Package evaluation of ElemCo on Julia 1.13.0-DEV.853 (3e868b27cf*) started at 2025-07-17T05:20:44.830 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Set-up completed after 8.25s ################################################################################ # Installation # Installing ElemCo... Resolving package versions... Updating `~/.julia/environments/v1.13/Project.toml` [094d408e] + ElemCo v0.14.1 Updating `~/.julia/environments/v1.13/Manifest.toml` [d9ae4b7f] + Buffers v0.2.0 [34da2185] + Compat v4.17.0 [ffbed154] + DocStringExtensions v0.9.5 [094d408e] + ElemCo v0.14.1 [5789e2e9] + FileIO v1.17.0 [f67ccb44] + HDF5 v0.17.2 [692b3bcd] + JLLWrappers v1.7.0 [8ac3fa9e] + LRUCache v1.6.2 [33e6dc65] + MKL v0.9.0 [3da0fdf6] + MPIPreferences v0.1.11 [15e1cf62] + NPZ v0.4.3 [bac558e1] + OrderedCollections v1.8.1 [65ce6f38] + PackageExtensionCompat v1.0.2 [aea7be01] + PrecompileTools v1.3.2 [21216c6a] + Preferences v1.4.3 [43287f4e] + PtrArrays v1.3.0 [ae029012] + Requires v1.3.1 [90137ffa] + StaticArrays v1.9.14 [1e83bf80] + StaticArraysCore v1.4.3 [5e0ebb24] + Strided v2.3.2 [4db3bf67] + StridedViews v0.4.1 [6aa20fa7] + TensorOperations v5.2.0 [9d95972d] + TupleTools v1.6.0 [409d34a3] + VectorInterface v0.5.0 [72c71f33] + XML v0.3.5 [a5390f91] + ZipFile v0.10.1 [0234f1f7] + HDF5_jll v1.14.6+0 [e33a78d0] + Hwloc_jll v2.12.1+0 [1d5cc7b8] + IntelOpenMP_jll v2025.0.4+0 [856f044c] + MKL_jll v2025.0.1+1 [7cb0a576] + MPICH_jll v4.3.1+0 [f1f71cc9] + MPItrampoline_jll v5.5.4+0 [9237b28f] + MicrosoftMPI_jll v10.1.4+3 [fe0851c0] + OpenMPI_jll v5.0.8+0 [477f73a3] + libaec_jll v1.1.3+0 [574b78ca] + libcint_jll v6.1.2+1 [1317d2d5] + oneTBB_jll v2022.0.0+0 [0dad84c5] + ArgTools v1.1.2 [56f22d72] + Artifacts v1.11.0 [2a0f44e3] + Base64 v1.11.0 [ade2ca70] + Dates v1.11.0 [f43a241f] + Downloads v1.7.0 [7b1f6079] + FileWatching v1.11.0 [b77e0a4c] + InteractiveUtils v1.11.0 [ac6e5ff7] + JuliaSyntaxHighlighting v1.12.0 [4af54fe1] + LazyArtifacts v1.11.0 [b27032c2] + LibCURL v0.6.4 [76f85450] + LibGit2 v1.11.0 [8f399da3] + Libdl v1.11.0 [37e2e46d] + LinearAlgebra v1.12.0 [56ddb016] + Logging v1.11.0 [d6f4376e] + Markdown v1.11.0 [a63ad114] + Mmap v1.11.0 [ca575930] + NetworkOptions v1.3.0 [44cfe95a] + Pkg v1.13.0 [de0858da] + Printf v1.11.0 [9a3f8284] + Random v1.11.0 [ea8e919c] + SHA v0.7.0 [9e88b42a] + Serialization v1.11.0 [f489334b] + StyledStrings v1.11.0 [fa267f1f] + TOML v1.0.3 [a4e569a6] + Tar v1.10.0 [8dfed614] + Test v1.11.0 [cf7118a7] + UUIDs v1.11.0 [4ec0a83e] + Unicode v1.11.0 [e66e0078] + CompilerSupportLibraries_jll v1.3.0+1 [deac9b47] + LibCURL_jll v8.14.1+1 [e37daf67] + LibGit2_jll v1.9.1+0 [29816b5a] + LibSSH2_jll v1.11.3+1 [14a3606d] + MozillaCACerts_jll v2025.5.20 [4536629a] + OpenBLAS_jll v0.3.29+0 [458c3c95] + OpenSSL_jll v3.5.1+0 [efcefdf7] + PCRE2_jll v10.45.0+0 [83775a58] + Zlib_jll v1.3.1+2 [8e850b90] + libblastrampoline_jll v5.13.1+0 [8e850ede] + nghttp2_jll v1.65.0+0 [3f19e933] + p7zip_jll v17.5.0+2 Installation completed after 8.54s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompilation completed after 661.71s ################################################################################ # Testing # Testing ElemCo Status `/tmp/jl_0tUjeW/Project.toml` [a963bdd2] AtomsBase v0.5.1 [d9ae4b7f] Buffers v0.2.0 [ffbed154] DocStringExtensions v0.9.5 [094d408e] ElemCo v0.14.1 [f67ccb44] HDF5 v0.17.2 [0d1a4710] ITensorMPS v0.3.18 [9136182c] ITensors v0.9.7 [33e6dc65] MKL v0.9.0 [15e1cf62] NPZ v0.4.3 [aea7be01] PrecompileTools v1.3.2 [90137ffa] StaticArrays v1.9.14 [4db3bf67] StridedViews v0.4.1 [6aa20fa7] TensorOperations v5.2.0 [1986cc42] Unitful v1.23.1 [a7773ee8] UnitfulAtomic v1.0.0 [72c71f33] XML v0.3.5 [574b78ca] libcint_jll v6.1.2+1 [ade2ca70] Dates v1.11.0 [37e2e46d] LinearAlgebra v1.12.0 [a63ad114] Mmap v1.11.0 [de0858da] Printf v1.11.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_0tUjeW/Manifest.toml` [7d9f7c33] Accessors v0.1.42 [79e6a3ab] Adapt v4.3.0 [dce04be8] ArgCheck v2.5.0 [4fba245c] ArrayInterface v7.19.0 [4c555306] ArrayLayouts v1.11.1 [a963bdd2] AtomsBase v0.5.1 [198e06fe] BangBang v0.4.4 [9718e550] Baselet v0.1.1 [c3b6d118] BitIntegers v0.3.5 [8e7c35d0] BlockArrays v1.7.0 [d9ae4b7f] Buffers v0.2.0 [d360d2e6] ChainRulesCore v1.25.2 [f70d9fcc] CommonWorldInvalidations v1.0.0 [34da2185] Compat v4.17.0 [a33af91c] CompositionsBase v0.1.2 [187b0558] ConstructionBase v1.6.0 [9a962f9c] DataAPI v1.16.0 [e2d170a0] DataValueInterfaces v1.0.0 [244e2a9f] DefineSingletons v0.1.2 [85a47980] Dictionaries v0.4.5 [ffbed154] DocStringExtensions v0.9.5 [094d408e] ElemCo v0.14.1 [da5c29d0] EllipsisNotation v1.8.0 [e2ba6199] ExprTools v0.1.10 [e189563c] ExternalDocstrings v0.1.1 [5789e2e9] FileIO v1.17.0 [1a297f60] FillArrays v1.13.0 [41a02a25] Folds v0.2.10 [d9f16b24] Functors v0.5.2 [f67ccb44] HDF5 v0.17.2 [f0d1745a] HalfIntegers v1.6.0 [0d1a4710] ITensorMPS v0.3.18 [9136182c] ITensors v0.9.7 [615f187c] IfElse v0.1.1 [313cdc1a] Indexing v1.1.1 [22cec73e] InitialValues v0.3.1 [842dd82b] InlineStrings v1.4.4 [3587e190] InverseFunctions v0.1.17 [28f27b66] IsApprox v2.0.0 [82899510] IteratorInterfaceExtensions v1.0.0 [692b3bcd] JLLWrappers v1.7.0 [0b1a1467] KrylovKit v0.9.5 [8ac3fa9e] LRUCache v1.6.2 [33e6dc65] MKL v0.9.0 [3da0fdf6] MPIPreferences v0.1.11 [1914dd2f] MacroTools v0.5.16 [128add7d] MicroCollections v0.2.0 [23ae76d9] NDTensors v0.4.9 [15e1cf62] NPZ v0.4.3 [bac558e1] OrderedCollections v1.8.1 [65ce6f38] PackageExtensionCompat v1.0.2 [7b2266bf] PeriodicTable v1.2.1 [aea7be01] PrecompileTools v1.3.2 [21216c6a] Preferences v1.4.3 [43287f4e] PtrArrays v1.3.0 [42d2dcc6] Referenceables v0.1.3 [ae029012] Requires v1.3.1 [d3ce8812] SerializedElementArrays v0.1.0 [efcf1570] Setfield v1.1.2 [699a6c99] SimpleTraits v0.9.4 [03a91e81] SplitApplyCombine v1.2.3 [171d559e] SplittablesBase v0.1.15 [aedffcd0] Static v1.2.0 [0d7ed370] StaticArrayInterface v1.8.0 [90137ffa] StaticArrays v1.9.14 [1e83bf80] StaticArraysCore v1.4.3 [5e0ebb24] Strided v2.3.2 [4db3bf67] StridedViews v0.4.1 [3783bdb8] TableTraits v1.0.1 [bd369af6] Tables v1.12.1 [6aa20fa7] TensorOperations v5.2.0 [24d252fe] ThreadedScans v0.1.0 [a759f4b9] TimerOutputs v0.5.29 [28d57a85] Transducers v0.4.84 [9d95972d] TupleTools v1.6.0 ⌅ [7e5a90cf] TypeParameterAccessors v0.3.10 [1986cc42] Unitful v1.23.1 [a7773ee8] UnitfulAtomic v1.0.0 [409d34a3] VectorInterface v0.5.0 [72c71f33] XML v0.3.5 [bd1ec220] Zeros v0.3.0 [a5390f91] ZipFile v0.10.1 [0234f1f7] HDF5_jll v1.14.6+0 [e33a78d0] Hwloc_jll v2.12.1+0 [1d5cc7b8] IntelOpenMP_jll v2025.0.4+0 [856f044c] MKL_jll v2025.0.1+1 [7cb0a576] MPICH_jll v4.3.1+0 [f1f71cc9] MPItrampoline_jll v5.5.4+0 [9237b28f] MicrosoftMPI_jll v10.1.4+3 [fe0851c0] OpenMPI_jll v5.0.8+0 [477f73a3] libaec_jll v1.1.3+0 [574b78ca] libcint_jll v6.1.2+1 [1317d2d5] oneTBB_jll v2022.0.0+0 [0dad84c5] ArgTools v1.1.2 [56f22d72] Artifacts v1.11.0 [2a0f44e3] Base64 v1.11.0 [ade2ca70] Dates v1.11.0 [8ba89e20] Distributed v1.11.0 [f43a241f] Downloads v1.7.0 [7b1f6079] FileWatching v1.11.0 [9fa8497b] Future v1.11.0 [b77e0a4c] InteractiveUtils v1.11.0 [ac6e5ff7] JuliaSyntaxHighlighting v1.12.0 [4af54fe1] LazyArtifacts v1.11.0 [b27032c2] LibCURL v0.6.4 [76f85450] LibGit2 v1.11.0 [8f399da3] Libdl v1.11.0 [37e2e46d] LinearAlgebra v1.12.0 [56ddb016] Logging v1.11.0 [d6f4376e] Markdown v1.11.0 [a63ad114] Mmap v1.11.0 [ca575930] NetworkOptions v1.3.0 [44cfe95a] Pkg v1.13.0 [de0858da] Printf v1.11.0 [9a3f8284] Random v1.11.0 [ea8e919c] SHA v0.7.0 [9e88b42a] Serialization v1.11.0 [6462fe0b] Sockets v1.11.0 [2f01184e] SparseArrays v1.12.0 [f489334b] StyledStrings v1.11.0 [fa267f1f] TOML v1.0.3 [a4e569a6] Tar v1.10.0 [8dfed614] Test v1.11.0 [cf7118a7] UUIDs v1.11.0 [4ec0a83e] Unicode v1.11.0 [e66e0078] CompilerSupportLibraries_jll v1.3.0+1 [deac9b47] LibCURL_jll v8.14.1+1 [e37daf67] LibGit2_jll v1.9.1+0 [29816b5a] LibSSH2_jll v1.11.3+1 [14a3606d] MozillaCACerts_jll v2025.5.20 [4536629a] OpenBLAS_jll v0.3.29+0 [458c3c95] OpenSSL_jll v3.5.1+0 [efcefdf7] PCRE2_jll v10.45.0+0 [bea87d4a] SuiteSparse_jll v7.10.1+0 [83775a58] Zlib_jll v1.3.1+2 [8e850b90] libblastrampoline_jll v5.13.1+0 [8e850ede] nghttp2_jll v1.65.0+0 [3f19e933] p7zip_jll v17.5.0+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: 0.14.1 Git hash: unknown Website: elem.co.il Julia version: 1.13.0-DEV.853 BLAS threads: 1 OpenMP threads: 1 Hostname: ElemCo-primary-XrSgQhZC Scratch directory: /tmp Date: 2025-07-17 05:32:46 ╭──────────────────────────────╮ │ ╭─────────────╮ ├─╮ │ 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 = -0.330053201279 + EHF_test EDC_CCSDT_test = -0.330450039481 + 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-4 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: 1.15 HF energy: -75.645764593319 Time for HF energy: 1.67 MP2 correlation energy: -0.287815831325 MP2 total energy: -75.933580424644 SCS-MP2 total energy: -75.937115073457 Time for MP2: 0.36 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ CCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.16255537 -0.26670073 -0.00154065 6.26e-02 1.45 2 1.16168300 -0.29812131 0.00896825 8.23e-03 3.36 3 1.20928824 -0.30537247 0.00141929 3.21e-03 3.38 4 1.27692371 -0.31047271 0.00050103 4.38e-04 3.39 5 1.31117337 -0.31103337 0.00033895 7.40e-05 3.41 6 1.31787326 -0.31121226 0.00001559 3.05e-05 3.42 7 1.32295129 -0.31139067 -0.00005982 6.57e-06 3.44 8 1.32522900 -0.31146533 -0.00001698 7.74e-07 3.45 9 1.32567806 -0.31149007 -0.00000165 1.04e-07 3.47 10 1.32570513 -0.31149437 -0.00000318 1.74e-08 3.49 11 1.32572354 -0.31149586 -0.00000249 3.01e-09 3.50 12 1.32572334 -0.31149642 -0.00000182 6.62e-10 3.52 13 1.32572155 -0.31149670 -0.00000084 1.02e-10 3.53 