple{Base.OneTo{Int64}}}}}}, SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}, SpinConfiguration{SpinOrbital{RelativisticOrbital{Int64}, Tuple{Half{Int64}}}}, Vector{Float64}, RelativisticEffectiveCorePotential{Float64, Int64}, Diagonal{Float64, Ones{Float64, 1, Tuple{Base.OneTo{Int64}}}}, UniformScaling{Bool}}, Vector{AtomicStructure.AtomicOrbitalEquation{Float64, FEDVR{Float64, Float64, ApplyArray{Int64, 1, typeof(vca PkgEval terminated after 1390.6s: test log exceeded the size limit