Package evaluation of ElemCo on Julia 1.10.8 (92f03a4775*) started at 2025-02-25T14:19:44.527 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 5.13s ################################################################################ # Installation # Installing ElemCo... Resolving package versions... Updating `~/.julia/environments/v1.10/Project.toml` [094d408e] + ElemCo v0.13.1 Updating `~/.julia/environments/v1.10/Manifest.toml` [7d9f7c33] + Accessors v0.1.41 [79e6a3ab] + Adapt v4.2.0 [dce04be8] + ArgCheck v2.4.0 [4fba245c] + ArrayInterface v7.18.0 [4c555306] + ArrayLayouts v1.11.1 ⌅ [a963bdd2] + AtomsBase v0.3.5 [198e06fe] + BangBang v0.4.3 [9718e550] + Baselet v0.1.1 [c3b6d118] + BitIntegers v0.3.2 [8e7c35d0] + BlockArrays v1.4.0 [d360d2e6] + ChainRulesCore v1.25.1 [f70d9fcc] + CommonWorldInvalidations v1.0.0 [34da2185] + Compat v4.16.0 [a33af91c] + CompositionsBase v0.1.2 [187b0558] + ConstructionBase v1.5.8 [9a962f9c] + DataAPI v1.16.0 [e2d170a0] + DataValueInterfaces v1.0.0 [244e2a9f] + DefineSingletons v0.1.2 [85a47980] + Dictionaries v0.4.4 [ffbed154] + DocStringExtensions v0.9.3 [094d408e] + ElemCo v0.13.1 [da5c29d0] + EllipsisNotation v1.8.0 [e2ba6199] + ExprTools v0.1.10 [e189563c] + ExternalDocstrings v0.1.1 [5789e2e9] + FileIO v1.16.6 [1a297f60] + FillArrays v1.13.0 [41a02a25] + Folds v0.2.10 [d9f16b24] + Functors v0.5.2 [f0d1745a] + HalfIntegers v1.6.0 ⌅ [9136182c] + ITensors v0.7.13 [615f187c] + IfElse v0.1.1 [313cdc1a] + Indexing v1.1.1 [22cec73e] + InitialValues v0.3.1 [842dd82b] + InlineStrings v1.4.3 [3587e190] + InverseFunctions v0.1.17 [28f27b66] + IsApprox v2.0.0 [42fd0dbc] + IterativeSolvers v0.9.4 [82899510] + IteratorInterfaceExtensions v1.0.0 [692b3bcd] + JLLWrappers v1.7.0 [8ac3fa9e] + LRUCache v1.6.1 ⌅ [33e6dc65] + MKL v0.7.0 [1914dd2f] + MacroTools v0.5.15 [128add7d] + MicroCollections v0.2.0 ⌅ [23ae76d9] + NDTensors v0.3.74 [15e1cf62] + NPZ v0.4.3 [bac558e1] + OrderedCollections v1.8.0 [65ce6f38] + PackageExtensionCompat v1.0.2 [7b2266bf] + PeriodicTable v1.2.1 [aea7be01] + PrecompileTools v1.2.1 [21216c6a] + Preferences v1.4.3 [3cdcf5f2] + RecipesBase v1.3.4 [42d2dcc6] + Referenceables v0.1.3 [ae029012] + Requires v1.3.0 [d3ce8812] + SerializedElementArrays v0.1.0 [efcf1570] + Setfield v1.1.1 [699a6c99] + SimpleTraits v0.9.4 [03a91e81] + SplitApplyCombine v1.2.3 [171d559e] + SplittablesBase v0.1.15 [aedffcd0] + Static v1.1.1 [0d7ed370] + StaticArrayInterface v1.8.0 [90137ffa] + StaticArrays v1.9.12 [1e83bf80] + StaticArraysCore v1.4.3 [5e0ebb24] + Strided v2.2.0 [4db3bf67] + StridedViews v0.3.2 [3783bdb8] + TableTraits v1.0.1 [bd369af6] + Tables v1.12.0 ⌅ [6aa20fa7] + TensorOperations v4.0.6 [24d252fe] + ThreadedScans v0.1.0 [a759f4b9] + TimerOutputs v0.5.27 [28d57a85] + Transducers v0.4.84 [9d95972d] + TupleTools v1.6.0 [1986cc42] + Unitful v1.22.0 [a7773ee8] + UnitfulAtomic v1.0.0 ⌅ [409d34a3] + VectorInterface v0.4.9 [bd1ec220] + Zeros v0.3.0 [a5390f91] + ZipFile v0.10.1 ⌅ [1d5cc7b8] + IntelOpenMP_jll v2024.2.1+0 ⌅ [856f044c] + MKL_jll v2024.2.0+0 [574b78ca] + libcint_jll v5.1.7+0 [1317d2d5] + oneTBB_jll v2022.0.0+0 [0dad84c5] + ArgTools v1.1.1 [56f22d72] + Artifacts [2a0f44e3] + Base64 [ade2ca70] + Dates [8ba89e20] + Distributed [f43a241f] + Downloads v1.6.0 [7b1f6079] + FileWatching [9fa8497b] + Future [b77e0a4c] + InteractiveUtils [4af54fe1] + LazyArtifacts [b27032c2] + LibCURL v0.6.4 [76f85450] + LibGit2 [8f399da3] + Libdl [37e2e46d] + LinearAlgebra [56ddb016] + Logging [d6f4376e] + Markdown [a63ad114] + Mmap [ca575930] + NetworkOptions v1.2.0 [44cfe95a] + Pkg v1.10.0 [de0858da] + Printf [3fa0cd96] + REPL [9a3f8284] + Random [ea8e919c] + SHA v0.7.0 [9e88b42a] + Serialization [6462fe0b] + Sockets [2f01184e] + SparseArrays v1.10.0 [fa267f1f] + TOML v1.0.3 [a4e569a6] + Tar v1.10.0 [8dfed614] + Test [cf7118a7] + UUIDs [4ec0a83e] + Unicode [e66e0078] + CompilerSupportLibraries_jll v1.1.1+0 [deac9b47] + LibCURL_jll v8.4.0+0 [e37daf67] + LibGit2_jll v1.6.4+0 [29816b5a] + LibSSH2_jll v1.11.0+1 [c8ffd9c3] + MbedTLS_jll v2.28.2+1 [14a3606d] + MozillaCACerts_jll v2023.1.10 [4536629a] + OpenBLAS_jll v0.3.23+4 [bea87d4a] + SuiteSparse_jll v7.2.1+1 [83775a58] + Zlib_jll v1.2.13+1 [8e850b90] + libblastrampoline_jll v5.11.0+0 [8e850ede] + nghttp2_jll v1.52.0+1 [3f19e933] + p7zip_jll v17.4.0+2 Info Packages marked with ⌅ have new versions available but compatibility constraints restrict them from upgrading. To see why use `status --outdated -m` Installation completed after 9.32s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompilation completed after 414.79s ################################################################################ # Testing # Testing ElemCo Status `/tmp/jl_aL5eum/Project.toml` ⌅ [a963bdd2] AtomsBase v0.3.5 [ffbed154] DocStringExtensions v0.9.3 [094d408e] ElemCo v0.13.1 ⌅ [9136182c] ITensors v0.7.13 [42fd0dbc] IterativeSolvers v0.9.4 ⌅ [33e6dc65] MKL v0.7.0 [15e1cf62] NPZ v0.4.3 [aea7be01] PrecompileTools v1.2.1 [90137ffa] StaticArrays v1.9.12 ⌅ [6aa20fa7] TensorOperations v4.0.6 [1986cc42] Unitful v1.22.0 [a7773ee8] UnitfulAtomic v1.0.0 [574b78ca] libcint_jll v5.1.7+0 [ade2ca70] Dates [37e2e46d] LinearAlgebra [a63ad114] Mmap [de0858da] Printf [8dfed614] Test Status `/tmp/jl_aL5eum/Manifest.toml` [7d9f7c33] Accessors v0.1.41 [79e6a3ab] Adapt v4.2.0 [dce04be8] ArgCheck v2.4.0 [4fba245c] ArrayInterface v7.18.0 [4c555306] ArrayLayouts v1.11.1 ⌅ [a963bdd2] AtomsBase v0.3.5 [198e06fe] BangBang v0.4.3 [9718e550] Baselet v0.1.1 [c3b6d118] BitIntegers v0.3.2 [8e7c35d0] BlockArrays v1.4.0 [d360d2e6] ChainRulesCore v1.25.1 [f70d9fcc] CommonWorldInvalidations v1.0.0 [34da2185] Compat v4.16.0 [a33af91c] CompositionsBase v0.1.2 [187b0558] ConstructionBase v1.5.8 [9a962f9c] DataAPI v1.16.0 [e2d170a0] DataValueInterfaces v1.0.0 [244e2a9f] DefineSingletons v0.1.2 [85a47980] Dictionaries v0.4.4 [ffbed154] DocStringExtensions v0.9.3 [094d408e] ElemCo v0.13.1 [da5c29d0] EllipsisNotation v1.8.0 [e2ba6199] ExprTools v0.1.10 [e189563c] ExternalDocstrings v0.1.1 [5789e2e9] FileIO v1.16.6 [1a297f60] FillArrays v1.13.0 [41a02a25] Folds v0.2.10 [d9f16b24] Functors v0.5.2 [f0d1745a] HalfIntegers v1.6.0 ⌅ [9136182c] ITensors v0.7.13 [615f187c] IfElse v0.1.1 [313cdc1a] Indexing v1.1.1 [22cec73e] InitialValues v0.3.1 [842dd82b] InlineStrings v1.4.3 [3587e190] InverseFunctions v0.1.17 [28f27b66] IsApprox v2.0.0 [42fd0dbc] IterativeSolvers v0.9.4 [82899510] IteratorInterfaceExtensions v1.0.0 [692b3bcd] JLLWrappers v1.7.0 [8ac3fa9e] LRUCache v1.6.1 ⌅ [33e6dc65] MKL v0.7.0 [1914dd2f] MacroTools v0.5.15 [128add7d] MicroCollections v0.2.0 ⌅ [23ae76d9] NDTensors v0.3.74 [15e1cf62] NPZ v0.4.3 [bac558e1] OrderedCollections v1.8.0 [65ce6f38] PackageExtensionCompat v1.0.2 [7b2266bf] PeriodicTable v1.2.1 [aea7be01] PrecompileTools v1.2.1 [21216c6a] Preferences v1.4.3 [3cdcf5f2] RecipesBase v1.3.4 [42d2dcc6] Referenceables v0.1.3 [ae029012] Requires v1.3.0 [d3ce8812] SerializedElementArrays v0.1.0 [efcf1570] Setfield v1.1.1 [699a6c99] SimpleTraits v0.9.4 [03a91e81] SplitApplyCombine v1.2.3 [171d559e] SplittablesBase v0.1.15 [aedffcd0] Static v1.1.1 [0d7ed370] StaticArrayInterface v1.8.0 [90137ffa] StaticArrays v1.9.12 [1e83bf80] StaticArraysCore v1.4.3 [5e0ebb24] Strided v2.2.0 [4db3bf67] StridedViews v0.3.2 [3783bdb8] TableTraits v1.0.1 [bd369af6] Tables v1.12.0 ⌅ [6aa20fa7] TensorOperations v4.0.6 [24d252fe] ThreadedScans v0.1.0 [a759f4b9] TimerOutputs v0.5.27 [28d57a85] Transducers v0.4.84 [9d95972d] TupleTools v1.6.0 [1986cc42] Unitful v1.22.0 [a7773ee8] UnitfulAtomic v1.0.0 ⌅ [409d34a3] VectorInterface v0.4.9 [bd1ec220] Zeros v0.3.0 [a5390f91] ZipFile v0.10.1 ⌅ [1d5cc7b8] IntelOpenMP_jll v2024.2.1+0 ⌅ [856f044c] MKL_jll v2024.2.0+0 [574b78ca] libcint_jll v5.1.7+0 [1317d2d5] oneTBB_jll v2022.0.0+0 [0dad84c5] ArgTools v1.1.1 [56f22d72] Artifacts [2a0f44e3] Base64 [ade2ca70] Dates [8ba89e20] Distributed [f43a241f] Downloads v1.6.0 [7b1f6079] FileWatching [9fa8497b] Future [b77e0a4c] InteractiveUtils [4af54fe1] LazyArtifacts [b27032c2] LibCURL v0.6.4 [76f85450] LibGit2 [8f399da3] Libdl [37e2e46d] LinearAlgebra [56ddb016] Logging [d6f4376e] Markdown [a63ad114] Mmap [ca575930] NetworkOptions v1.2.0 [44cfe95a] Pkg v1.10.0 [de0858da] Printf [3fa0cd96] REPL [9a3f8284] Random [ea8e919c] SHA v0.7.0 [9e88b42a] Serialization [6462fe0b] Sockets [2f01184e] SparseArrays v1.10.0 [fa267f1f] TOML v1.0.3 [a4e569a6] Tar v1.10.0 [8dfed614] Test [cf7118a7] UUIDs [4ec0a83e] Unicode [e66e0078] CompilerSupportLibraries_jll v1.1.1+0 [deac9b47] LibCURL_jll v8.4.0+0 [e37daf67] LibGit2_jll v1.6.4+0 [29816b5a] LibSSH2_jll v1.11.0+1 [c8ffd9c3] MbedTLS_jll v2.28.2+1 [14a3606d] MozillaCACerts_jll v2023.1.10 [4536629a] OpenBLAS_jll v0.3.23+4 [bea87d4a] SuiteSparse_jll v7.2.1+1 [83775a58] Zlib_jll v1.2.13+1 [8e850b90] libblastrampoline_jll v5.11.0+0 [8e850ede] nghttp2_jll v1.52.0+1 [3f19e933] p7zip_jll v17.4.0+2 Info Packages marked with ⌅ have new versions available but compatibility constraints restrict them from upgrading. Testing Running tests... Running quick tests ━━━━━━━━━━━━━━━ ElemCo.jl ━━━━━━━━━━━━━━━ Version: 0.13.1 Website: elem.co.il Julia version: 1.10.8 BLAS threads: 1 OpenMP threads: 1 Hostname: ElemCo-primary-Rt3OKwSn Scratch directory: /tmp Date: 2025-02-25 14:27:21 ╭──────────────────────────────╮ │ ╭─────────────╮ ├─╮ │ Electron Correlation methods │ │ │ ╰─────────────╯ │ │ ╰─┬────────────────────────────╯ │ ╰──────────────────────────────╯ ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ using ElemCo using ElemCo.ECInfos @testset "H2O Closed-Shell Test" begin epsilon = 1.e-6 EHF_test = -75.6457645933 EMP2_test = -0.287815830908 ECCSD_T_test = -0.329259440500 + EHF_test EΛCCSD_T_test = -0.326915143863 + EHF_test EDCSD_test = -0.328754956597 + EHF_test EDC_CCSDT_useT3_test = -0.330054209137 + EHF_test EDC_CCSDT_test = -0.330249143963926 + EHF_test @print_input fcidump = joinpath(@__DIR__,"files","H2O.FCIDUMP") EC = ECInfo() energies = ElemCo.ccdriver(EC, "ccsd(t)"; fcidump) @test abs(energies["HF"]-EHF_test) < epsilon @test abs(energies["MP2c"]-EMP2_test) < epsilon @test abs(energies["CCSD(T)"]-ECCSD_T_test) < epsilon energies = @cc λccsd(t) @test abs(energies["ΛCCSD(T)"]-EΛCCSD_T_test) < epsilon energies = ElemCo.ccdriver(EC, "dcsd"; fcidump) @test abs(last_energy(energies)-EDCSD_test) < epsilon @set cholesky thr = 1.e-4 @set cc ampsvdtol = 1.e-2 energies = ElemCo.ccdriver(EC, "svd-dc-ccsdt"; fcidump="") @test abs(last_energy(energies)-EDC_CCSDT_test) < epsilon @set cc calc_t3_for_decomposition = true energies = ElemCo.ccdriver(EC, "svd-dc-ccsdt"; fcidump="") @test abs(last_energy(energies)-EDC_CCSDT_useT3_test) < epsilon end ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for read fcidump: 0.09 Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.2031536932706206, -0.5078599256732315, -0.4485253331962319, -0.43515350329472097] Time for fock matrix: 2.34 HF energy: -75.645764593319 Time for HF energy: 3.02 MP2 correlation energy: -0.287815831325 MP2 total energy: -75.933580424644 SCS-MP2 total energy: -75.937115073457 Time for MP2: 1.27 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ CCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.16255537 -0.26670073 -0.00154065 6.26e-02 6.55 2 1.16168300 -0.29812131 0.00896825 8.23e-03 8.08 3 1.20928824 -0.30537247 0.00141929 3.21e-03 8.09 4 1.27692371 -0.31047271 0.00050103 4.38e-04 8.11 5 1.31117337 -0.31103337 0.00033895 7.40e-05 8.12 6 1.31787326 -0.31121226 0.00001559 3.05e-05 8.13 7 1.32295129 -0.31139067 -0.00005982 6.57e-06 8.14 8 1.32522900 -0.31146533 -0.00001698 7.74e-07 8.16 9 1.32567806 -0.31149007 -0.00000165 1.04e-07 8.18 10 1.32570513 -0.31149437 -0.00000318 1.74e-08 8.20 11 1.32572354 -0.31149586 -0.00000249 3.01e-09 8.21 12 1.32572334 -0.31149642 -0.00000182 6.62e-10 8.22 13 1.32572155 -0.31149670 -0.00000084 1.02e-10 8.23 14 1.32571740 -0.31149683 -0.00000045 1.77e-11 8.24 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.12681082 Norm of T2: 0.55644983 Time for total: 8.31 CCSD correlation energy: -0.311496830340 CCSD total energy: -75.957261423659 SCS-CCSD total energy: -76.036536157849 Time for CC: 8.31 CCSD[T] total energy: -75.975952849151 CCSD(T) correlation energy: -0.329259683660 CCSD(T) total energy: -75.975024276980 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.2031536932706206, -0.5078599256732315, -0.4485253331962319, -0.43515350329472097] Time for fock matrix: 0.00 HF energy: -75.645764593319 Time for HF energy: 0.00 MP2 correlation