14 1.32571740 -0.31149683 -0.00000045 1.77e-11 3.55 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.01608098 |T2|²: 0.30963641 Time for total: 3.71 CCSD correlation energy: -0.311496830340 CCSD total energy: -75.957261423659 SCS-CCSD total energy: -76.036536157849 Time for CC: 3.71 CCSD[T] total energy: -75.975952849151 CCSD(T) correlation energy: -0.329259683660 CCSD(T) total energy: -75.975024276980 Time for (T): 0.39 Time for ground state CC: 8.07 ═══════════════════════════════════════════════════════════════ 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 0.03 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 0.09 7 1.32295129 -0.31139067 -0.00005982 6.57e-06 0.11 8 1.32522900 -0.31146533 -0.00001698 7.74e-07 0.12 9 1.32567806 -0.31149007 -0.00000165 1.04e-07 0.15 10 1.32570513 -0.31149437 -0.00000318 1.74e-08 0.16 11 1.32572354 -0.31149586 -0.00000249 3.01e-09 0.18 12 1.32572334 -0.31149642 -0.00000182 6.62e-10 0.19 13 1.32572155 -0.31149670 -0.00000084 1.02e-10 0.21 14 1.32571740 -0.31149683 -0.00000045 1.77e-11 0.23 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.01608098 |T2|²: 0.30963641 Time for total: 0.23 ΛCCSD correlation energy: -0.311496830340 ΛCCSD total energy: -75.957261423659 SCS-ΛCCSD total energy: -76.036536157849 Time for CC: 0.23 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛCCSD Lagrange multipliers ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Iter SqNorm Corr.Norm Res Time 1 1.28074025 0.29889454 2.35e-02 0.01 2 1.27646941 0.29666501 1.22e-03 0.03 3 1.27003120 0.29273097 1.69e-04 0.04 4 1.26644848 0.29037149 5.42e-05 0.05 5 1.26393596 0.28938936 1.01e-05 0.07 6 1.26317979 0.28937455 1.73e-06 0.08 7 1.26339647 0.28972379 6.72e-07 0.09 8 1.26402587 0.28999780 1.37e-07 0.10 9 1.26448218 0.29005715 1.46e-08 0.12 10 1.26457938 0.29008803 2.38e-09 0.13 11 1.26463141 0.29008322 4.71e-10 0.14 12 1.26462396 0.29008572 9.23e-11 0.15 13 1.26462898 0.29008507 1.41e-11 0.17 Save singles Lagrange multipliers to file cc_multipliers_1 Save doubles Lagrange multipliers to file cc_multipliers_2 |LM1|²: 0.00989663 |LM2|²: 0.25473236 Time for ΛCC: 0.18 ΛCCSD[T] total energy: -75.973388100379 ΛCCSD(T) correlation energy: -0.326915060473 ΛCCSD(T) total energy: -75.972679653792 Time for (T): 0.04 Time for ground state CC: 0.44 ═══════════════════════════════════════════════════════════════ 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 0.02 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 0.06 6 1.36426627 -0.32875180 0.00011657 3.89e-05 0.07 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 0.12 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 0.16 13 1.37286273 -0.32875547 0.00000155 2.34e-10 0.17 14 1.37286921 -0.32875521 0.00000058 3.64e-11 0.19 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.01886164 |T2|²: 0.35400757 Time for total: 0.19 DCSD correlation energy: -0.328755211211 DCSD total energy: -75.974519804531 SCS-DCSD total energy: -75.994710714195 Time for CC: 0.19 Time for ground state CC: 0.27 ═══════════════════════════════════════════════════════════════ 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 0.03 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 0.09 7 1.32295129 -0.31139067 -0.00005982 6.57e-06 0.10 8 1.32522900 -0.31146533 -0.00001698 7.74e-07 0.12 9 1.32567806 -0.31149007 -0.00000165 1.04e-07 0.13 10 1.32570513 -0.31149437 -0.00000318 1.74e-08 0.15 11 1.32572354 -0.31149586 -0.00000249 3.01e-09 0.16 12 1.32572334 -0.31149642 -0.00000182 6.62e-10 0.18 13 1.32572155 -0.31149670 -0.00000084 1.02e-10 0.20 14 1.32571740 -0.31149683 -0.00000045 1.77e-11 0.21 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.01608098 |T2|²: 0.30963641 Time for total: 0.21 CCSD correlation energy: -0.311496830340 CCSD total energy: -75.957261423659 SCS-CCSD total energy: -76.036536157849 Time for CC: 0.21 CCSD[T] total energy: -75.975952849151 CCSD(T) correlation energy: -0.329259683660 CCSD(T) total energy: -75.975024276980 Time for (T): 0.02 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ SVD-DC-CCSDT ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ SVD-DC-CCSDT with SVD-(T) Decomposing integrals Integral auxiliary space size: 115 Time for integrals decomposition: 0.07 T^ijk_abc-free-decomposition Intermediate triples SVD-basis size: 49 Triples SVD-basis size: 23 Time for triples decomposition: 2.58 Time for intermediates for SVD-T: 0.29 SVD-CCSD(T) correlation energy: -0.329276838772 Time for SVD-CCSD(T): 0.15 Iter SqNorm Energy DE Res Time 1 1.37541589 -0.32943042 0.00411551 9.45e-02 0.79 2 1.47879650 -0.32733137 0.00496118 3.62e-02 0.86 3 1.63038905 -0.33137667 0.00354147 1.04e-02 0.94 4 1.68313654 -0.32951220 0.00018885 4.96e-03 1.08 5 1.81642300 -0.33012942 -0.00041903 1.28e-03 1.15 6 1.93042287 -0.33027261 -0.00034778 9.86e-05 1.23 7 1.92153377 -0.33023398 -0.00020752 4.98e-05 1.31 8 1.93538691 -0.33037120 0.00004940 1.52e-05 1.39 9 1.93279854 -0.33041975 0.00008859 2.71e-06 1.47 10 1.93222579 -0.33043145 0.00004788 1.02e-06 1.60 11 1.93365845 -0.33043863 0.00001988 3.05e-07 1.67 12 1.93442992 -0.33044343 0.00000001 8.91e-08 1.75 13 1.93513122 -0.33044626 0.00000192 1.46e-08 1.83 14 1.93515959 -0.33044945 -0.00000030 4.00e-09 1.92 15 1.93527508 -0.33044930 -0.00000037 8.98e-10 2.02 16 1.93529372 -0.33045031 -0.00000006 2.28e-10 2.10 17 1.93529673 -0.33045004 -0.00000030 7.95e-11 2.17 |T1|²: 0.02007596 |T2|²: 0.37700942 |T3|²: 0.53821135 Time for iterations: 2.17 SVD-DC-CCSDT correlation energy: -0.330450039481 SVD-DC-CCSDT total energy: -75.976214632801 SVD-DC-CCSDT - SVD-CCSD(T): -0.001173200709 SVD-CCSD(T) - CCSD(T): -0.000017155111 (T)-corrected SVD-DC-CCSDT correlation energy: -0.330432884370 (T)-corrected SVD-DC-CCSDT total energy: -75.976197477689 Time for SVD-T: 5.25 Time for ground state CC: 5.51 ═══════════════════════════════════════════════════════════════ 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 0.03 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 0.07 6 1.31787326 -0.31121226 0.00001559 3.05e-05 0.08 7 1.32295129 -0.31139067 -0.00005982 6.57e-06 0.10 8 1.32522900 -0.31146533 -0.00001698 7.74e-07 0.12 9 1.32567806 -0.31149007 -0.00000165 1.04e-07 0.13 10 1.32570513 -0.31149437 -0.00000318 1.74e-08 0.15 11 1.32572354 -0.31149586 -0.00000249 3.01e-09 0.16 12 1.32572334 -0.31149642 -0.00000182 6.62e-10 0.18 13 1.32572155 -0.31149670 -0.00000084 1.02e-10 0.20 14 1.32571740 -0.31149683 -0.00000045 1.77e-11 0.21 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.01608098 |T2|²: 0.30963641 Time for total: 0.21 CCSD correlation energy: -0.311496830340 CCSD total energy: -75.957261423659 SCS-CCSD total energy: -76.036536157849 Time for CC: 0.21 CCSD[T] total energy: -75.975952849151 CCSD(T) correlation energy: -0.329259683660 CCSD(T) total energy: -75.975024276980 Time for (T): 0.03 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ SVD-DC-CCSDT ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ SVD-DC-CCSDT with SVD-(T) Decomposing integrals Integral auxiliary space size: 115 Time for integrals decomposition: 0.02 T^ijk_abc-decomposition Triples SVD-basis size: 23 Time for triples decomposition: 0.08 Time for intermediates for SVD-T: 0.01 SVD-CCSD(T) correlation energy: -0.329172842175 Time for SVD-CCSD(T): 0.04 Iter SqNorm Energy DE Res Time 1 1.37559686 -0.32932367 0.00415816 9.57e-02 0.07 2 1.48012733 -0.32716891 0.00504659 3.67e-02 0.16 3 1.63440005 -0.33114591 0.00350894 1.02e-02 0.25 4 1.68672416 -0.32924918 0.00019483 4.68e-03 0.36 5 1.81542060 -0.32984445 -0.00026242 1.03e-03 0.44 6 1.90817161 -0.32991373 -0.00027137 8.89e-05 0.51 7 1.89817083 -0.32987178 -0.00014983 5.11e-05 0.59 8 1.90965204 -0.32998465 0.00007463 1.74e-05 0.68 9 1.90770580 -0.33003587 0.00010423 2.54e-06 0.77 10 1.90769710 -0.33004530 0.00005789 8.42e-07 0.88 11 1.90910991 -0.33004776 0.00002220 2.53e-07 0.96 12 1.91000181 -0.33004910 0.00000156 6.04e-08 1.05 13 1.91064104 -0.33005042 0.00000318 8.57e-09 1.13 14 1.91064420 -0.33005236 0.00000012 3.15e-09 1.21 15 1.91075016 -0.33005234 -0.00000021 8.94e-10 1.31 16 1.91076969 -0.33005329 -0.00000008 1.82e-10 1.39 17 1.91077786 -0.33005313 -0.00000021 4.38e-11 1.46 |T1|²: 0.02079858 |T2|²: 0.37568563 |T3|²: 0.51429365 Time for iterations: 1.46 SVD-DC-CCSDT correlation energy: -0.330053128728 SVD-DC-CCSDT total energy: -75.975817722047 SVD-DC-CCSDT - SVD-CCSD(T): -0.000880286553 SVD-CCSD(T) - CCSD(T): 0.000086841486 (T)-corrected SVD-DC-CCSDT correlation energy: -0.330139970213 (T)-corrected SVD-DC-CCSDT total energy: -75.975904563533 Time for SVD-T: 1.60 Time for ground state CC: 1.85 ═══════════════════════════════════════════════════════════════ FCIDump: /home/pkgeval/.julia/packages/ElemCo/UEW7V/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 0.12 7 1.13665503 -0.08204182 0.00000020 5.33e-09 0.14 8 1.13665792 -0.08204174 0.00000012 2.09e-10 0.16 9 1.13665828 -0.08204166 0.00000003 1.05e-11 0.19 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00319363 |T2|²: 0.13346466 Time for total: 0.19 CCSD correlation energy: -0.082041659878 CCSD total energy: -76.380055964831 SCS-CCSD total energy: -76.401586318047 Time for CC: 0.19 Time for ground state CC: 0.19 ═══════════════════════════════════════════════════════════════ 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 0.02 2 1.12974797 -0.08731379 0.00544125 3.23e-03 0.03 3 1.13722160 -0.08318571 0.00076496 1.89e-04 0.05 4 1.13915145 -0.08254388 0.00005631 1.07e-05 0.07 5 1.13950653 -0.08250082 0.00000343 8.73e-07 0.09 6 1.13957398 -0.08249678 -0.00000126 9.31e-08 0.11 7 1.13958747 -0.08249831 0.00000023 5.70e-09 0.13 8 1.13959039 -0.08249829 