energy: -0.287815831325 MP2 total energy: -75.933580424644 SCS-MP2 total energy: -75.937115073457 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.16255537 -0.26670073 -0.00154065 6.26e-02 0.01 2 1.16168300 -0.29812131 0.00896825 8.23e-03 0.02 3 1.20928824 -0.30537247 0.00141929 3.21e-03 0.03 4 1.27692371 -0.31047271 0.00050103 4.38e-04 0.04 5 1.31117337 -0.31103337 0.00033895 7.40e-05 0.05 6 1.31787326 -0.31121226 0.00001559 3.05e-05 0.08 7 1.32295129 -0.31139067 -0.00005982 6.57e-06 0.09 8 1.32522900 -0.31146533 -0.00001698 7.74e-07 0.10 9 1.32567806 -0.31149007 -0.00000165 1.04e-07 0.12 10 1.32570513 -0.31149437 -0.00000318 1.74e-08 0.13 11 1.32572354 -0.31149586 -0.00000249 3.01e-09 0.14 12 1.32572334 -0.31149642 -0.00000182 6.62e-10 0.15 13 1.32572155 -0.31149670 -0.00000084 1.02e-10 0.18 14 1.32571740 -0.31149683 -0.00000045 1.77e-11 0.19 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.12681082 Norm of T2: 0.55644983 Time for total: 0.19 ΛCCSD correlation energy: -0.311496830340 ΛCCSD total energy: -75.957261423659 SCS-ΛCCSD total energy: -76.036536157849 Time for CC: 0.19 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛCCSD Lagrange multipliers ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Iter SqNorm Corr.Norm Res Time 1 1.28074025 0.29889454 2.35e-02 2.14 2 1.27646941 0.29666501 1.22e-03 2.15 3 1.27003120 0.29273097 1.69e-04 2.16 4 1.26644848 0.29037149 5.42e-05 2.17 5 1.26393596 0.28938936 1.01e-05 2.18 6 1.26317979 0.28937455 1.73e-06 2.19 7 1.26339647 0.28972379 6.72e-07 2.20 8 1.26402587 0.28999780 1.37e-07 2.21 9 1.26448218 0.29005715 1.46e-08 2.21 10 1.26457938 0.29008803 2.38e-09 2.22 11 1.26463141 0.29008322 4.71e-10 2.23 12 1.26462396 0.29008572 9.23e-11 2.24 Save singles Lagrange multipliers to file cc_multipliers_1 Save doubles Lagrange multipliers to file cc_multipliers_2 Norm of LM1: 0.09947429 Norm of LM2: 0.50470667 Time for ΛCC: 2.25 ΛCCSD[T] total energy: -75.973388123956 ΛCCSD(T) correlation energy: -0.326915085379 ΛCCSD(T) total energy: -75.972679678698 ═══════════════════════════════════════════════════════════════ Time for read fcidump: 0.08 Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.2031536932706206, -0.5078599256732315, -0.4485253331962319, -0.43515350329472097] Time for fock matrix: 0.00 HF energy: -75.645764593319 Time for HF energy: 0.00 MP2 correlation energy: -0.287815831325 MP2 total energy: -75.933580424644 SCS-MP2 total energy: -75.937115073457 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.16255537 -0.28992550 0.00163615 5.10e-02 0.01 2 1.19048716 -0.31604300 0.00879358 8.55e-03 0.03 3 1.24862470 -0.32521375 0.00250839 3.09e-03 0.04 4 1.32354103 -0.32883392 0.00124235 4.42e-04 0.05 5 1.35670995 -0.32874681 0.00056116 9.20e-05 0.07 6 1.36426627 -0.32875180 0.00011657 3.89e-05 0.08 7 1.37013891 -0.32875361 0.00004844 9.19e-06 0.09 8 1.37218651 -0.32876259 0.00000471 1.40e-06 0.10 9 1.37282000 -0.32875514 0.00000459 1.96e-07 0.11 10 1.37286379 -0.32875570 0.00000414 2.50e-08 0.13 11 1.37286512 -0.32875553 0.00000414 5.53e-09 0.14 12 1.37285887 -0.32875571 0.00000306 1.13e-09 0.15 13 1.37286273 -0.32875547 0.00000155 2.34e-10 0.17 14 1.37286921 -0.32875521 0.00000058 3.64e-11 0.18 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.13733767 Norm of T2: 0.59498535 Time for total: 0.18 DCSD correlation energy: -0.328755211211 DCSD total energy: -75.974519804531 SCS-DCSD total energy: -75.994710714195 Time for CC: 0.18 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.2031536932706206, -0.5078599256732315, -0.4485253331962319, -0.43515350329472097] Time for fock matrix: 0.00 HF energy: -75.645764593319 Time for HF energy: 0.00 MP2 correlation energy: -0.287815831325 MP2 total energy: -75.933580424644 SCS-MP2 total energy: -75.937115073457 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ CCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.16255537 -0.26670073 -0.00154065 6.26e-02 0.01 2 1.16168300 -0.29812131 0.00896825 8.23e-03 0.02 3 1.20928824 -0.30537247 0.00141929 3.21e-03 0.04 4 1.27692371 -0.31047271 0.00050103 4.38e-04 0.05 5 1.31117337 -0.31103337 0.00033895 7.40e-05 0.06 6 1.31787326 -0.31121226 0.00001559 3.05e-05 0.07 7 1.32295129 -0.31139067 -0.00005982 6.57e-06 0.09 8 1.32522900 -0.31146533 -0.00001698 7.74e-07 0.10 9 1.32567806 -0.31149007 -0.00000165 1.04e-07 0.12 10 1.32570513 -0.31149437 -0.00000318 1.74e-08 0.14 11 1.32572354 -0.31149586 -0.00000249 3.01e-09 0.16 12 1.32572334 -0.31149642 -0.00000182 6.62e-10 0.17 13 1.32572155 -0.31149670 -0.00000084 1.02e-10 0.18 14 1.32571740 -0.31149683 -0.00000045 1.77e-11 0.19 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.12681082 Norm of T2: 0.55644983 Time for total: 0.19 CCSD correlation energy: -0.311496830340 CCSD total energy: -75.957261423659 SCS-CCSD total energy: -76.036536157849 Time for CC: 0.19 CCSD[T] total energy: -75.975952849151 CCSD(T) correlation energy: -0.329259683660 CCSD(T) total energy: -75.975024276980 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DC-CCSDT ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ T^ijk_abc-free-decomposition SVD-basis size: 72 SVD-basis size: 23 Iter SqNorm Energy DE Res Time 1 1.32571523 -0.31149687 -0.00000032 5.49e-01 4.00 2 1.39728218 -0.32698558 0.00120576 6.94e-02 4.53 3 1.51754158 -0.32720264 0.00241641 2.06e-02 4.73 4 1.64603376 -0.33075346 0.00265779 7.72e-03 4.95 5 1.71622686 -0.32962726 -0.00019346 3.25e-03 5.45 6 1.85027828 -0.32995692 -0.00036517 6.81e-04 5.67 7 1.91804962 -0.33014088 -0.00022764 9.26e-05 6.21 8 1.90884772 -0.33009323 -0.00006139 3.00e-05 6.40 9 1.91175976 -0.33020781 0.00006605 9.78e-06 6.63 10 1.91091536 -0.33020882 0.00006995 2.60e-06 7.45 11 1.91142334 -0.33023594 0.00003487 7.42e-07 7.92 12 1.91360042 -0.33023902 0.00001721 2.10e-07 8.14 13 1.91354085 -0.33024367 0.00000255 6.16e-08 8.92 14 1.91406703 -0.33024688 0.00000181 9.18e-09 9.37 15 1.91413883 -0.33024791 0.00000054 3.08e-09 9.58 16 1.91424446 -0.33024906 0.00000068 8.27e-10 10.36 17 1.91424939 -0.33024889 -0.00000014 1.76e-10 10.82 18 1.91427301 -0.33024912 0.00000004 2.00e-11 11.04 Norm of T1: 0.14203516 Norm of T2: 0.61303610 Norm of T3: 0.71992067 SVD-DC-CCSDT correlation energy: -0.330249115841 SVD-DC-CCSDT total energy: -75.976013709160 Time for SVD-T: 11.30 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.2031536932706206, -0.5078599256732315, -0.4485253331962319, -0.43515350329472097] Time for fock matrix: 0.00 HF energy: -75.645764593319 Time for HF energy: 0.00 MP2 correlation energy: -0.287815831325 MP2 total energy: -75.933580424644 SCS-MP2 total energy: -75.937115073457 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ CCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.16255537 -0.26670073 -0.00154065 6.26e-02 0.01 2 1.16168300 -0.29812131 0.00896825 8.23e-03 0.02 3 1.20928824 -0.30537247 0.00141929 3.21e-03 0.04 4 1.27692371 -0.31047271 0.00050103 4.38e-04 0.06 5 1.31117337 -0.31103337 0.00033895 7.40e-05 0.07 6 1.31787326 -0.31121226 0.00001559 3.05e-05 0.43 7 1.32295129 -0.31139067 -0.00005982 6.57e-06 0.44 8 1.32522900 -0.31146533 -0.00001698 7.74e-07 0.45 9 1.32567806 -0.31149007 -0.00000165 1.04e-07 0.47 10 1.32570513 -0.31149437 -0.00000318 1.74e-08 0.48 11 1.32572354 -0.31149586 -0.00000249 3.01e-09 0.49 12 1.32572334 -0.31149642 -0.00000182 6.62e-10 0.51 13 1.32572155 -0.31149670 -0.00000084 1.02e-10 0.82 14 1.32571740 -0.31149683 -0.00000045 1.77e-11 0.83 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.12681082 Norm of T2: 0.55644983 Time for total: 0.84 CCSD correlation energy: -0.311496830340 CCSD total energy: -75.957261423659 SCS-CCSD total energy: -76.036536157849 Time for CC: 0.84 CCSD[T] total energy: -75.975952849151 CCSD(T) correlation energy: -0.329259683660 CCSD(T) total energy: -75.975024276980 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DC-CCSDT ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ T^ijk_abc-decomposition SVD-basis size: 23 Iter SqNorm Energy DE Res Time 1 1.36107535 -0.32820879 0.00395205 1.83e-01 0.27 2 1.45953489 -0.32725386 0.00405052 4.96e-02 0.56 3 1.57700050 -0.33004425 0.00168923 1.31e-02 1.21 4 1.66762386 -0.32867703 0.00092130 5.53e-03 2.03 5 1.78547245 -0.33025355 0.00016347 2.10e-03 2.30 6 1.88393675 -0.32976139 -0.00033471 1.68e-04 2.64 7 1.89930234 -0.32992006 -0.00012505 5.56e-05 3.15 8 1.91071614 -0.32997642 0.00000284 2.05e-05 3.41 9 1.90644453 -0.33000350 0.00007925 7.30e-06 3.63 10 1.90821866 -0.33004641 0.00006749 1.08e-06 4.49 11 1.90882825 -0.33004592 0.00003844 3.85e-07 5.02 12 1.90965567 -0.33005114 0.00000940 1.10e-07 5.27 13 1.91037752 -0.33004959 0.00000143 2.81e-08 6.19 14 1.91061104 -0.33005297 0.00000186 5.02e-09 6.67 15 1.91069882 -0.33005342 0.00000115 1.58e-09 6.89 16 1.91070421 -0.33005381 -0.00000035 5.32e-10 7.67 17 1.91075221 -0.33005420 -0.00000016 8.07e-11 8.14 Norm of T1: 0.14421593 Norm of T2: 0.61293471 Norm of T3: 0.71712274 SVD-DC-CCSDT correlation energy: -0.330054204789 SVD-DC-CCSDT total energy: -75.975818798108 Time for SVD-T: 8.33 ═══════════════════════════════════════════════════════════════ FCIDump: /home/pkgeval/.julia/packages/ElemCo/0YWKD/test/files/H2O_ST1.FCIDUMP Non-Hermitian Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Occupied orbital energies: [-20.57348476732102, -1.3807604570253813, -0.7480116436518675, -0.6175029211839229, -0.546404537245083] Time for fock matrix: 0.00 HF energy: -76.298014304953 Time for HF energy: 0.00 MP2 correlation energy: -0.069545740864 MP2 total energy: -76.367560045817 SCS-MP2 total energy: -76.375984574553 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ CCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.11324183 -0.09211306 0.01358032 3.73e-02 0.02 2 1.12751015 -0.08629983 0.00489103 3.11e-03 0.04 3 1.13434379 -0.08275373 0.00078902 1.89e-04 0.06 4 1.13623940 -0.08208727 0.00005491 1.04e-05 0.08 5 1.13658400 -0.08204171 0.00000080 7.72e-07 0.10 6 1.13664257 -0.08204078 -0.00000077 8.30e-08 0.11 7 1.13665503 -0.08204182 0.00000020 5.33e-09 0.13 8 1.13665792 -0.08204174 0.00000012 2.09e-10 0.15 9 1.13665828 -0.08204166 0.00000003 1.05e-11 0.17 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.05651217 Norm of T2: 0.36532815 Time for total: 0.17 CCSD correlation energy: -0.082041659878 CCSD total energy: -76.380055964831 SCS-CCSD total energy: -76.401586318047 Time for CC: 0.17 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Occupied orbital energies: [-20.57348476732102, -1.3807604570253813, -0.7480116436518675, -0.6175029211839229, -0.546404537245083] Time for fock matrix: 0.00 HF energy: -76.298014304953 Time for HF energy: 0.00 MP2 correlation energy: -0.069545740864 MP2 total energy: -76.367560045817 SCS-MP2 total energy: -76.375984574553 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.11324183 -0.09616531 0.01731568 3.78e-02 0.01 2 1.12974797 -0.08731379 0.00544125 3.23e-03 0.03 3 1.13722160 -0.08318571 0.00076496 1.89e-04 0.04 4 1.13915145 -0.08254388 0.00005631 1.07e-05 0.05 5 1.13950653 -0.08250082 0.00000343 8.73e-07 0.07 6 1.13957398 -0.08249678 -0.00000126 9.31e-08 0.08 7 1.13958747 -0.08249831 0.00000023 5.70e-09 0.10 8 1.13959039 -0.08249829 0.00000018 2.29e-10 0.11 9 1.13959085 -0.08249811 0.00000000 1.14e-11 0.13 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.05697331 Norm of T2: 0.36924909 Time for total: 0.13 DCSD correlation energy: -0.082498105442 DCSD total energy: -76.380512410395 SCS-DCSD total energy: -76.385480380179 Time for CC: 0.13 ═══════════════════════════════════════════════════════════════ ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Bi-orthogonal Hartree-Fock ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Warning: SAD guess not possible for BO-HF, using identity matrix instead! Iter Energy DE Res Time 1 -76.29801430 -76.29801430 1.51e-02 0.01 2 -76.29538121 0.00263309 5.06e-04 0.02 3 -76.29525788 0.00012333 2.14e-05 0.03 4 -76.29524944 0.00000844 1.22e-06 0.03 5 -76.29524845 0.00000100 4.12e-08 0.04 6 -76.29524840 0.00000004 2.42e-09 0.05 7 -76.29524840 0.00000000 1.02e-10 0.06 8 -76.29524840 0.00000000 2.97e-12 0.07 BO-HF energy: -76.29524839981322 Transform integrals... Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Occupied orbital energies: [-20.556220244437526, -1.3760110782519044, -0.7455494468295946, -0.6138277943729848, -0.5417189985686243] Time for fock matrix: 0.00 HF energy: -76.295248399813 Time for HF energy: 0.00 MP2 correlation energy: -0.072320159334 MP2 total energy: -76.367568559147 SCS-MP2 total energy: -76.375811815429 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.11011655 -0.10143193 0.02005292 3.83e-02 0.01 2 1.12760290 -0.09020916 0.00566247 3.29e-03 0.03 3 1.13495165 -0.08577839 0.00063755 1.84e-04 0.04 4 1.13660726 -0.08527176 0.00004999 9.04e-06 0.05 5 1.13688397 -0.08523768 0.00000408 5.77e-07 0.07 6 1.13692905 -0.08523274 -0.00000176 5.35e-08 0.09 7 1.13693588 -0.08523499 0.00000038 4.45e-09 0.10 8 1.13693818 -0.08523497 0.00000032 2.54e-10 0.12 9 1.13693879 -0.08523470 0.00000005 1.36e-11 0.13 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.03257715 Norm of T2: 0.36861568 Time for total: 0.14 DCSD correlation energy: -0.085234701222 DCSD total energy: -76.380483101035 SCS-DCSD total energy: -76.385546386199 Time for CC: 0.14 ═══════════════════════════════════════════════════════════════ Freeze orbitals... Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Freezing 1 occupied orbitals Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.376011078251904, -0.7455494468295945, -0.613827794372985, -0.5417189985686246] Time for fock matrix: 0.00 HF energy: -76.295248399813 Time for HF energy: 0.00 MP2 correlation energy: -0.072978916948 MP2 total energy: -76.368227316761 SCS-MP2 total energy: -76.376155243279 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.10976733 -0.10250498 0.02051816 3.33e-02 0.01 2 1.12724584 -0.09089929 0.00561642 3.23e-03 0.02 3 1.13495906 -0.08614162 0.00038940 1.46e-04 0.04 4 1.13631233 -0.08588286 0.00005929 6.77e-06 0.05 5 1.13655511 -0.08583698 0.00000326 4.70e-07 0.06 6 1.13659412 -0.08583166 -0.00000239 4.36e-08 0.07 7 1.13659940 -0.08583519 0.00000092 3.14e-09 0.08 8 1.13660173 -0.08583460 0.00000028 1.74e-10 0.09 9 1.13660233 -0.08583428 -0.00000004 8.14e-12 0.11 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.03248739 Norm of T2: 0.36816695 Time for total: 0.11 DCSD correlation energy: -0.085834276323 DCSD total energy: -76.381082676136 SCS-DCSD total energy: -76.386224919450 Time for CC: 0.11 ═══════════════════════════════════════════════════════════════ FCIDump: /home/pkgeval/.julia/packages/ElemCo/0YWKD/test/files/N_ST1.FCIDUMP Non-Hermitian Read npy files Number of orbitals: 14 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2] Occupied α orbital energies: [-15.702642373970006, -1.167195246121509, -0.5880944900882644, -0.5880944900882498, -0.5880944900882633] Occupied β orbital energies: [-15.619086636857082, -0.7716749883488621] Time for fock matrix: 0.53 UHF energy: -54.510599961049 Time for UHF energy: 0.53 UMP2 correlation energy: -0.040618302979 UMP2 total energy: -54.551218264028 SCS-UMP2 total energy: -54.554213641380 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.04324331 -0.06669284 0.01826650 1.95e-02 1.34 2 1.05884883 -0.05533293 0.00430963 1.27e-03 1.36 3 1.06405292 -0.05114654 -0.00004720 2.11e-05 1.37 4 1.06423750 -0.05120112 -0.00000308 4.27e-07 1.39 5 1.06424801 -0.05120748 0.00000238 5.32e-08 1.40 6 1.06425150 -0.05120463 -0.00000029 1.38e-09 1.42 7 1.06425119 -0.05120496 -0.00000007 8.04e-11 1.43 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.02985436 Norm of T2: 0.25171395 Time for total: 1.53 UCCSD correlation energy: -0.051204964551 UCCSD total energy: -54.561804925601 SCS-UCCSD total energy: -54.574310992227 Time for CC: 1.53 ═══════════════════════════════════════════════════════════════ Number of orbitals: 14 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2] Occupied α orbital energies: [-15.702642373970006, -1.167195246121509, -0.5880944900882644, -0.5880944900882498, -0.5880944900882633] Occupied β orbital energies: [-15.619086636857082, -0.7716749883488621] Time for fock matrix: 0.00 UHF energy: -54.510599961049 Time for UHF energy: 0.00 UMP2 correlation energy: -0.040618302979 UMP2 total energy: -54.551218264028 SCS-UMP2 total energy: -54.554213641380 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.04324331 -0.06762713 0.01899210 2.05e-02 0.01 2 1.05943348 -0.05621025 0.00476607 1.43e-03 0.05 3 1.06521456 -0.05160430 -0.00002539 2.22e-05 0.06 4 1.06543786 -0.05163461 -0.00000668 5.06e-07 0.07 5 1.06544821 -0.05164499 0.00000243 6.23e-08 0.09 6 1.06545219 -0.05164230 -0.00000015 1.73e-09 0.10 7 1.06545213 -0.05164247 -0.00000011 1.02e-10 0.11 8 1.06545214 -0.05164260 -0.00000002 4.23e-12 0.12 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.02982905 Norm of T2: 0.25409127 Time for total: 0.13 UDCSD correlation energy: -0.051642598041 UDCSD total energy: -54.562242559090 SCS-UDCSD total energy: -54.566250022966 Time for CC: 0.13 ═══════════════════════════════════════════════════════════════ ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Bi-orthogonal unrestricted pseudo-canonicalization ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 14 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2] Warning: SAD guess not possible for BO-HF, using identity matrix instead! Energy Res Time -54.51059996 1.80e-02 0.00 BO-UHF energy: -54.51059996104934 Transform integrals... Number of orbitals: 14 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2] Occupied α orbital energies: [-15.702508099584037, -1.1673295205074803, -0.5880944900882651, -0.5880944900882623, -0.5880944900882492] Occupied β orbital energies: [-15.619205514578432, -0.7715561106275162] Time for fock matrix: 0.00 UHF energy: -54.510599961049 Time for UHF energy: 0.00 UMP2 correlation energy: -0.039844538330 UMP2 total energy: -54.550444499380 SCS-UMP2 total energy: -54.553284340880 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.04257737 -0.06719068 0.01892719 2.17e-02 0.01 2 1.05888584 -0.05612494 0.00475025 1.60e-03 0.03 3 1.06487265 -0.05155809 -0.00006326 3.15e-05 0.04 4 1.06511703 -0.05162983 -0.00001144 1.28e-06 0.06 5 1.06513032 -0.05164650 0.00000367 1.56e-07 0.07 6 1.06513501 -0.05164244 0.00000004 3.62e-09 0.11 7 1.06513477 -0.05164244 -0.00000012 2.24e-10 0.12 8 1.06513481 -0.05164258 -0.00000004 5.65e-12 0.14 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.02982246 Norm of T2: 0.25346683 Time for total: 0.14 UDCSD correlation energy: -0.051642578731 UDCSD total energy: -54.562242539780 SCS-UDCSD total energy: -54.566249999500 Time for CC: 0.14 ═══════════════════════════════════════════════════════════════ Number of orbitals: 14 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2] Occupied α orbital energies: [-15.702508099584037, -1.1673295205074803, -0.5880944900882651, -0.5880944900882623, -0.5880944900882492] Occupied β orbital energies: [-15.619205514578432, -0.7715561106275162] Time for fock matrix: 0.00 UHF energy: -54.510599961049 Time for UHF energy: 0.00 UMP2 correlation energy: -0.039844538330 UMP2 total energy: -54.550444499380 SCS-UMP2 total energy: -54.553284340880 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛUCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.04257737 -0.06628426 0.01821810 2.06e-02 0.01 2 1.05831888 -0.05525526 0.00429684 1.44e-03 0.03 3 1.06372178 -0.05110072 -0.00008565 3.00e-05 0.04 4 1.06392265 -0.05119776 -0.00000655 1.14e-06 0.06 5 1.06393604 -0.05120891 0.00000356 1.38e-07 0.08 6 1.06394004 -0.05120471 -0.00000014 2.96e-09 0.09 7 1.06393954 -0.05120495 -0.00000007 1.88e-10 0.11 8 1.06393961 -0.05120504 -0.00000003 4.52e-12 0.13 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.02984763 Norm of T2: 0.25109507 Time for total: 0.13 ΛUCCSD correlation energy: -0.051205041199 ΛUCCSD total energy: -54.561805002248 SCS-ΛUCCSD total energy: -54.574311057035 Time for CC: 0.13 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛUCCSD Lagrange multipliers ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Iter SqNorm Corr.Norm Res Time 1 1.01509838 0.02761793 4.69e-01 0.03 2 1.01158063 0.01910769 1.39e-02 0.04 3 1.01131171 0.01858971 1.28e-04 0.05 4 1.01147643 0.01857387 5.54e-06 0.06 5 1.01153718 0.01857535 2.24e-07 0.07 6 1.01154837 0.01857516 1.08e-08 0.08 7 1.01155025 0.01857498 2.68e-10 0.09 8 1.01155033 0.01857494 1.14e-11 0.10 Save singles Lagrange multipliers to file cc_multipliers_1 Save doubles Lagrange multipliers to file cc_multipliers_2 Norm of LM1: 0.04512729 Norm of LM2: 0.09753900 Time for ΛCC: 0.11 ΛUCCSD[T] total energy: -54.562011724548 ΛUCCSD(T) correlation energy: -0.051388069032 ΛUCCSD(T) total energy: -54.561988030082 ═══════════════════════════════════════════════════════════════ Freeze orbitals... Number of orbitals: 14 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2] Freezing 1 occupied orbitals Number of orbitals: 13 Occupied α orbitals:[1, 2, 3, 4] Occupied β orbitals:[1] Occupied α orbital energies: [-1.1673295205074803, -0.5880944900882653, -0.5880944900882616, -0.5880944900882488] Occupied β orbital energies: [-0.7715561106275166] Time for fock matrix: 0.00 UHF energy: -54.510599961049 Time for UHF energy: 0.00 UMP2 correlation energy: -0.040196265999 UMP2 total energy: -54.550796227049 SCS-UMP2 total energy: -54.553520918165 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.04224089 -0.06773406 0.01912648 2.05e-02 0.01 2 1.05857852 -0.05657510 0.00482258 1.55e-03 0.02 3 1.06466384 -0.05187041 -0.00011415 2.91e-05 0.03 4 1.06485594 -0.05200002 0.00000344 8.67e-07 0.04 5 1.06487317 -0.05199325 0.00000005 1.75e-08 0.06 6 1.06486959 -0.05199492 0.00000010 6.35e-10 0.08 7 1.06487165 -0.05199392 -0.00000054 2.29e-11 0.09 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.02954850 Norm of T2: 0.25297932 Time for total: 0.09 UDCSD correlation energy: -0.051993920319 UDCSD total energy: -54.562593881368 SCS-UDCSD total energy: -54.566644502607 Time for CC: 0.09 ═══════════════════════════════════════════════════════════════ FCIDump: /home/pkgeval/.julia/packages/ElemCo/0YWKD/test/files/H2O_CATION.FCIDUMP Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4] Occupied β orbitals:[1, 2, 3] Occupied α orbital energies: [-1.5965238825593546, -0.8143745397357162, -0.8146824650389847, -0.9353555513051902] Occupied β orbital energies: [-1.4399168577262766, -0.7842895683594033, -0.7800666065945392] Time for fock matrix: 0.00 UHF energy: -75.337282954481 Time for UHF energy: 0.00 UMP2 correlation energy: -0.207727619864 UMP2 total energy: -75.545010574345 SCS-UMP2 total energy: -75.546231283406 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UCCD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.09180372 -0.20015722 -0.00074484 2.14e-02 0.03 2 1.08747759 -0.20895360 0.00172447 2.46e-03 0.09 3 1.09849101 -0.21084924 0.00088657 8.39e-04 0.13 4 1.10681700 -0.21194036 0.00039364 3.49e-04 0.17 5 1.11409342 -0.21265661 0.00013561 1.79e-04 0.23 6 1.12138298 -0.21321288 -0.00014778 7.07e-05 0.27 7 1.13083872 -0.21350224 0.00002643 7.21e-06 0.31 8 1.13257454 -0.21350448 0.00001421 1.97e-06 0.35 9 1.13302828 -0.21349868 0.00000261 2.80e-07 0.39 10 1.13313810 -0.21349510 -0.00000020 3.44e-08 0.43 11 1.13315225 -0.21349482 -0.00000005 1.13e-08 0.48 12 1.13315379 -0.21349494 0.00000016 4.33e-09 0.52 13 1.13315977 -0.21349513 -0.00000018 7.32e-10 0.56 14 1.13316415 -0.21349518 -0.00000047 9.91e-11 0.61 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.00000000 Norm of T2: 0.36491664 Time for total: 0.61 UCCD correlation energy: -0.213495182905 UCCD total energy: -75.550778137386 Time for CC: 0.61 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4] Occupied β orbitals:[1, 2, 3] Occupied α orbital energies: [-1.5965238825593546, -0.8143745397357162, -0.8146824650389847, -0.9353555513051902] Occupied β orbital energies: [-1.4399168577262766, -0.7842895683594033, -0.7800666065945392] Time for fock matrix: 0.00 UHF energy: -75.337282954481 Time for UHF energy: 0.00 UMP2 correlation energy: -0.207727619864 UMP2 total energy: -75.545010574345 SCS-UMP2 total energy: -75.546231283406 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.09361619 -0.20380529 0.00018145 2.96e-02 0.03 2 1.10282340 -0.22059840 0.00591299 7.31e-03 0.06 3 1.12898837 -0.22605088 0.00334154 2.66e-03 0.09 4 1.17432224 -0.22987367 0.00139455 9.17e-04 0.12 5 1.21738194 -0.23124184 0.00042832 2.65e-04 0.16 6 1.24063810 -0.23175104 0.00012258 1.06e-04 0.19 7 1.25313675 -0.23213912 -0.00021990 2.67e-05 0.23 8 1.26204712 -0.23230219 -0.00001467 5.13e-06 0.27 9 1.26271578 -0.23234076 -0.00005256 1.26e-06 0.31 10 1.26317092 -0.23233814 -0.00003212 4.26e-07 0.34 11 1.26301143 -0.23233308 -0.00001908 1.36e-07 0.38 12 1.26277136 -0.23233186 -0.00000698 7.23e-08 0.41 13 1.26263297 -0.23233076 -0.00000023 4.00e-08 0.44 