0.00000018 2.29e-10 0.15 9 1.13959085 -0.08249811 0.00000000 1.14e-11 0.17 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00324596 |T2|²: 0.13634489 Time for total: 0.17 DCSD correlation energy: -0.082498105442 DCSD total energy: -76.380512410395 SCS-DCSD total energy: -76.385480380179 Time for CC: 0.17 Time for ground state CC: 0.18 ═══════════════════════════════════════════════════════════════ ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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 3.17 3 -76.29525788 0.00012333 2.14e-05 3.19 4 -76.29524944 0.00000844 1.22e-06 3.21 5 -76.29524845 0.00000100 4.12e-08 3.23 6 -76.29524840 0.00000004 2.42e-09 3.41 7 -76.29524840 0.00000000 1.02e-10 3.43 8 -76.29524840 0.00000000 2.97e-12 3.45 BO-HF energy: -76.29524839981322 Transform integrals... Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Occupied orbital energies: [-20.556220244437114, -1.3760110782517847, -0.7455494468294674, -0.6138277943728583, -0.541718998568533] 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 0.02 2 1.12760290 -0.09020916 0.00566247 3.29e-03 0.04 3 1.13495165 -0.08577839 0.00063755 1.84e-04 0.05 4 1.13660726 -0.08527176 0.00004999 9.04e-06 0.07 5 1.13688397 -0.08523768 0.00000408 5.77e-07 0.09 6 1.13692905 -0.08523274 -0.00000176 5.35e-08 0.15 7 1.13693588 -0.08523499 0.00000038 4.45e-09 0.17 8 1.13693818 -0.08523497 0.00000032 2.54e-10 0.18 9 1.13693879 -0.08523470 0.00000005 1.36e-11 0.20 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00106127 |T2|²: 0.13587752 Time for total: 0.20 DCSD correlation energy: -0.085234701222 DCSD total energy: -76.380483101035 SCS-DCSD total energy: -76.385546386199 Time for CC: 0.20 Time for ground state CC: 0.21 ═══════════════════════════════════════════════════════════════ 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: [-1.376011078251785, -0.7455494468294677, -0.6138277943728572, -0.5417189985685337] 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 0.02 2 1.12724584 -0.09089929 0.00561642 3.23e-03 0.03 3 1.13495906 -0.08614162 0.00038940 1.46e-04 0.05 4 1.13631233 -0.08588286 0.00005929 6.77e-06 0.06 5 1.13655511 -0.08583698 0.00000326 4.70e-07 0.08 6 1.13659412 -0.08583166 -0.00000239 4.36e-08 0.09 7 1.13659940 -0.08583519 0.00000092 3.14e-09 0.11 8 1.13660173 -0.08583460 0.00000028 1.74e-10 0.13 9 1.13660233 -0.08583428 -0.00000004 8.14e-12 0.14 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00105543 |T2|²: 0.13554690 Time for total: 0.16 DCSD correlation energy: -0.085834276323 DCSD total energy: -76.381082676136 SCS-DCSD total energy: -76.386224919450 Time for CC: 0.16 Time for ground state CC: 0.16 ═══════════════════════════════════════════════════════════════ FCIDump: /home/pkgeval/.julia/packages/ElemCo/UEW7V/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: 0.02 UHF energy: -54.510599961049 Time for UHF energy: 0.02 UMP2 correlation energy: -0.040618302979 UMP2 total energy: -54.551218264028 SCS-UMP2 total energy: -54.554213641380 Time for MP2: 0.03 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.04324331 -0.06669284 0.01826650 1.95e-02 0.25 2 1.05884883 -0.05533293 0.00433534 1.27e-03 0.39 3 1.06399989 -0.05119193 -0.00000282 2.26e-05 0.56 4 1.06423781 -0.05120308 -0.00000147 3.98e-07 0.75 5 1.06424920 -0.05120585 0.00000071 5.46e-08 0.87 6 1.06425152 -0.05120467 -0.00000022 1.47e-09 1.06 7 1.06425113 -0.05120503 0.00000000 8.46e-11 1.22 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00089129 |T2|²: 0.06335984 Time for total: 1.41 UCCSD correlation energy: -0.051205028241 UCCSD total energy: -54.561804989290 SCS-UCCSD total energy: -54.574311067964 Time for CC: 1.41 Time for ground state CC: 1.46 ═══════════════════════════════════════════════════════════════ 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: 0.02 UHF energy: -54.510599961049 Time for UHF energy: 0.02 UMP2 correlation energy: -0.040618302979 UMP2 total energy: -54.551218264028 SCS-UMP2 total energy: -54.554213641380 Time for MP2: 0.04 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.04324331 -0.06762713 0.01899210 2.05e-02 0.07 2 1.05943348 -0.05621025 0.00479236 1.43e-03 0.23 3 1.06515880 -0.05165165 0.00002068 2.38e-05 0.31 4 1.06543857 -0.05163659 -0.00000505 4.68e-07 0.42 5 1.06544952 -0.05164314 0.00000053 6.43e-08 0.58 6 1.06545225 -0.05164232 -0.00000010 1.84e-09 0.71 7 1.06545203 -0.05164256 -0.00000001 1.07e-10 0.78 8 1.06545212 -0.05164261 -0.00000002 4.47e-12 0.86 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00088977 |T2|²: 0.06456235 Time for total: 0.87 UDCSD correlation energy: -0.051642606534 UDCSD total energy: -54.562242567583 SCS-UDCSD total energy: -54.566250032133 Time for CC: 0.87 Time for ground state CC: 0.92 ═══════════════════════════════════════════════════════════════ ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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 0.01 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, -1.1673295205074812, -0.5880944900882653, -0.5880944900882622, -0.5880944900882494] Occupied β orbital energies: [-15.619205514578436, -0.7715561106275161] 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 0.21 2 1.05888584 -0.05612494 0.00478493 1.60e-03 0.23 3 1.06480373 -0.05161455 -0.00000688 3.39e-05 0.24 4 1.06511535 -0.05163325 -0.00000757 1.24e-06 0.26 5 1.06513116 -0.05164389 0.00000097 1.66e-07 0.28 6 1.06513511 -0.05164244 0.00000006 3.80e-09 0.30 7 1.06513467 -0.05164256 0.00000001 2.38e-10 0.31 8 1.06513479 -0.05164259 -0.00000003 6.16e-12 0.33 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00088938 |T2|²: 0.06424541 Time for total: 0.33 UDCSD correlation energy: -0.051642591682 UDCSD total energy: -54.562242552731 SCS-UDCSD total energy: -54.566250013311 Time for CC: 0.33 Time for ground state CC: 0.33 ═══════════════════════════════════════════════════════════════ Number of orbitals: 14 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2] Occupied α orbital energies: [-15.702508099584037, -1.1673295205074812, -0.5880944900882653, -0.5880944900882622, -0.5880944900882494] Occupied β orbital energies: [-15.619205514578436, -0.7715561106275161] Time for fock matrix: 0.01 UHF energy: -54.510599961049 Time for UHF energy: 0.01 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 0.02 2 1.05831888 -0.05525526 0.00433075 1.44e-03 0.03 3 1.06365645 -0.05115459 -0.00003169 3.23e-05 0.05 4 1.06392094 -0.05120086 -0.00000312 1.11e-06 0.07 5 1.06393693 -0.05120651 0.00000109 1.47e-07 0.09 6 1.06394010 -0.05120473 -0.00000011 3.12e-09 0.11 7 1.06393947 -0.05120504 0.00000003 1.99e-10 0.13 8 1.06393959 -0.05120505 -0.00000002 4.95e-12 0.15 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00089088 |T2|²: 0.06304872 Time for total: 0.15 ΛUCCSD correlation energy: -0.051205048916 ΛUCCSD total energy: -54.561805009966 SCS-ΛUCCSD total energy: -54.574311067636 Time for CC: 0.15 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛUCCSD Lagrange multipliers ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Iter SqNorm Corr.Norm Res Time 1 1.01509838 0.02761793 4.69e-01 0.01 2 1.01158063 0.01910769 1.39e-02 0.02 3 1.01131171 0.01858971 1.28e-04 0.03 4 1.01147643 0.01857387 5.54e-06 0.04 5 1.01153718 0.01857535 2.24e-07 0.06 6 1.01154837 0.01857516 1.08e-08 0.07 7 1.01155025 0.01857498 2.68e-10 0.08 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 |LM1|²: 0.00203647 |LM2|²: 0.00951386 Time for ΛCC: 0.11 ΛUCCSD[T] total energy: -54.562011732271 ΛUCCSD(T) correlation energy: -0.051388076759 ΛUCCSD(T) total energy: -54.561988037808 Time for (T): 0.02 Time for ground state CC: 0.29 ═══════════════════════════════════════════════════════════════ 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: [-1.1673295205074812, -0.5880944900882655, -0.588094490088262, -0.5880944900882499] Occupied β orbital energies: [-0.7715561106275162] 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 0.02 2 1.05857852 -0.05657510 0.00486889 1.55e-03 0.04 3 1.06457127 -0.05194715 -0.00003601 3.20e-05 0.08 4 1.06485787 -0.05199339 -0.00000345 9.29e-07 0.11 5 1.06487307 -0.05199396 0.00000079 1.90e-08 0.12 6 1.06486956 -0.05199489 0.00000012 6.62e-10 0.14 7 1.06487155 -0.05199400 -0.00000047 1.91e-11 0.16 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00087311 |T2|²: 0.06399845 Time for total: 0.16 UDCSD correlation energy: -0.051993996685 UDCSD total energy: -54.562593957734 SCS-UDCSD total energy: -54.566644588834 Time for CC: 0.16 Time for ground state CC: 0.17 ═══════════════════════════════════════════════════════════════ FCIDump: /home/pkgeval/.julia/packages/ElemCo/UEW7V/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 0.04 2 1.08747759 -0.20895360 0.00164822 2.46e-03 0.08 3 1.09863473 -0.21086484 0.00085645 8.30e-04 0.13 4 1.10694095 -0.21194937 0.00038468 3.46e-04 0.17 5 1.11410627 -0.21265361 0.00024137 1.79e-04 0.23 6 1.12075485 -0.21318845 -0.00009689 7.48e-05 0.27 7 1.13020902 -0.21349930 0.00005414 7.89e-06 0.32 8 1.13237163 -0.21350476 0.00002010 1.96e-06 0.37 9 1.13299850 -0.21349888 0.00000457 2.87e-07 0.41 10 1.13313299 -0.21349510 0.00000219 3.45e-08 0.46 11 1.13314040 -0.21349484 0.00000039 1.24e-08 0.50 12 1.13314939 -0.21349485 -0.00000028 5.34e-09 0.55 13 1.13315659 -0.21349518 0.00000031 7.51e-10 0.60 14 1.13315616 -0.21349524 0.00000025 2.42e-11 0.64 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00000000 |T2|²: 0.13315616 Time for total: 0.64 UCCD correlation energy: -0.213495235448 UCCD total energy: -75.550778189929 Time for CC: 0.64 Time for ground state CC: 0.65 ═══════════════════════════════════════════════════════════════ 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: 0.01 UHF energy: -75.337282954481 Time for UHF energy: 0.01 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 0.04 2 1.10282340 -0.22059840 0.00565394 7.31e-03 0.07 3 1.12966036 -0.22613758 0.00346303 2.63e-03 0.11 4 1.17404761 -0.22986421 0.00131427 9.21e-04 0.15 5 1.21749290 -0.23123922 0.00050135 2.66e-04 0.18 6 1.24003558 -0.23175195 0.00020115 1.07e-04 0.22 7 1.25242372 -0.23213279 -0.00016530 2.82e-05 0.26 8 1.26144272 -0.23229071 -0.00000814 5.66e-06 0.30 9 1.26244348 -0.23234666 0.00000543 1.30e-06 0.34 10 1.26286460 -0.23234287 0.00000414 3.05e-07 0.37 11 1.26270175 -0.23233900 0.00000064 1.16e-07 0.41 12 1.26269348 -0.23233290 -0.00000073 6.38e-08 0.44 13 1.26254513 -0.23233117 0.00000882 3.96e-08 0.52 14 1.26240235 -0.23232748 0.00000873 1.55e-08 0.55 15 1.26228309 -0.23232499 0.00000696 4.47e-09 0.61 16 1.26226449 -0.23232321 0.00000396 1.48e-09 0.65 17 1.26225915 -0.23232186 0.00000177 3.89e-10 0.69 18 1.26226116 -0.23232111 0.00000064 1.09e-10 0.74 19 1.26226850 -0.23232088 0.00000006 2.83e-11 0.78 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.09259762 |T2|²: 0.16967088 Time for total: 0.78 UCCSD correlation energy: -0.232320883107 UCCSD total energy: -75.569603837588 SCS-UCCSD total energy: -75.626144346892 Time for CC: 0.78 Time for ground state CC: 0.80 ═══════════════════════════════════════════════════════════════ 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: 0.01 UHF energy: -75.337282954481 Time for UHF energy: 0.01 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 0.00676238 7.59e-03 0.09 3 1.14471373 -0.23659950 0.00392476 3.02e-03 0.12 4 1.19980645 -0.24092397 0.00156250 1.06e-03 0.18 5 1.25261711 -0.24224051 0.00071603 3.08e-04 0.21 6 1.27751175 -0.24267857 0.00031287 1.33e-04 0.25 7 1.29109250 -0.24306699 -0.00018175 3.96e-05 0.29 8 1.30220628 -0.24321984 0.00002158 9.23e-06 0.33 9 1.30299792 -0.24326546 -0.00005094 3.70e-06 0.36 10 1.30377460 -0.24325876 -0.00003232 1.76e-06 0.40 11 1.30352424 -0.24324841 -0.00003679 7.93e-07 0.44 12 1.30332698 -0.24324292 -0.00000657 4.54e-07 0.47 13 1.30289644 -0.24324041 0.00001397 2.11e-07 0.51 14 1.30256855 -0.24323390 0.00000602 5.21e-08 0.55 15 1.30248810 -0.24322929 0.00000256 1.43e-08 0.58 16 1.30245682 -0.24322516 -0.00000491 3.79e-09 0.64 17 1.30244849 -0.24322339 -0.00000523 9.62e-10 0.68 18 1.30242770 -0.24322304 -0.00000382 4.45e-10 0.71 19 1.30239736 -0.24322325 -0.00000208 1.07e-10 0.75 20 1.30238043 -0.24322341 -0.00000086 3.12e-11 0.78 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.10011443 |T2|²: 0.20226600 Time for total: 0.78 UDCSD correlation energy: -0.243223412404 UDCSD total energy: -75.580506366885 SCS-UDCSD total energy: -75.597892136257 Time for CC: 0.78 Time for ground state CC: 0.80 ═══════════════════════════════════════════════════════════════ 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: 0.01 UHF energy: -75.337282954481 Time for UHF energy: 0.01 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 0.00691485 7.46e-03 0.07 3 1.14368727 -0.23648073 0.00401025 2.91e-03 0.11 4 1.19864037 -0.24064337 0.00168806 9.23e-04 0.15 5 1.24990388 -0.24157346 0.00072253 1.98e-04 0.18 6 1.27144195 -0.24169736 0.00033453 6.71e-05 0.22 7 1.28007630 -0.24183689 -0.00007655 1.62e-05 0.26 8 1.28673505 -0.24187622 -0.00000480 2.16e-06 0.30 9 1.28709105 -0.24190324 -0.00001779 3.73e-07 0.33 10 1.28738896 -0.24190422 -0.00001264 1.18e-07 0.37 11 1.28740793 -0.24190573 -0.00001311 2.30e-08 0.41 12 1.28741685 -0.24190696 -0.00000700 6.09e-09 0.44 13 1.28737093 -0.24190888 -0.00000280 1.29e-09 0.48 14 1.28734622 -0.24190988 -0.00000126 3.44e-10 0.52 15 1.28733548 -0.24191032 -0.00000053 1.23e-10 0.59 16 1.28732958 -0.24191039 -0.00000056 3.59e-11 0.63 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.07884865 |T2|²: 0.20848093 Time for total: 0.63 RDCSD correlation energy: -0.241910389680 RDCSD total energy: -75.579193344161 SCS-RDCSD total energy: -75.596532327868 Time for CC: 0.63 Time for ground state CC: 0.89 ═══════════════════════════════════════════════════════════════ FCIDump: /home/pkgeval/.julia/packages/ElemCo/UEW7V/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 0.00010403 1.52e-03 0.07 3 1.04488368 -0.16831203 0.00007853 1.33e-04 0.11 4 1.04582627 -0.16838841 0.00001720 2.06e-05 0.14 5 1.04614701 -0.16840476 -0.00000041 3.29e-06 0.18 6 1.04625300 -0.16840765 0.00000054 2.86e-07 0.22 7 1.04626801 -0.16840794 0.00000030 2.07e-08 0.26 8 1.04626969 -0.16840794 0.00000017 3.36e-09 0.30 9 1.04626986 -0.16840794 -0.00000003 3.06e-10 0.34 10 1.04627005 -0.16840794 -0.00000004 2.72e-11 0.38 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00065946 |T2|²: 0.04561059 Time for total: 0.38 UCCSD correlation energy: -0.168407941105 UCCSD total energy: -75.800172736706 SCS-UCCSD total