14 1.26253465 -0.23232909 -0.00000130 2.18e-08 0.47 15 1.26245206 -0.23232588 0.00000094 7.19e-09 0.50 16 1.26236012 -0.23232296 -0.00000062 1.88e-09 0.54 17 1.26229911 -0.23232126 -0.00000055 2.33e-10 0.57 18 1.26228049 -0.23232094 -0.00000013 6.85e-11 0.63 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.30430985 Norm of T2: 0.41191747 Time for total: 0.63 UCCSD correlation energy: -0.232320936799 UCCSD total energy: -75.569603891280 SCS-UCCSD total energy: -75.626144477241 Time for CC: 0.63 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4] Occupied β orbitals:[1, 2, 3] Occupied α orbital energies: [-1.5965238825593546, -0.8143745397357162, -0.8146824650389847, -0.9353555513051902] Occupied β orbital energies: [-1.4399168577262766, -0.7842895683594033, -0.7800666065945392] Time for fock matrix: 0.00 UHF energy: -75.337282954481 Time for UHF energy: 0.00 UMP2 correlation energy: -0.207727619864 UMP2 total energy: -75.545010574345 SCS-UMP2 total energy: -75.546231283406 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.09361619 -0.21352578 0.00128480 2.71e-02 0.04 2 1.11308697 -0.23005732 0.00690947 7.59e-03 0.07 3 1.14424926 -0.23653462 0.00382881 3.05e-03 0.11 4 1.20001251 -0.24093050 0.00157258 1.05e-03 0.14 5 1.25292964 -0.24223994 0.00067582 3.05e-04 0.17 6 1.27786329 -0.24267608 0.00022923 1.32e-04 0.20 7 1.29203372 -0.24307355 -0.00019280 3.74e-05 0.23 8 1.30264167 -0.24322447 0.00000425 8.74e-06 0.27 9 1.30327782 -0.24326273 -0.00007419 3.59e-06 0.30 10 1.30398708 -0.24325509 -0.00004712 1.74e-06 0.33 11 1.30363389 -0.24324640 -0.00004334 7.83e-07 0.38 12 1.30337541 -0.24324199 -0.00000697 4.45e-07 0.41 13 1.30289437 -0.24324080 0.00001711 2.10e-07 0.44 14 1.30254719 -0.24323467 0.00000728 5.42e-08 0.47 15 1.30248973 -0.24322950 -0.00000035 1.55e-08 0.50 16 1.30249391 -0.24322525 -0.00000811 5.97e-09 0.53 17 1.30249409 -0.24322326 -0.00000854 1.94e-09 0.57 18 1.30247201 -0.24322262 -0.00000555 1.05e-09 0.60 19 1.30241897 -0.24322315 -0.00000211 2.40e-10 0.63 20 1.30237932 -0.24322352 -0.00000074 4.04e-11 0.66 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.31640983 Norm of T2: 0.44973785 Time for total: 0.66 UDCSD correlation energy: -0.243223521966 UDCSD total energy: -75.580506476447 SCS-UDCSD total energy: -75.597892236372 Time for CC: 0.66 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4] Occupied β orbitals:[1, 2, 3] Occupied α orbital energies: [-1.5965238825593546, -0.8143745397357162, -0.8146824650389847, -0.9353555513051902] Occupied β orbital energies: [-1.4399168577262766, -0.7842895683594033, -0.7800666065945392] Time for fock matrix: 0.00 UHF energy: -75.337282954481 Time for UHF energy: 0.00 UMP2 correlation energy: -0.207727619864 UMP2 total energy: -75.545010574345 SCS-UMP2 total energy: -75.546231283406 Time for MP2: 0.00 RMP2 correlation energy: -0.207727619864 RMP2 total energy: -75.545010574345 SCS-RMP2 total energy: -75.546279742536 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ RDCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.09333807 -0.21361372 0.00140379 2.67e-02 0.03 2 1.11260577 -0.23003580 0.00706559 7.46e-03 0.07 3 1.14321312 -0.23641461 0.00393967 2.94e-03 0.11 4 1.19871176 -0.24064410 0.00167907 9.24e-04 0.14 5 1.25038261 -0.24156833 0.00071093 1.95e-04 0.17 6 1.27149510 -0.24169258 0.00029003 6.74e-05 0.21 7 1.28052737 -0.24183674 -0.00007583 1.53e-05 0.24 8 1.28686409 -0.24188024 -0.00000380 1.93e-06 0.27 9 1.28714616 -0.24190297 -0.00002325 3.53e-07 0.31 10 1.28744473 -0.24190310 -0.00001751 1.18e-07 0.34 11 1.28744038 -0.24190481 -0.00001602 2.40e-08 0.37 12 1.28743493 -0.24190650 -0.00000472 6.41e-09 0.40 13 1.28733690 -0.24190954 -0.00000008 7.80e-10 0.44 14 1.28731632 -0.24191029 0.00000100 2.65e-10 0.47 15 1.28731045 -0.24191060 0.00000073 5.67e-11 0.51 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.28078750 Norm of T2: 0.45658387 Time for total: 0.51 RDCSD correlation energy: -0.241910604962 RDCSD total energy: -75.579193559443 SCS-RDCSD total energy: -75.596532579891 Time for CC: 0.51 ═══════════════════════════════════════════════════════════════ FCIDump: /home/pkgeval/.julia/packages/ElemCo/0YWKD/test/files/H2OP_UHF.FCIDUMP UHFNumber of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4] Occupied β orbitals:[1, 2, 3] Occupied α orbital energies: [-1.9112996029281386, -1.2095217232297018, -1.1292908716085095, -1.099520348982224] Occupied β orbital energies: [-1.7550050640521382, -1.1707983944138074, -1.0476647819128118] Time for fock matrix: 0.00 UHF energy: -75.631764795601 Time for UHF energy: 0.00 UMP2 correlation energy: -0.151696588286 UMP2 total energy: -75.783461383887 SCS-UMP2 total energy: -75.783107263777 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.03523234 -0.16390189 0.00054994 1.35e-02 0.03 2 1.04146139 -0.16770786 0.00007503 1.52e-03 0.06 3 1.04490863 -0.16831336 0.00007588 1.30e-04 0.09 4 1.04583560 -0.16838885 0.00001162 2.01e-05 0.13 5 1.04615990 -0.16840488 -0.00000184 3.09e-06 0.16 6 1.04625635 -0.16840766 0.00000044 2.62e-07 0.19 7 1.04626825 -0.16840794 0.00000029 1.99e-08 0.22 8 1.04626972 -0.16840794 0.00000020 3.14e-09 0.25 9 1.04626982 -0.16840795 0.00000016 2.90e-10 0.28 10 1.04626986 -0.16840795 0.00000005 3.58e-11 0.31 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.02567950 Norm of T2: 0.21356596 Time for total: 0.31 UCCSD correlation energy: -0.168407945939 UCCSD total energy: -75.800172741540 SCS-UCCSD total energy: -75.840912261938 Time for CC: 0.31 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4] Occupied β orbitals:[1, 2, 3] Occupied α orbital energies: [-1.9112996029281386, -1.2095217232297018, -1.1292908716085095, -1.099520348982224] Occupied β orbital energies: [-1.7550050640521382, -1.1707983944138074, -1.0476647819128118] Time for fock matrix: 0.00 UHF energy: -75.631764795601 Time for UHF energy: 0.00 UMP2 correlation energy: -0.151696588286 UMP2 total energy: -75.783461383887 SCS-UMP2 total energy: -75.783107263777 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.03523234 -0.16390189 0.00054994 1.35e-02 0.08 2 1.04146139 -0.16770786 0.00007503 1.52e-03 0.19 3 1.04490863 -0.16831336 0.00007588 1.30e-04 0.29 4 1.04583560 -0.16838885 0.00001162 2.01e-05 0.39 5 1.04615990 -0.16840488 -0.00000184 3.09e-06 0.53 6 1.04625635 -0.16840766 0.00000044 2.62e-07 0.64 7 1.04626825 -0.16840794 0.00000029 1.99e-08 0.73 8 1.04626972 -0.16840794 0.00000020 3.14e-09 0.84 9 1.04626982 -0.16840795 0.00000016 2.90e-10 0.95 10 1.04626986 -0.16840795 0.00000005 3.58e-11 1.06 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.02567950 Norm of T2: 0.21356596 Time for total: 1.06 UCCSD correlation energy: -0.168407945939 UCCSD total energy: -75.800172741540 SCS-UCCSD total energy: -75.840912261938 Time for CC: 1.06 ═══════════════════════════════════════════════════════════════ FCIDump: /home/pkgeval/.julia/packages/ElemCo/0YWKD/test/files/H2O_ST1.FCIDUMP Non-Hermitian Number of orbitals: 24 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β orbitals:[1, 2, 3, 4, 5] ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Bi-orthogonal unrestricted Hartree-Fock ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 24 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β orbitals:[1, 2, 3, 4, 5] Warning: SAD guess not possible for BO-HF, using identity matrix instead! Iter Energy DE Res Time 1 -76.20080313 -76.20080313 2.95e-01 0.03 2 -76.14706034 0.05374280 1.14e-01 0.07 3 -76.15033565 -0.00327531 3.45e-03 0.11 4 -76.15075220 -0.00041656 1.31e-04 0.13 5 -76.15078839 -0.00003618 1.23e-05 0.16 6 -76.15079282 -0.00000443 1.21e-06 0.19 7 -76.15079348 -0.00000066 1.59e-07 0.22 8 -76.15079358 -0.00000010 1.14e-08 0.25 9 -76.15079358 -0.00000001 8.94e-10 0.28 10 -76.15079358 -0.00000000 4.16e-11 0.31 BO-UHF energy: -76.15079358215895 Transform integrals... Number of orbitals: 24 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β orbitals:[1, 2, 3, 4, 5] Occupied α orbital energies: [-20.23271045282124, -1.0771122161033764, -0.42720705618850163, -0.3211301545990804, -0.23690172820142227, 0.19391398594640374] Occupied β orbital energies: [-20.220552760077773, -1.0426842189860248, -0.42184044622981537, -0.3010653281398191, -0.22381502905961126] Time for fock matrix: 0.00 UHF energy: -76.150793582159 Time for UHF energy: 0.00 UMP2 correlation energy: -0.073645765995 UMP2 total energy: -76.224439348154 SCS-UMP2 total energy: -76.232553278747 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.10264320 -0.08970141 0.00699633 3.34e-02 0.06 2 1.11397194 -0.08875970 0.00296013 2.46e-03 0.11 3 1.11926233 -0.08685087 0.00040087 1.58e-04 0.16 4 1.12077273 -0.08658067 0.00002788 1.09e-05 0.21 5 1.12112024 -0.08657298 -0.00000085 1.05e-06 0.26 6 1.12121080 -0.08657737 -0.00000063 1.37e-07 0.31 7 1.12123958 -0.08657940 0.00000069 1.07e-08 0.37 8 1.12124662 -0.08657887 0.00000010 7.21e-10 0.42 9 1.12124744 -0.08657871 -0.00000003 7.56e-11 0.48 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.03476226 Norm of T2: 0.34646649 Time for total: 0.48 UCCSD correlation energy: -0.086578709580 UCCSD total energy: -76.237372291739 SCS-UCCSD total energy: -76.259507192541 Time for CC: 0.48 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β orbitals:[1, 2, 3, 4, 5] Occupied α orbital energies: [-20.23271045282124, -1.0771122161033764, -0.42720705618850163, -0.3211301545990804, -0.23690172820142227, 0.19391398594640374] Occupied β orbital energies: [-20.220552760077773, -1.0426842189860248, -0.42184044622981537, -0.3010653281398191, -0.22381502905961126] Time for fock matrix: 0.00 UHF energy: -76.150793582159 Time for UHF energy: 0.00 UMP2 correlation energy: -0.073645765995 UMP2 total energy: -76.224439348154 SCS-UMP2 total energy: -76.232553278747 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.10264320 -0.09330275 0.01025755 3.36e-02 0.05 2 1.11600412 -0.08970523 0.00336709 2.60e-03 0.10 3 1.12194310 -0.08738409 0.00038337 1.61e-04 0.15 4 1.12353866 -0.08714552 0.00003388 1.19e-05 0.20 5 1.12392979 -0.08713891 0.00000179 1.29e-06 0.25 6 1.12404445 -0.08714100 -0.00000128 1.66e-07 0.30 7 1.12407995 -0.08714393 0.00000077 1.24e-08 0.35 8 1.12408805 -0.08714321 0.00000004 8.64e-10 0.41 9 1.12408886 -0.08714306 -0.00000007 1.02e-10 0.46 10 1.12408872 -0.08714312 0.00000000 1.11e-11 0.52 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.03537628 Norm of T2: 0.35048144 Time for total: 0.53 UDCSD correlation energy: -0.087143115847 UDCSD total energy: -76.237936698006 SCS-UDCSD total energy: -76.243472695244 Time for CC: 0.53 ═══════════════════════════════════════════════════════════════ FCIDump: /home/pkgeval/.julia/packages/ElemCo/0YWKD/test/files/H2O.FCIDUMP Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3] Occupied α orbital energies: [-1.3744955689283156, -0.6246429858248427, -0.5522487680229464, -0.6375203071373265, -0.41346873358951336] Occupied β orbital energies: [-1.2101577358932194, -0.5812872842825181, -0.4465171274005846] Time for fock matrix: 0.00 UHF energy: -75.624079823614 Time for UHF energy: 0.00 UMP2 correlation energy: -0.224010083300 UMP2 total energy: -75.848089906914 SCS-UMP2 total energy: -75.849874706089 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.11848228 -0.23099930 -0.00224760 3.36e-02 0.03 2 1.14289080 -0.25559755 0.00686406 7.89e-03 0.08 3 1.19373140 -0.26518919 0.00173709 3.62e-03 0.11 4 1.27117099 -0.27290230 0.00229413 1.19e-03 0.15 5 1.33239524 -0.27540582 0.00275973 4.77e-04 0.20 6 1.36269056 -0.27636789 0.00109509 2.55e-04 0.23 7 1.41159725 -0.27678712 0.00074468 6.09e-05 0.26 8 1.43466890 -0.27669738 0.00034808 1.55e-05 0.30 9 1.44318443 -0.27660780 0.00023249 7.03e-06 0.34 10 1.44487077 -0.27659888 0.00024887 4.86e-06 0.37 11 1.44593256 -0.27661520 0.00018300 2.58e-06 0.41 12 1.44841544 -0.27659508 0.00009269 6.71e-07 0.45 13 1.45007835 -0.27658023 0.00003035 7.92e-08 0.48 14 1.45079999 -0.27656507 0.00000984 7.50e-09 0.53 15 1.45086662 -0.27656346 0.00000551 1.45e-09 0.56 16 1.45091120 -0.27656233 0.00000395 3.47e-10 0.61 17 1.45092986 -0.27656201 0.00000309 1.26e-10 0.64 18 1.45094873 -0.27656174 0.00000231 4.86e-11 0.68 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.19820992 Norm of T2: 0.64160857 Time for total: 0.68 UCCSD correlation energy: -0.276561735297 UCCSD total energy: -75.900641558912 SCS-UCCSD total energy: -75.962091199794 Time for CC: 0.68 UCCSD[T] total energy: -75.919793907617 UCCSD(T) correlation energy: -0.295387562389 UCCSD(T) total energy: -75.919467386003 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3] Occupied α orbital energies: [-1.3744955689283156, -0.6246429858248427, -0.5522487680229464, -0.6375203071373265, -0.41346873358951336] Occupied β orbital energies: [-1.2101577358932194, -0.5812872842825181, -0.4465171274005846] Time for fock matrix: 0.00 UHF energy: -75.624079823614 Time for UHF energy: 0.00 UMP2 correlation energy: -0.224010083300 UMP2 total energy: -75.848089906914 SCS-UMP2 total energy: -75.849874706089 Time for MP2: 0.00 RMP2 correlation energy: -0.222183481478 RMP2 total energy: -75.846263305093 SCS-RMP2 total energy: -75.847934362204 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ RCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.11371456 -0.22839020 -0.00258997 3.20e-02 0.03 2 1.13493372 -0.25209410 0.00622710 7.84e-03 0.07 3 1.18070476 -0.26163795 0.00105854 3.79e-03 0.11 4 1.25279685 -0.27007822 0.00109597 1.42e-03 0.15 5 1.31973766 -0.27381133 0.00153270 5.74e-04 0.19 6 1.36426918 -0.27560520 0.00024502 2.45e-04 0.23 7 1.42181341 -0.27625026 0.00025339 3.65e-05 0.26 8 1.44070637 -0.27619579 0.00005830 4.17e-06 0.31 9 1.44493394 -0.27615845 0.00000203 4.23e-07 0.35 10 1.44569587 -0.27614885 0.00001107 4.20e-08 0.39 11 1.44544131 -0.27615354 0.00000963 3.95e-09 0.43 12 1.44553804 -0.27615113 0.00000506 6.70e-10 0.47 13 1.44555184 -0.27615050 0.00000165 1.17e-10 0.51 14 1.44558065 -0.27614963 0.00000026 1.08e-11 0.55 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.20453793 Norm of T2: 0.63540922 Time for total: 0.55 RCCSD correlation energy: -0.276149630440 RCCSD total energy: -75.900229454054 SCS-RCCSD total energy: -75.961523322217 Time for CC: 0.55 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3] Occupied α orbital energies: [-1.3744955689283156, -0.6246429858248427, -0.5522487680229464, -0.6375203071373265, -0.41346873358951336] Occupied β orbital energies: [-1.2101577358932194, -0.5812872842825181, -0.4465171274005846] Time for fock matrix: 0.00 UHF energy: -75.624079823614 Time for UHF energy: 0.00 UMP2 correlation energy: -0.224010083300 UMP2 total energy: -75.848089906914 SCS-UMP2 total energy: -75.849874706089 Time for MP2: 0.00 RMP2 correlation energy: -0.222183481478 RMP2 total energy: -75.846263305093 SCS-RMP2 total energy: -75.847934362204 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ RDCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.11371456 -0.23443872 -0.00204557 3.26e-02 0.03 2 1.14186186 -0.25963278 0.00673165 9.08e-03 0.06 3 1.19452541 -0.27142734 0.00161542 4.63e-03 0.10 4 1.28215530 -0.28189924 0.00238929 1.97e-03 0.14 5 1.36934401 -0.28687214 0.00302072 9.14e-04 0.19 6 1.44011545 -0.28970518 0.00087014 4.14e-04 0.24 7 1.54963441 -0.29032438 0.00069022 5.79e-05 0.28 8 1.58123831 -0.29012127 0.00018439 7.07e-06 0.32 9 1.59082363 -0.28998169 0.00001016 7.42e-07 0.36 10 1.59230604 -0.28995657 0.00001414 8.12e-08 0.40 11 1.59172753 -0.28997078 0.00001610 9.39e-09 0.43 12 1.59200264 -0.28996348 0.00000706 1.26e-09 0.48 13 1.59199421 -0.28996258 0.00000284 1.78e-10 0.51 14 1.59203696 -0.28996084 0.00000058 2.16e-11 0.55 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.19701754 Norm of T2: 0.74378831 Time for total: 0.55 RDCSD correlation energy: -0.289960838814 RDCSD total energy: -75.914040662428 SCS-RDCSD total energy: -75.932481284655 Time for CC: 0.55 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3] Occupied α orbital energies: [-1.3744955689283156, -0.6246429858248427, -0.5522487680229464, -0.6375203071373265, -0.41346873358951336] Occupied β orbital energies: [-1.2101577358932194, -0.5812872842825181, -0.4465171274005846] Time for fock matrix: 0.00 UHF energy: -75.624079823614 Time for UHF energy: 0.00 UMP2 correlation energy: -0.224010083300 UMP2 total energy: -75.848089906914 SCS-UMP2 total energy: -75.849874706089 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛUCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.11848228 -0.23099930 -0.00224760 3.36e-02 0.04 2 1.14289080 -0.25559755 0.00686406 7.89e-03 0.07 3 1.19373140 -0.26518919 0.00173709 3.62e-03 0.10 4 1.27117099 -0.27290230 0.00229413 1.19e-03 0.14 5 1.33239524 -0.27540582 0.00275973 4.77e-04 0.17 6 1.36269056 -0.27636789 0.00109509 2.55e-04 0.21 7 1.41159725 -0.27678712 0.00074468 6.09e-05 0.25 8 1.43466890 -0.27669738 0.00034808 1.55e-05 0.28 9 1.44318443 -0.27660780 0.00023249 7.03e-06 0.32 10 1.44487077 -0.27659888 0.00024887 4.86e-06 0.36 11 1.44593256 -0.27661520 0.00018300 2.58e-06 0.39 12 1.44841544 -0.27659508 0.00009269 6.71e-07 0.43 13 1.45007835 -0.27658023 0.00003035 7.92e-08 0.47 14 1.45079999 -0.27656507 0.00000984 7.50e-09 0.50 15 1.45086662 -0.27656346 0.00000551 1.45e-09 0.54 16 1.45091120 -0.27656233 0.00000395 3.47e-10 0.58 17 1.45092986 -0.27656201 0.00000309 1.26e-10 0.61 18 1.45094873 -0.27656174 0.00000231 4.86e-11 0.65 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.19820992 Norm of T2: 0.64160857 Time for total: 0.65 ΛUCCSD correlation energy: -0.276561735297 ΛUCCSD total energy: -75.900641558912 SCS-ΛUCCSD total energy: -75.962091199794 Time for CC: 0.65 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛUCCSD Lagrange multipliers ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Iter SqNorm Corr.Norm Res Time 1 1.37727093 0.40640825 5.34e-02 0.03 2 1.34865715 0.39365220 3.09e-03 0.05 3 1.32922140 0.38028158 6.81e-04 0.08 4 1.31239966 0.36665670 3.14e-04 0.11 5 1.29410332 0.35661734 1.13e-04 0.14 6 1.28044905 0.35152703 5.11e-05 0.17 7 1.27316316 0.34180919 2.87e-05 0.20 8 1.26018845 0.33969469 5.18e-06 0.22 9 1.25751298 0.33866294 1.32e-06 0.25 10 1.25627314 0.33857201 7.48e-07 0.28 11 1.25617824 0.33835677 4.96e-07 0.31 12 1.25595230 0.33828744 2.17e-07 0.33 13 1.25591731 0.33812364 3.88e-08 0.37 14 1.25574843 0.33814597 5.45e-09 0.39 15 1.25577770 0.33816225 8.45e-10 0.42 16 1.25579716 0.33817217 1.86e-10 0.45 17 1.25580891 0.33817869 5.53e-11 0.48 Save singles Lagrange multipliers to file cc_multipliers_1 Save doubles Lagrange multipliers to file cc_multipliers_2 Norm of LM1: 0.17860341 Norm of LM2: 0.47319101 Time for ΛCC: 0.51 ΛUCCSD[T] total energy: -75.914473121732 ΛUCCSD(T) correlation energy: -0.290372084299 ΛUCCSD(T) total energy: -75.914451907913 ═══════════════════════════════════════════════════════════════ Time for read fcidump: 0.03 Number of orbitals: 24 Occupied α orbitals:[1, 2, 16] Occupied β orbitals:[1, 12, 16] Occupied α orbital energies: [-0.8435183765095452, -0.42781374209768747, -0.6019666298157079] Occupied β orbital energies: [-0.857815966418612, -0.36173784056961555, -0.5988423526425426] Time for fock matrix: 0.00 UHF energy: -38.886467446367 Time for UHF energy: 0.00 UMP2 correlation energy: -0.106363484123 UMP2 total energy: -38.992830930490 SCS-UMP2 total energy: -38.998099598054 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 2D-UCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.03850168 -0.12127635 0.00113652 1.11e-02 0.68 2 1.05209588 -0.12596075 -0.00002723 1.36e-03 0.73 3 1.05957506 -0.12676213 0.00007966 1.15e-04 0.77 4 1.06169368 -0.12687341 0.00001092 1.23e-05 0.81 5 1.06240829 -0.12688848 -0.00000098 1.31e-06 0.86 6 1.06257345 -0.12689068 0.00000057 1.47e-07 0.89 7 1.06260174 -0.12689099 0.00000024 1.34e-08 0.93 8 1.06260515 -0.12689091 0.00000004 1.85e-09 0.97 9 1.06260518 -0.12689087 0.00000013 1.58e-10 1.00 10 1.06260475 -0.12689086 0.00000010 1.99e-11 1.03 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.09452238 Norm of T2: 0.23166845 Time for total: 1.04 2D-UCCSD singlet total energy: -38.982146328966 2D-UCCSD triplet total energy: -39.044570280081 2D-UCCSD singlet correlation energy: -0.095678882599 2D-UCCSD triplet correlation energy: -0.158102833714 Time for CC: 1.07 ═══════════════════════════════════════════════════════════════ ["HF", "UMP2-SS", "UMP2-OS", "UMP2-O", "SCS-UMP2", "UMP2c", "UMP2", "MP2-SS", "MP2-OS", "MP2-O", "SCS-MP2", "MP2c", "MP2", "SING2D-UCCSDc", "TRIP2D-UCCSDc", "SING2D-UCCSD", "TRIP2D-UCCSD", "Ec", "E"] Number of orbitals: 24 Occupied α orbitals:[1, 2, 16] Occupied β orbitals:[1, 12, 16] Occupied α orbital energies: [-0.8435183765095452, -0.42781374209768747, -0.6019666298157079] Occupied β orbital energies: [-0.857815966418612, -0.36173784056961555, -0.5988423526425426] Time for fock matrix: 0.00 UHF energy: -38.886467446367 Time for UHF energy: 0.00 UMP2 correlation energy: -0.106363484123 UMP2 total energy: -38.992830930490 SCS-UMP2 total energy: -38.998099598054 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ FRT-UCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.03993746 -0.16119706 0.00109901 1.08e-02 0.03 2 2.05153828 -0.15706773 -0.00252242 4.85e-02 0.05 3 2.05102500 -0.15948253 0.00232991 3.84e-02 0.08 4 2.05871267 -0.16114378 0.00405783 1.60e-03 0.11 5 2.06527496 -0.15779920 0.00056159 7.69e-05 0.16 6 2.06722596 -0.15739687 0.00010867 8.09e-06 0.19 7 2.06785228 -0.15729569 -0.00001212 7.98e-07 0.22 8 2.06794552 -0.15731082 0.00000014 7.63e-08 0.25 9 2.06796555 -0.15731160 0.00000061 5.52e-09 0.28 10 2.06796826 -0.15731124 0.00000008 7.93e-10 0.31 11 2.06796866 -0.15731127 0.00000012 7.13e-11 0.34 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.05331618 Norm of T2: 1.03204944 Time for total: 0.34 FRT-UCCSD correlation energy: -0.157311274591 FRT-UCCSD total energy: -39.043778720958 SCS-FRT-UCCSD total energy: -39.082427166643 Time for CC: 0.34 ═══════════════════════════════════════════════════════════════ Time for read fcidump: 0.14 Number of orbitals: 36 Occupied α orbitals:[1, 2, 3, 17, 24, 25] Occupied β orbitals:[1, 2, 3, 18, 24, 25] Occupied α orbital energies: [-1.4839309143275496, -0.8372618772712394, -0.670420939596344, -0.6403527051489907, -0.6959825637282364, -0.45723433715191797] Occupied β orbital energies: [-1.391263191169206, -0.8683468950393067, -0.6646604972325372, -0.22056265000841105, -0.6899499042153224, -0.4524352773321697] Time for fock matrix: 0.01 UHF energy: -113.597597767332 Time for UHF energy: 0.01 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 2D-UDCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.00000000 0.00000000 -0.34805543 1.22e+00 0.18 2 1.26342284 -0.39828940 -0.00616247 1.30e-01 0.36 3 1.67082771 -0.56604127 0.10327304 1.22e-01 0.54 4 2.49908498 -0.85867834 0.49118699 3.01e-01 0.72 5 1.19078233 -0.37803209 0.03329009 3.04e-02 0.90 6 1.14164732 -0.33057400 0.00690433 1.50e-02 1.08 7 1.21174519 -0.30909084 0.00095885 5.59e-03 1.27 8 1.31342653 -0.30931874 0.00108263 6.54e-04 1.46 9 1.32132946 -0.31046099 -0.00042186 4.02e-04 1.65 10 1.32062763 -0.31085202 0.00165912 3.62e-04 1.83 11 1.35058874 -0.31199058 0.00204402 2.58e-04 2.02 12 1.37044819 -0.31322894 -0.00001295 2.25e-04 2.20 13 1.41687948 -0.31393340 0.00097716 6.76e-05 2.39 14 1.46174887 -0.31428292 0.00065447 2.09e-05 2.58 15 1.49158515 -0.31407040 0.00020095 6.73e-06 2.77 16 1.48998964 -0.31399411 0.00003921 1.77e-06 2.97 17 1.49248443 -0.31395762 -0.00001535 8.27e-07 3.16 18 1.49336556 -0.31395056 -0.00002810 3.22e-07 3.34 19 1.49423874 -0.31394488 -0.00004352 1.33e-07 3.52 20 1.49451084 -0.31393851 -0.00006182 7.98e-08 3.71 21 1.49440874 -0.31393237 -0.00008811 6.33e-08 3.89 22 1.49412799 -0.31392445 -0.00008010 7.46e-08 4.09 23 1.49438503 -0.31393077 -0.00006500 5.84e-08 4.28 24 1.49458537 -0.31393441 -0.00006727 4.67e-08 4.46 25 1.49471937 -0.31393278 -0.00005835 4.03e-08 4.66 26 1.49514981 -0.31393441 -0.00006921 2.65e-08 4.88 27 1.49537814 -0.31394230 -0.00004461 4.12e-08 5.08 28 1.49557588 -0.31393672 -0.00004881 1.67e-08 5.28 29 1.49581344 -0.31394254 -0.00003472 1.23e-08 5.48 30 1.49558328 -0.31393765 -0.00004445 1.16e-08 5.67 31 1.49558433 -0.31394510 -0.00003406 7.92e-09 5.86 32 1.49545579 -0.31394748 -0.00002778 6.81e-09 6.05 33 1.49533983 -0.31394716 -0.00002815 3.96e-09 6.24 34 1.49508669 -0.31394697 -0.00002912 3.19e-09 6.43 35 1.49510973 -0.31394696 -0.00002922 3.42e-09 6.61 36 1.49512388 -0.31394729 -0.00002596 3.50e-09 6.80 37 1.49507204 -0.31394703 -0.00001754 3.15e-09 6.99 38 1.49490117 -0.31395218 -0.00001188 9.28e-10 7.17 39 1.49474619 -0.31395339 -0.00001043 8.58e-10 7.36 40 1.49472318 -0.31395340 -0.00000963 8.62e-10 7.54 41 1.49475826 -0.31395325 -0.00000985 7.56e-10 7.73 42 1.49475446 -0.31395326 -0.00001048 7.65e-10 7.92 43 1.49476690 -0.31395344 -0.00001006 8.31e-10 8.11 44 1.49476456 -0.31395322 -0.00001098 8.20e-10 8.31 45 1.49478423 -0.31395345 -0.00001068 9.17e-10 8.49 46 1.49478420 -0.31395340 -0.00000874 8.99e-10 8.68 47 1.49481517 -0.31395359 -0.00000857 6.92e-10 8.87 48 1.49481540 -0.31395451 -0.00000743 5.31e-10 9.06 49 1.49484164 -0.31395436 -0.00000873 4.51e-10 9.25 50 1.49485152 -0.31395426 -0.00000832 5.17e-10 9.44 51 1.49488006 -0.31395387 -0.00000956 4.29e-10 9.63 52 1.49488242 -0.31395375 -0.00001006 4.78e-10 9.84 53 1.49487779 -0.31395374 -0.00001034 5.26e-10 10.03 54 1.49488053 -0.31395370 -0.00001033 5.56e-10 10.21 55 1.49488138 -0.31395377 -0.00000933 5.56e-10 10.39 56 1.49488382 -0.31395376 -0.00000939 4.50e-10 10.58 57 1.49488579 -0.31395377 -0.00000996 4.52e-10 10.77 58 1.49488704 -0.31395378 -0.00000956 5.27e-10 11.00 59 1.49488730 -0.31395375 -0.00000965 4.73e-10 11.54 60 1.49488614 -0.31395372 -0.00000984 4.79e-10 11.73 61 1.49488665 -0.31395375 -0.00000970 4.99e-10 11.92 62 1.49488756 -0.31395376 -0.00000928 4.87e-10 12.10 63 1.49489906 -0.31395391 -0.00000828 4.55e-10 12.29 64 1.49489805 -0.31395421 -0.00000487 3.84e-10 12.48 65 1.49489196 -0.31395447 -0.00000496 2.70e-10 12.67 66 1.49489137 -0.31395507 -0.00000421 1.62e-10 12.86 67 1.49487741 -0.31395557 -0.00000212 1.36e-10 13.05 68 1.49487584 -0.31395556 -0.00000260 9.21e-11 13.24 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.36622943 Norm of T2: 0.60062621 Time for total: 13.30 2D-UDCSD singlet total energy: -113.824158020916 2D-UDCSD triplet total energy: -113.996702552306 2D-UDCSD singlet correlation energy: -0.226560253584 2D-UDCSD triplet correlation energy: -0.399104784974 Time for CC: 13.30 ═══════════════════════════════════════════════════════════════ Test Summary: | Pass Total Time FCIDUMP | 51 51 18m24.2s H2O Closed-Shell Test | 7 7 16m18.4s H2O Closed-Shell ST Test | 10 10 5.2s N Open-Shell ST Test | 11 11 14.5s H2O Open-Shell Test | 9 9 5.9s H2O Open-Shell ST Test | 4 4 3.0s H2O Triplet Open-Shell Test | 7 7 3.3s Two-Determinant CCSD CAS | 2 2 2.2s Two-Determinant CCSD IAS | 1 1 13.5s Geometry: bohr H1 0.0 0.0 0.0 H2 1.4 0.0 0.0 Basis: Dict("ao" => "cc-pVDZ", "jkfit" => "cc-pvtz-jkfit", "mpfit" => "cc-pvdz-rifit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-UHF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 10 Number of electrons: 3 Spin: 3 Number of orbitals: 10 Occupied α orbitals:[1, 2, 3] Occupied β orbitals:Int64[] Iter Energy DE Res Time 1 0.17608142 0.17608142 1.48e-01 0.00 2 -0.39157109 -0.56765252 1.22e-02 0.00 3 -0.41928551 -0.02771441 2.33e-03 0.00 4 -0.42423473 -0.00494922 7.30e-05 0.00 5 -0.42443594 -0.00020121 2.65e-06 0.00 6 -0.42446329 -0.00002735 1.10e-07 0.00 7 -0.42446454 -0.00000125 2.35e-10 0.01 8 -0.42446454 -0.00000000 5.70e-12 0.01 DF-UHF energy: -0.4244645396166845 ═══════════════════════════════════════════════════════════════ Generating integrals Number of orbitals: 10 Number of electrons: 3 Spin: 3 Number of orbitals: 10 Occupied α orbitals:[1, 2, 3] Occupied β orbitals:Int64[] norbs: 10 Reference energy: -0.42446453961668207 ═══════════════════════════════════════════════════════════════ Number of orbitals: 10 Occupied α orbitals:[1, 2, 3] Occupied β orbitals:Int64[] Occupied α orbital energies: [-0.5485091644785037, 0.08966056517739995, 0.3304785657350894] Occupied β orbital energies: Float64[] Time for fock matrix: 0.00 UHF energy: -0.424464539617 Time for UHF energy: 0.00 UMP2 correlation energy: -0.002487535159 UMP2 total energy: -0.426952074776 SCS-UMP2 total energy: -0.425285426240 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.00070576 -0.00309876 0.00003353 5.54e-04 0.01 2 1.00108832 -0.00330086 -0.00001603 5.42e-05 0.01 3 1.00130051 -0.00332715 0.00000026 5.21e-07 0.02 4 1.00131936 -0.00332781 -0.00000005 1.33e-08 0.03 5 1.00132177 -0.00332783 0.00000001 1.83e-11 0.03 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.00589336 Norm of T2: 0.03587533 Time for total: 0.03 UDCSD correlation energy: -0.003327831828 UDCSD total energy: -0.427792371444 SCS-UDCSD total energy: -0.428790714566 Time for CC: 0.03 ═══════════════════════════════════════════════════════════════ Number of orbitals: 10 Occupied α orbitals:[1, 2, 3] Occupied β orbitals:Int64[] Occupied α orbital energies: [-0.5485091644785037, 0.08966056517739995, 0.3304785657350894] Occupied β orbital energies: Float64[] Time for fock matrix: 0.00 UHF energy: -0.424464539617 Time for UHF energy: 0.00 UMP2 correlation energy: -0.002487535159 UMP2 total energy: -0.426952074776 SCS-UMP2 total energy: -0.425285426240 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛUCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.00070576 -0.00309742 0.00003345 5.51e-04 0.01 2 1.00108735 -0.00329813 -0.00001563 5.36e-05 0.01 3 1.00129786 -0.00332389 0.00000029 5.17e-07 0.02 4 1.00131650 -0.00332453 -0.00000006 1.34e-08 0.03 5 1.00131893 -0.00332455 0.00000001 1.81e-11 0.03 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.00588728 Norm of T2: 0.03583678 Time for total: 0.03 ΛUCCSD correlation energy: -0.003324553135 ΛUCCSD total energy: -0.427789092752 SCS-ΛUCCSD total energy: -0.428221281959 Time for CC: 0.03 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛUCCSD Lagrange multipliers ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Iter SqNorm Corr.Norm Res Time 1 1.00132005 0.00131964 1.08e-07 0.00 2 1.00132058 0.00131998 1.04e-08 0.01 3 1.00132099 0.00132005 4.33e-11 0.01 Save singles Lagrange multipliers to file cc_multipliers_1 Save doubles Lagrange multipliers to file cc_multipliers_2 Norm of LM1: 0.00591963 Norm of LM2: 0.03586010 Time for ΛCC: 0.02 ΛUCCSD[T] total energy: -0.427789530093 ΛUCCSD(T) correlation energy: -0.003324996459 ΛUCCSD(T) total energy: -0.427789536076 ═══════════════════════════════════════════════════════════════ Test Summary: | Pass Total Time CC | 5 5 15.0s H2- Empty Subspace Test | 5 5 15.0s ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Iter Energy DE Res Time 1 -75.17704536 -75.17704536 3.05e+00 0.01 2 -75.93044391 -0.75339855 3.60e-01 0.02 3 -76.00267531 -0.07223140 3.29e-02 0.04 4 -76.02021081 -0.01753550 3.73e-03 0.05 5 -76.02143280 -0.00122199 2.80e-05 0.06 6 -76.02145334 -0.00002054 2.80e-06 0.11 7 -76.02145506 -0.00000173 7.35e-08 0.12 8 -76.02145512 -0.00000006 2.96e-09 0.13 9 -76.02145512 -0.00000000 1.51e-10 0.14 10 -76.02145512 -0.00000000 1.01e-12 0.15 DF-HF energy: -76.02145512435753 ═══════════════════════════════════════════════════════════════ 4:5 orbitals from DFHF orbitals 4: 0.788(O[1]1p{z}) 0.353(H1[2]1s) 0.353(H2[3]1s) -0.290(O[1]2s) -0.170(O[1]3s) 5: 0.922(O[1]1p{x}) Generating integrals Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Freezing 1 occupied orbitals norbs: 23 Reference energy: -76.02145512435754 writing fcidump DF_HF_TEST.FCIDUMP Write fcidump DF_HF_TEST.FCIDUMP ═══════════════════════════════════════════════════════════════ Time for read fcidump: 0.09 Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.316557175637236, -0.676206291158101, -0.5597308495093049, -0.49057981843916976] Time for fock matrix: 0.00 HF energy: -76.021455124358 Time for HF energy: 0.00 MP2 correlation energy: -0.204723138633 MP2 total energy: -76.226178262991 SCS-MP2 total energy: -76.222519427285 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.05248519 -0.21409704 0.00043534 1.50e-02 0.01 2 1.05783278 -0.21848335 0.00020430 1.55e-03 0.02 3 1.06195419 -0.21911034 0.00005615 9.69e-05 0.03 4 1.06308159 -0.21914956 0.00001039 6.08e-06 0.05 5 1.06331101 -0.21915089 0.00000385 5.42e-07 0.06 6 1.06335551 -0.21915055 0.00000048 7.68e-08 0.07 7 1.06337193 -0.21915037 0.00000031 6.88e-09 0.08 8 1.06337617 -0.21915027 0.00000015 4.06e-10 0.10 9 1.06337700 -0.21915025 0.00000006 2.34e-11 0.11 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.02801387 Norm of T2: 0.25018437 Time for total: 0.12 DCSD correlation energy: -0.219150245108 DCSD total energy: -76.240605369466 SCS-DCSD total energy: -76.256225664532 Time for CC: 0.12 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Occupied orbital energies: [-20.558147301806347, -1.3165571756372372, -0.6762062911581016, -0.5597308495093047, -0.4905798184391707] Reference energy: -76.021455124358 Freezing 1 occupied orbitals ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ SVD-DCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Convergence threshold: 1.0e-10 Max. iterations: 50 Core type: large Level shifts: 0.15 0.2 SVD-tolerance: 0.001 SVD-factor for 2-step: 0.01 # occupied orbitals to freeze: -1 # virtual orbitals to freeze: 0 Projected contravariant exchange: false Projection in pp-hh term: 2 Use full T2 for N^5 terms: false ─────────────────────────────────────────────────────────────── Decomposition without doubles using threshold 0.001 MP2 correlation energy: -0.2047231386328176 SVD-basis size: 73 SVD-basis size: 40 Calculating intermediates... Starting guess energy: -0.20471328720981544 Iter SqNorm Energy DE Res Time 1 1.03947467 -0.21514428 0.00015107 1.19e-02 0.91 2 1.04634471 -0.21980332 0.00001710 1.07e-03 1.37 3 1.05049563 -0.22033364 0.00005005 3.47e-05 1.72 4 1.05127217 -0.22034276 0.00001446 1.63e-06 1.83 5 1.05141011 -0.22033508 0.00000345 1.25e-07 2.10 6 1.05143269 -0.22033267 0.00000103 9.09e-09 2.37 7 1.05143820 -0.22033203 0.00000018 3.36e-10 2.57 8 1.05143862 -0.22033193 0.00000001 1.42e-11 2.68 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.02728338 Norm of T2: 0.22515381 SVD-DCSD correlation energy: -0.220331926787 SVD-DCSD total energy: -76.241787051145 SVD-DCSD corrected correlation energy: -0.220341778210 SVD-DCSD corrected total energy: -76.241796902568 SCS-SVD-DCSD total energy: -76.257732778136 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Occupied orbital energies: [-20.558147301806347, -1.3165571756372372, -0.6762062911581016, -0.5597308495093047, -0.4905798184391707] Reference energy: -76.021455124358 Freezing 1 occupied orbitals ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ SVD-DCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Convergence threshold: 1.0e-10 Max. iterations: 50 Core type: large Level shifts: 0.15 0.2 SVD-tolerance: 0.001 SVD-factor for 2-step: 0.01 # occupied orbitals to freeze: -1 # virtual orbitals to freeze: 0 Projected contravariant exchange: false Projection in pp-hh term: 2 Use full T2 for N^5 terms: true ─────────────────────────────────────────────────────────────── Decomposition without doubles using threshold 0.001 MP2 correlation energy: -0.2047231386328176 Read doubles amplitudes from file cc_amplitudes_2 SVD-basis size: 73 SVD-basis size: 40 Calculating intermediates... Starting guess energy: -0.20472313863281755 Iter SqNorm Energy DE Res Time 1 1.05248519 -0.21502422 0.00048368 1.36e-02 0.11 2 1.05832331 -0.21947226 0.00016245 1.21e-03 0.26 3 1.06236182 -0.21996841 0.00007382 4.51e-05 0.32 4 1.06319068 -0.21997212 0.00001673 2.72e-06 0.37 5 1.06335381 -0.21996598 0.00000605 2.94e-07 0.40 6 1.06338956 -0.21996263 0.00000166 4.06e-08 0.43 7 1.06340209 -0.21996169 0.00000048 2.68e-09 0.46 8 1.06340419 -0.21996145 0.00000009 1.44e-10 0.49 9 1.06340461 -0.21996138 0.00000002 5.20e-12 0.52 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.02736922 Norm of T2: 0.25031089 SVD-DCSD correlation energy: -0.219961378265 SVD-DCSD total energy: -76.241416502623 SCS-SVD-DCSD total energy: -76.257271052453 ═══════════════════════════════════════════════════════════════ ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-UHF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 24 Number of electrons: 10 Spin: 2 Number of orbitals: 24 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β orbitals:[1, 2, 3, 4] Iter Energy DE Res Time 1 -75.29699395 -75.29699395 3.36e+00 0.00 2 -75.75344956 -0.45645561 2.78e-01 0.00 3 -75.78618726 -0.03273770 1.52e-02 0.01 4 -75.79135817 -0.00517091 2.95e-03 0.01 5 -75.79191848 -0.00056031 1.09e-04 0.01 6 -75.79197858 -0.00006009 2.20e-05 0.02 7 -75.79199476 -0.00001618 1.09e-06 0.02 8 -75.79199540 -0.00000064 5.90e-08 0.02 9 -75.79199544 -0.00000004 6.26e-09 0.03 10 -75.79199545 -0.00000000 1.97e-10 0.03 11 -75.79199545 -0.00000000 6.78e-12 0.03 DF-UHF energy: -75.79199544711325 ═══════════════════════════════════════════════════════════════ Geometry: bohr O 0.000000000 0.000000000 -0.130186067 H1 0.000000000 1.489124508 1.033245507 H2 0.000000000 -1.489124508 1.033245507 Basis: Dict("ao" => "cc-pVDZ", "jkfit" => "cc-pvtz-jkfit", "mpfit" => "cc-pvdz-rifit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-UHF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 24 Number of electrons: 10 Spin: 2 Number of orbitals: 24 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β orbitals:[1, 2, 3, 4] Iter Energy DE Res Time 1 -75.29699395 -75.29699395 3.36e+00 0.00 2 -75.75344956 -0.45645561 2.78e-01 0.00 3 -75.78618726 -0.03273770 1.52e-02 0.01 4 -75.79135817 -0.00517091 2.95e-03 0.01 5 -75.79191848 -0.00056031 1.09e-04 0.01 6 -75.79197858 -0.00006009 2.20e-05 0.02 7 -75.79199476 -0.00001618 1.09e-06 0.02 8 -75.79199540 -0.00000064 5.90e-08 0.02 9 -75.79199544 -0.00000004 6.26e-09 0.02 10 -75.79199545 -0.00000000 1.97e-10 0.03 11 -75.79199545 -0.00000000 6.78e-12 0.04 DF-UHF energy: -75.79199544711325 ═══════════════════════════════════════════════════════════════ Generating integrals Number of orbitals: 24 Number of electrons: 10 Spin: 2 Number of orbitals: 24 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β orbitals:[1, 2, 3, 4] Freezing 1 occupied orbitals norbs: 23 Reference energy: -75.79199544711324 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3] Occupied α orbital energies: [-1.5640357556402105, -0.8401069794855608, -0.7836674046702282, -0.76590451851487, -0.16712995456078106] Occupied β orbital energies: [-1.3652462391212516, -0.7945152365262091, -0.690471075188139] Time for fock matrix: 0.00 UHF energy: -75.791995447113 Time for UHF energy: 0.00 UMP2 correlation energy: -0.166089543303 UMP2 total energy: -75.958084990416 SCS-UMP2 total energy: -75.954330123841 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.04163778 -0.18090296 0.00076343 1.49e-02 0.03 2 1.05038794 -0.18571767 0.00007158 1.70e-03 0.07 3 1.05565369 -0.18654879 0.00010220 1.35e-04 0.10 4 1.05718480 -0.18664038 0.00001941 1.90e-05 0.13 5 1.05770907 -0.18665627 -0.00000240 2.83e-06 0.17 6 1.05786185 -0.18665840 -0.00000072 2.67e-07 0.20 7 1.05787878 -0.18665856 -0.00000019 2.73e-08 0.24 8 1.05787726 -0.18665858 0.00000010 4.92e-09 0.27 9 1.05787456 -0.18665860 0.00000015 2.49e-10 0.31 10 1.05787386 -0.18665861 0.00000002 2.04e-11 0.35 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.03354239 Norm of T2: 0.23822000 Time for total: 0.35 UDCSD correlation energy: -0.186658605623 UDCSD total energy: -75.978654052736 SCS-UDCSD total energy: -75.995213635981 Time for CC: 0.35 ═══════════════════════════════════════════════════════════════ Geometry: bohr O 0.000000000 0.000000000 -0.130186067 H1 0.000000000 1.489124508 1.033245507 H2 0.000000000 -1.489124508 1.033245507 Basis: Dict("ao" => "cc-pVDZ", "jkfit" => "cc-pvtz-jkfit", "mpfit" => "cc-pvdz-rifit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-UHF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 24 Number of electrons: 9 Spin: 1 Number of orbitals: 24 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Iter Energy DE Res Time 1 -74.91321334 -74.91321334 8.19e+00 0.01 2 -75.60287934 -0.68966600 1.87e-01 0.02 3 -75.63145084 -0.02857150 8.60e-03 0.04 4 -75.63302270 -0.00157186 2.49e-04 0.05 5 -75.63309331 -0.00007061 5.32e-05 0.06 6 -75.63311463 -0.00002132 1.58e-05 0.07 7 -75.63312258 -0.00000796 1.90e-06 0.08 8 -75.63312354 -0.00000095 6.09e-08 0.11 9 -75.63312356 -0.00000003 1.29e-09 0.13 10 -75.63312356 -0.00000000 4.26e-11 0.14 DF-UHF energy: -75.63312356179365 ═══════════════════════════════════════════════════════════════ Generating integrals Number of orbitals: 24 Number of electrons: 9 Spin: 1 Number of orbitals: 24 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Freezing 1 occupied orbitals norbs: 23 Reference energy: -75.63312356179365 writing fcidump DF_UHF_TEST.FCIDUMP Write fcidump DF_UHF_TEST.FCIDUMP ═══════════════════════════════════════════════════════════════ UHFTime for read fcidump: 0.31 Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4] Occupied β orbitals:[1, 2, 3] Occupied α orbital energies: [-1.8882200752812377, -1.188177723167419, -1.1198240281035252, -1.0830289896382421] Occupied β orbital energies: [-1.7288842791415167, -1.1490976388756393, -1.0315481110710483] Time for fock matrix: 0.00 UHF energy: -75.633123561794 Time for UHF energy: 0.00 UMP2 correlation energy: -0.153562614626 UMP2 total energy: -75.786686176419 SCS-UMP2 total energy: -75.786371499984 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.03657781 -0.16575344 0.00056330 1.39e-02 0.03 2 1.04300838 -0.16980046 0.00009735 1.63e-03 0.06 3 1.04682823 -0.17048493 0.00009453 1.49e-04 0.09 4 1.04793186 -0.17057593 0.00001432 2.47e-05 0.12 5 1.04834680 -0.17059652 -0.00000238 4.08e-06 0.16 6 1.04847681 -0.17060047 0.00000044 3.77e-07 0.19 7 1.04849429 -0.17060089 0.00000034 3.05e-08 0.23 8 1.04849641 -0.17060091 0.00000028 4.66e-09 0.26 9 1.04849648 -0.17060092 0.00000020 4.57e-10 0.29 10 1.04849656 -0.17060092 0.00000007 5.84e-11 0.32 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.02837379 Norm of T2: 0.21838380 Time for total: 0.32 UCCSD correlation energy: -0.170600917091 UCCSD total energy: -75.803724478884 SCS-UCCSD total energy: -75.845049918657 Time for CC: 0.32 ═══════════════════════════════════════════════════════════════ Geometry: /home/pkgeval/.julia/packages/ElemCo/0YWKD/test/files/h2o.xyz Basis: Dict("ao" => "cc-pVDZ", "jkfit" => "cc-pvtz-jkfit", "mpfit" => "cc-pvdz-rifit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-MCSCF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 24 Number of electrons: 12 Spin: 2 Number of orbitals: 24 Occupied α orbitals:[1, 2, 3, 4, 5, 6, 7] Occupied β orbitals:[1, 2, 3, 4, 5] Nuclear Electronic Energy: 8.802603147279669 Hessian Type: Combined Second-Order and Super-CI Approximation Initial energy: -74.33787059128466 Initial norm of g: 3.9027119119243343 Iter Energy DE norm(g) Time trust sumx2 α microIter 1 -74.87456230 -0.53669171 2.21530972 36.14 0.632000 0.179164 2.174559 8 3 2 -75.30979491 -0.43523261 0.95833613 37.39 0.758400 0.475595 1.101974 12 3 3 -75.38434982 -0.07455491 0.41654417 37.40 0.758400 0.261466 1.000000 15 3 4 -75.39131420 -0.00696438 0.28788443 37.41 0.758400 0.101820 1.000000 4 1 5 -75.39373828 -0.00242408 0.17488147 37.41 0.758400 0.054854 1.000000 3 1 6 -75.39463097 -0.00089269 0.11230584 37.42 0.758400 0.037782 1.000000 3 1 7 -75.39498872 -0.00035775 0.07141945 37.43 0.758400 0.023223 1.000000 4 1 8 -75.39512965 -0.00014093 0.04643932 37.44 0.758400 0.014830 1.000000 4 1 9 -75.39519007 -0.00006042 0.02988714 37.44 0.758400 0.009590 1.000000 3 1 10 -75.39521558 -0.00002551 0.01873634 37.45 0.758400 0.006263 1.000000 3 1 11 -75.39522541 -0.00000983 0.01206042 37.46 0.758400 0.003939 1.000000 4 1 12 -75.39522943 -0.00000402 0.00779901 37.47 0.758400 0.002492 1.000000 4 1 13 -75.39523113 -0.00000170 0.00503869 37.47 0.758400 0.001643 1.000000 3 1 14 -75.39523186 -0.00000073 0.00315226 37.48 0.758400 0.001054 1.000000 3 1 15 -75.39523214 -0.00000028 0.00203127 37.49 0.758400 0.000664 1.000000 4 1 16 -75.39523225 -0.00000011 0.00131266 37.50 0.758400 0.000454 1.000000 4 1 17 -75.39523230 -0.00000005 0.00084844 37.50 0.758400 0.000395 1.000000 3 1 18 -75.39523232 -0.00000002 0.00053066 37.51 0.758400 0.000180 1.000000 3 1 19 -75.39523233 -0.00000001 0.00034199 37.52 0.758400 0.000112 1.000000 4 1 20 -75.39523233 -0.00000000 0.00022098 37.53 0.758400 0.000192 1.000000 4 1 21 -75.39523233 -0.00000000 0.00014284 37.53 0.758400 0.000295 1.000000 3 1 22 -75.39523233 -0.00000000 0.00008934 37.54 0.758400 0.000049 1.000000 3 1 23 -75.39523233 -0.00000000 0.00005758 37.55 0.758400 0.000020 1.000000 4 1 24 -75.39523233 -0.00000000 0.00003720 37.56 0.758400 0.000184 1.000000 4 1 25 -75.39523233 -0.00000000 0.00002405 37.56 0.758400 0.000299 1.000000 3 1 26 -75.39523233 -0.00000000 0.00001504 37.57 0.758400 0.000048 1.000000 3 1 27 -75.39523233 -0.00000000 0.00000969 37.66 0.758400 0.000031 1.000000 4 1 28 -75.39523233 -0.00000000 0.00000627 37.66 0.758400 0.000535 1.000000 3 1 Convergent! Test Summary: | Pass Total Time DF | 12 12 1m57.1s DF-HF Closed-Shell Test | 7 7 25.6s DF-HF Open-Shell Test | 4 4 2.3s DF-MCSCF HIGH-SPIN OPEN SHELL Test | 1 1 1m28.9s Geometry: bohr O 0.000000000 0.000000000 -0.130186067 H1 0.000000000 1.489124508 1.033245507 H2 0.000000000 -1.489124508 1.033245507 Basis: Dict("ao" => "cc-pVDZ", "jkfit" => "cc-pvtz-jkfit", "mpfit" => "cc-pvdz-rifit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Iter Energy DE Res Time 1 -75.17704536 -75.17704536 3.05e+00 0.00 2 -75.93044391 -0.75339855 3.60e-01 0.01 3 -76.00267531 -0.07223140 3.29e-02 0.01 4 -76.02021081 -0.01753550 3.73e-03 0.01 5 -76.02143280 -0.00122199 2.80e-05 0.01 6 -76.02145334 -0.00002054 2.80e-06 0.02 7 -76.02145506 -0.00000173 7.35e-08 0.02 8 -76.02145512 -0.00000006 2.96e-09 0.02 9 -76.02145512 -0.00000000 1.51e-10 0.03 10 -76.02145512 -0.00000000 1.01e-12 0.03 DF-HF energy: -76.02145512435744 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Occupied orbital energies: [-20.558147301807896, -1.3165571756378156, -0.6762062911581774, -0.5597308495101571, -0.4905798184402493] Reference energy: -76.021455124357 Freezing 1 occupied orbitals ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ SVD-DCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Convergence threshold: 1.0e-10 Max. iterations: 50 Core type: large Level shifts: 0.15 0.2 SVD-tolerance: 0.001 SVD-factor for 2-step: 0.01 # occupied orbitals to freeze: -1 # virtual orbitals to freeze: 0 Projected contravariant exchange: false Projection in pp-hh term: 2 Use full T2 for N^5 terms: false ─────────────────────────────────────────────────────────────── Decomposition without doubles using threshold 0.001 MP2 correlation energy: -0.20472313863271735 SVD-basis size: 73 SVD-basis size: 40 Calculating intermediates... Starting guess energy: -0.204713287209716 Iter SqNorm Energy DE Res Time 1 1.03947467 -0.21514428 0.00015107 1.19e-02 0.05 2 1.04634471 -0.21980332 0.00001710 1.07e-03 0.93 3 1.05049563 -0.22033364 0.00005005 3.47e-05 1.16 4 1.05127217 -0.22034276 0.00001446 1.63e-06 1.28 5 1.05141011 -0.22033508 0.00000345 1.25e-07 1.45 6 1.05143269 -0.22033267 0.00000103 9.09e-09 1.56 7 1.05143820 -0.22033203 0.00000018 3.36e-10 1.69 8 1.05143862 -0.22033193 0.00000001 1.42e-11 1.88 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.02728338 Norm of T2: 0.22515381 SVD-DCSD correlation energy: -0.220331926787 SVD-DCSD total energy: -76.241787051144 SVD-DCSD corrected correlation energy: -0.220341778210 SVD-DCSD corrected total energy: -76.241796902568 SCS-SVD-DCSD total energy: -76.257732778136 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Occupied orbital energies: [-20.558147301807896, -1.3165571756378156, -0.6762062911581774, -0.5597308495101571, -0.4905798184402493] Reference energy: -76.021455124357 Freezing 1 occupied orbitals ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ SVD-DCD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Convergence threshold: 1.0e-10 Max. iterations: 50 Core type: large Level shifts: 0.15 0.2 SVD-tolerance: 0.001 SVD-factor for 2-step: 0.01 # occupied orbitals to freeze: -1 # virtual orbitals to freeze: 0 Projected contravariant exchange: false Projection in pp-hh term: 2 Use full T2 for N^5 terms: false ─────────────────────────────────────────────────────────────── Decomposition without doubles using threshold 0.001 MP2 correlation energy: -0.20472313863271735 SVD-basis size: 73 SVD-basis size: 40 Calculating intermediates... Starting guess energy: -0.204713287209716 Iter SqNorm Energy DE Res Time 1 1.03947467 -0.21514428 0.00015108 9.90e-03 0.02 2 1.04601821 -0.21875716 -0.00024325 8.40e-04 0.04 3 1.04933777 -0.21929487 -0.00000954 1.65e-05 0.06 4 1.04978868 -0.21932144 0.00000009 2.98e-07 0.09 5 1.04983065 -0.21932132 0.00000009 4.19e-09 0.13 6 1.04983142 -0.21932115 -0.00000002 5.20e-11 0.16 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.00000000 Norm of T2: 0.22322953 SVD-DCD correlation energy: -0.219321148372 SVD-DCD total energy: -76.240776272730 SVD-DCD corrected correlation energy: -0.219330999795 SVD-DCD corrected total energy: -76.240786124153 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Occupied orbital energies: [-20.558147301807896, -1.3165571756378156, -0.6762062911581774, -0.5597308495101571, -0.4905798184402493] Reference energy: -76.021455124357 Freezing 1 occupied orbitals ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ SVD-DCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Convergence threshold: 1.0e-10 Max. iterations: 50 Core type: large Level shifts: 0.15 0.2 SVD-tolerance: 0.001 SVD-factor for 2-step: 0.01 # occupied orbitals to freeze: -1 # virtual orbitals to freeze: 0 Projected contravariant exchange: true Projection in pp-hh term: 2 Use full T2 for N^5 terms: false ─────────────────────────────────────────────────────────────── Decomposition without doubles using threshold 0.001 MP2 correlation energy: -0.20472313863271735 SVD-basis size: 73 SVD-basis size: 40 Calculating intermediates... Starting guess energy: -0.204713287209716 Iter SqNorm Energy DE Res Time 1 1.03947467 -0.21515792 0.00014790 1.23e-02 0.09 2 1.04641141 -0.21991713 0.00005100 1.09e-03 0.20 3 1.05061107 -0.22042506 0.00005400 3.58e-05 0.29 4 1.05139820 -0.22043383 0.00001424 1.75e-06 0.38 5 1.05154207 -0.22042687 0.00000334 1.41e-07 0.43 6 1.05156693 -0.22042469 0.00000113 1.08e-08 0.54 7 1.05157282 -0.22042406 0.00000021 4.03e-10 0.60 8 1.05157348 -0.22042392 0.00000000 1.45e-11 0.70 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.02823503 Norm of T2: 0.22533588 SVD-DCSD correlation energy: -0.220423917057 SVD-DCSD total energy: -76.241879041414 SVD-DCSD corrected correlation energy: -0.220433768480 SVD-DCSD corrected total energy: -76.241888892837 SCS-SVD-DCSD total energy: -76.257828173169 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Occupied orbital energies: [-20.558147301807896, -1.3165571756378156, -0.6762062911581774, -0.5597308495101571, -0.4905798184402493] Reference energy: -76.021455124357 Freezing 1 occupied orbitals ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ SVD-DCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Convergence threshold: 1.0e-10 Max. iterations: 50 Core type: large Level shifts: 0.15 0.2 SVD-tolerance: 0.001 SVD-factor for 2-step: 0.01 # occupied orbitals to freeze: -1 # virtual orbitals to freeze: 0 Projected contravariant exchange: false Projection in pp-hh term: 2 Use full T2 for N^5 terms: true ─────────────────────────────────────────────────────────────── Decomposition without doubles using threshold 0.001 MP2 correlation energy: -0.20472313863271735 Read doubles amplitudes from file cc_amplitudes_2 SVD-basis size: 73 SVD-basis size: 40 Calculating intermediates... Starting guess energy: -0.20472313863271732 Iter SqNorm Energy DE Res Time 1 1.05248519 -0.21502422 0.00048368 1.36e-02 0.07 2 1.05832331 -0.21947226 0.00016245 1.21e-03 0.13 3 1.06236182 -0.21996841 0.00007382 4.51e-05 0.19 4 1.06319068 -0.21997212 0.00001673 2.72e-06 0.29 5 1.06335381 -0.21996598 0.00000605 2.94e-07 0.39 6 1.06338956 -0.21996263 0.00000166 4.06e-08 0.49 7 1.06340209 -0.21996169 0.00000048 2.68e-09 0.65 8 1.06340419 -0.21996145 0.00000009 1.44e-10 0.80 9 1.06340461 -0.21996138 0.00000002 5.20e-12 0.89 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.02736922 Norm of T2: 0.25031089 SVD-DCSD correlation energy: -0.219961378265 SVD-DCSD total energy: -76.241416502623 SCS-SVD-DCSD total energy: -76.257271052453 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Occupied orbital energies: [-20.558147301807896, -1.3165571756378156, -0.6762062911581774, -0.5597308495101571, -0.4905798184402493] Reference energy: -76.021455124357 Freezing 1 occupied orbitals ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ SVD-DCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Convergence threshold: 1.0e-10 Max. iterations: 50 Core type: large Level shifts: 0.15 0.2 SVD-tolerance: 0.001 SVD-factor for 2-step: 0.01 # occupied orbitals to freeze: -1 # virtual orbitals to freeze: 0 Projected contravariant exchange: false Projection in pp-hh term: 0 Use full T2 for N^5 terms: true ─────────────────────────────────────────────────────────────── Decomposition without doubles using threshold 0.001 MP2 correlation energy: -0.20472313863271735 Read doubles amplitudes from file cc_amplitudes_2 SVD-basis size: 73 SVD-basis size: 40 Calculating intermediates... Starting guess energy: -0.21998170433043623 Iter SqNorm Energy DE Res Time 1 1.06265550 -0.21909131 -0.00021933 2.57e-03 0.13 2 1.06231388 -0.22016501 0.00038564 1.44e-04 0.19 3 1.06292604 -0.22012051 0.00011450 1.23e-05 0.26 4 1.06325663 -0.22007270 0.00002019 1.20e-06 0.33 5 1.06335522 -0.22006557 0.00000346 2.07e-07 0.38 6 1.06339385 -0.22006293 0.00000000 2.11e-08 0.43 7 1.06340279 -0.22006220 -0.00000032 1.21e-09 0.50 8 1.06340354 -0.22006204 -0.00000008 7.22e-11 0.55 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.02731130 Norm of T2: 0.25031506 SVD-DCSD correlation energy: -0.220062044712 SVD-DCSD total energy: -76.241517169070 SCS-SVD-DCSD total energy: -76.257386033260 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Occupied orbital energies: [-20.558147301807896, -1.3165571756378156, -0.6762062911581774, -0.5597308495101571, -0.4905798184402493] Reference energy: -76.021455124357 Freezing 1 occupied orbitals ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ SVD-DCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Convergence threshold: 1.0e-10 Max. iterations: 50 Core type: large Level shifts: 0.15 0.2 SVD-tolerance: 0.001 SVD-factor for 2-step: 0.01 # occupied orbitals to freeze: -1 # virtual orbitals to freeze: 0 Projected contravariant exchange: false Projection in pp-hh term: 1 Use full T2 for N^5 terms: true ─────────────────────────────────────────────────────────────── Decomposition without doubles using threshold 0.001 MP2 correlation energy: -0.20472313863271735 Read doubles amplitudes from file cc_amplitudes_2 SVD-basis size: 73 SVD-basis size: 40 Calculating intermediates... Starting guess energy: -0.22008255641367658 Iter SqNorm Energy DE Res Time 1 1.06265710 -0.21908270 -0.00028680 2.95e-03 0.04 2 1.06222499 -0.22019230 0.00038384 1.39e-04 0.12 3 1.06283042 -0.22012828 0.00011105 1.35e-05 0.17 4 1.06317751 -0.22008023 0.00001783 1.22e-06 0.32 5 1.06328151 -0.22007316 0.00000234 2.19e-07 0.45 6 1.06332209 -0.22007019 0.00000009 1.61e-08 0.49 7 1.06332882 -0.22006936 -0.00000006 5.75e-10 0.56 8 1.06332823 -0.22006936 -0.00000001 3.19e-11 0.62 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.02781555 Norm of T2: 0.25010902 SVD-DCSD correlation energy: -0.220069358698 SVD-DCSD total energy: -76.241524483055 SCS-SVD-DCSD total energy: -76.257401605206 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Occupied orbital energies: [-20.558147301807896, -1.3165571756378156, -0.6762062911581774, -0.5597308495101571, -0.4905798184402493] Reference energy: -76.021455124357 Freezing 1 occupied orbitals ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ SVD-DCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Convergence threshold: 1.0e-10 Max. iterations: 50 Core type: large Level shifts: 0.15 0.2 SVD-tolerance: 0.001 SVD-factor for 2-step: 0.01 # occupied orbitals to freeze: -1 # virtual orbitals to freeze: 0 Projected contravariant exchange: false Projection in pp-hh term: 2 Use full T2 for N^5 terms: true ─────────────────────────────────────────────────────────────── Decomposition without doubles using threshold 0.001 MP2 correlation energy: -0.20472313863271735 Read doubles amplitudes from file cc_amplitudes_2 SVD-basis size: 73 SVD-basis size: 40 Calculating intermediates... Starting guess energy: -0.22009113584525566 Iter SqNorm Energy DE Res Time 1 1.06255435 -0.21891829 -0.00019005 3.01e-03 0.07 2 1.06222183 -0.22007384 0.00038198 1.45e-04 0.18 3 1.06294226 -0.22001519 0.00009887 1.20e-05 0.28 4 1.06327818 -0.21996957 0.00001616 9.54e-07 0.36 5 1.06336359 -0.21996413 0.00000239 1.73e-07 0.45 6 1.06339781 -0.21996215 -0.00000018 1.38e-08 0.52 7 1.06340524 -0.21996142 -0.00000008 4.53e-10 0.66 8 1.06340480 -0.21996138 -0.00000000 2.40e-11 0.71 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.02736870 Norm of T2: 0.25031131 SVD-DCSD correlation energy: -0.219961377178 SVD-DCSD total energy: -76.241416501535 SCS-SVD-DCSD total energy: -76.257271047901 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Occupied orbital energies: [-20.558147301807896, -1.3165571756378156, -0.6762062911581774, -0.5597308495101571, -0.4905798184402493] Reference energy: -76.021455124357 Freezing 1 occupied orbitals ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ SVD-DCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Convergence threshold: 1.0e-10 Max. iterations: 50 Core type: large Level shifts: 0.15 0.2 SVD-tolerance: 0.001 SVD-factor for 2-step: 0.01 # occupied orbitals to freeze: -1 # virtual orbitals to freeze: 0 Projected contravariant exchange: false Projection in pp-hh term: 3 Use full T2 for N^5 terms: true ─────────────────────────────────────────────────────────────── Decomposition without doubles using threshold 0.001 MP2 correlation energy: -0.20472313863271735 Read doubles amplitudes from file cc_amplitudes_2 SVD-basis size: 73 SVD-basis size: 40 Calculating intermediates... Starting guess energy: -0.2199817220843298 Iter SqNorm Energy DE Res Time 1 1.06265555 -0.21895697 -0.00029088 2.95e-03 0.07 2 1.06221368 -0.22018527 0.00036896 1.55e-04 0.13 3 1.06289590 -0.22012342 0.00010077 1.48e-05 0.20 4 1.06323616 -0.22007888 0.00001757 1.33e-06 0.36 5 1.06333693 -0.22007255 0.00000201 2.36e-07 0.43 6 1.06337510 -0.22007020 -0.00000000 2.25e-08 0.51 7 1.06338323 -0.22006925 0.00000020 1.08e-09 0.56 8 1.06338255 -0.22006917 0.00000001 4.43e-11 0.61 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.02796439 Norm of T2: 0.25020100 SVD-DCSD correlation energy: -0.220069165299 SVD-DCSD total energy: -76.241524289657 SCS-SVD-DCSD total energy: -76.257392967834 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Occupied orbital energies: [-20.558147301807896, -1.3165571756378156, -0.6762062911581774, -0.5597308495101571, -0.4905798184402493] Reference energy: -76.021455124357 Freezing 1 occupied orbitals ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ SVD-DCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Convergence threshold: 1.0e-10 Max. iterations: 50 Core type: large Level shifts: 0.15 0.2 SVD-tolerance: 0.001 SVD-factor for 2-step: 0.01 # occupied orbitals to freeze: -1 # virtual orbitals to freeze: 0 Projected contravariant exchange: false Projection in pp-hh term: 3 Use full T2 for N^5 terms: true ─────────────────────────────────────────────────────────────── Decomposition with doubles using threshold 0.001 Read doubles amplitudes from file cc_amplitudes_2 decompose full doubles (can be slow!) SVD-basis size: 39 Calculating intermediates... Starting guess energy: -0.22009106517632054 Iter SqNorm Energy DE Res Time 1 1.06260061 -0.21906278 -0.00034289 3.57e-03 0.06 2 1.06230139 -0.22036139 0.00038922 1.61e-04 0.15 3 1.06302544 -0.22029796 0.00010010 1.69e-05 0.21 4 1.06340370 -0.22024869 0.00001703 1.50e-06 0.29 5 1.06350457 -0.22024183 0.00000287 2.60e-07 0.34 6 1.06354205 -0.22023945 0.00000035 2.40e-08 0.41 7 1.06355056 -0.22023862 0.00000042 2.19e-09 0.48 8 1.06355097 -0.22023851 0.00000014 1.95e-10 0.53 9 1.06355157 -0.22023845 0.00000001 1.37e-11 0.59 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Norm of T1: 0.02811063 Norm of T2: 0.25052218 SVD-DCSD correlation energy: -0.220238449368 SVD-DCSD total energy: -76.241693573726 SCS-SVD-DCSD total energy: -76.257581117743 ═══════════════════════════════════════════════════════════════ Test Summary: | Pass Total Time SVD | 9 9 10.0s SVD-DCSD Closed-Shell Test | 9 9 9.9s ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ using ElemCo using LinearAlgebra @testset "H2O Molpro Import Test" begin epsilon = 1.e-8 @print_input geometry = "bohr O 0.000000000 0.000000000 -0.130186067 H1 0.000000000 1.489124508 1.033245507 H2 0.000000000 -1.489124508 1.033245507" basis = "v5z" matropfile = joinpath(@__DIR__,"files","orbs.matrop") orbs = @import_matrix matropfile basisset = ElemCo.generate_basis(EC) overlap = ElemCo.Integrals.overlap(basisset) unity = orbs'*overlap*orbs nao = size(unity, 1) @test isapprox(unity, Matrix{Float64}(I, nao, nao), atol=epsilon) end ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Geometry: bohr O 0.000000000 0.000000000 -0.130186067 H1 0.000000000 1.489124508 1.033245507 H2 0.000000000 -1.489124508 1.033245507 Basis: v5z Importing Molpro orbitals from /home/pkgeval/.julia/packages/ElemCo/0YWKD/test/files/orbs.matrop Test Summary: | Pass Total Time Interface | 1 1 1.8s H2O Molpro Import Test | 1 1 1.8s Test Summary: | Pass Total Time Unit-tests | 2 2 0.0s parse_orbstring | 2 2 0.0s Test Summary: |Time Props | None 0.0s Test Summary: |Time DMRG | None 0.0s Test Summary: |Time High-order CC | None 0.0s Testing ElemCo tests passed Testing completed after 1243.76s PkgEval succeeded after 1699.1s