energy: -75.840912262596 Time for CC: 0.38 Time for ground state CC: 0.38 ═══════════════════════════════════════════════════════════════ 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 0.09 2 1.04146139 -0.16770786 0.00010403 1.52e-03 0.21 3 1.04488368 -0.16831203 0.00007853 1.33e-04 0.34 4 1.04582627 -0.16838841 0.00001720 2.06e-05 0.46 5 1.04614701 -0.16840476 -0.00000041 3.29e-06 0.58 6 1.04625300 -0.16840765 0.00000054 2.86e-07 0.70 7 1.04626801 -0.16840794 0.00000030 2.07e-08 0.83 8 1.04626969 -0.16840794 0.00000017 3.36e-09 1.00 9 1.04626986 -0.16840794 -0.00000003 3.06e-10 1.13 10 1.04627005 -0.16840794 -0.00000004 2.72e-11 1.24 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00065946 |T2|²: 0.04561059 Time for total: 1.24 UCCSD correlation energy: -0.168407941105 UCCSD total energy: -75.800172736706 SCS-UCCSD total energy: -75.840912262596 Time for CC: 1.24 Time for ground state CC: 1.25 ═══════════════════════════════════════════════════════════════ FCIDump: /home/pkgeval/.julia/packages/ElemCo/UEW7V/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 0.08 2 -76.14706034 0.05374280 1.14e-01 0.16 3 -76.15033565 -0.00327531 3.45e-03 0.23 4 -76.15075220 -0.00041656 1.31e-04 0.31 5 -76.15078839 -0.00003618 1.23e-05 0.39 6 -76.15079282 -0.00000443 1.21e-06 0.49 7 -76.15079348 -0.00000066 1.59e-07 0.61 8 -76.15079358 -0.00000010 1.14e-08 0.66 9 -76.15079358 -0.00000001 8.94e-10 0.72 10 -76.15079358 -0.00000000 4.16e-11 0.77 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, -1.0771122161033766, -0.42720705618849636, -0.3211301545990823, -0.2369017282014216, 0.19391398594640452] Occupied β orbital energies: [-20.220552760077783, -1.0426842189860248, -0.4218404462298146, -0.30106532813981957, -0.2238150290596107] 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 0.05 2 1.11397194 -0.08875970 0.00298139 2.46e-03 0.15 3 1.11922359 -0.08686827 0.00042179 1.63e-04 0.24 4 1.12076570 -0.08658362 0.00003117 1.10e-05 0.30 5 1.12111929 -0.08657306 -0.00000074 1.06e-06 0.37 6 1.12121045 -0.08657730 -0.00000051 1.39e-07 0.43 7 1.12123911 -0.08657951 0.00000078 1.08e-08 0.52 8 1.12124666 -0.08657885 0.00000006 7.13e-10 0.59 9 1.12124750 -0.08657869 -0.00000005 7.50e-11 0.66 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00120842 |T2|²: 0.12003908 Time for total: 0.66 UCCSD correlation energy: -0.086578693804 UCCSD total energy: -76.237372275963 SCS-UCCSD total energy: -76.259507172349 Time for CC: 0.66 Time for ground state CC: 0.67 ═══════════════════════════════════════════════════════════════ 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, -1.0771122161033766, -0.42720705618849636, -0.3211301545990823, -0.2369017282014216, 0.19391398594640452] Occupied β orbital energies: [-20.220552760077783, -1.0426842189860248, -0.4218404462298146, -0.30106532813981957, -0.2238150290596107] Time for fock matrix: 0.01 UHF energy: -76.150793582159 Time for UHF energy: 0.01 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 0.06 2 1.11600412 -0.08970523 0.00339029 2.60e-03 0.12 3 1.12189855 -0.08740521 0.00041006 1.67e-04 0.17 4 1.12352716 -0.08715075 0.00004012 1.20e-05 0.23 5 1.12392720 -0.08713935 0.00000225 1.30e-06 0.28 6 1.12404393 -0.08714088 -0.00000122 1.69e-07 0.34 7 1.12407944 -0.08714405 0.00000093 1.25e-08 0.40 8 1.12408796 -0.08714329 0.00000010 8.97e-10 0.48 9 1.12408892 -0.08714305 -0.00000009 1.01e-10 0.56 10 1.12408875 -0.08714311 -0.00000001 1.17e-11 0.62 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00125148 |T2|²: 0.12283727 Time for total: 0.62 UDCSD correlation energy: -0.087143106248 UDCSD total energy: -76.237936688407 SCS-UDCSD total energy: -76.243472685728 Time for CC: 0.62 Time for ground state CC: 0.63 ═══════════════════════════════════════════════════════════════ FCIDump: /home/pkgeval/.julia/packages/ElemCo/UEW7V/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: 0.01 UHF energy: -75.624079823614 Time for UHF energy: 0.01 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 0.04 2 1.14289080 -0.25559755 0.00692508 7.89e-03 0.08 3 1.19350785 -0.26516046 0.00184123 3.63e-03 0.13 4 1.27030189 -0.27285401 0.00231834 1.20e-03 0.17 5 1.33173219 -0.27539612 0.00302973 4.79e-04 0.21 6 1.35968939 -0.27634899 0.00116756 2.65e-04 0.83 7 1.40947267 -0.27679583 0.00070781 6.43e-05 0.87 8 1.43518393 -0.27668173 0.00034182 1.50e-05 0.91 9 1.44284530 -0.27661043 0.00020817 7.19e-06 0.95 10 1.44523757 -0.27659035 0.00016327 4.90e-06 0.99 11 1.44665048 -0.27659445 0.00009174 2.28e-06 1.07 12 1.44906832 -0.27657392 0.00005094 5.55e-07 1.14 13 1.45032134 -0.27657303 0.00002892 7.04e-08 1.18 14 1.45072086 -0.27656696 0.00001716 9.01e-09 1.22 15 1.45078610 -0.27656535 0.00001210 2.01e-09 1.26 16 1.45083743 -0.27656407 0.00000850 6.48e-10 1.30 17 1.45087598 -0.27656310 0.00000549 3.12e-10 1.34 18 1.45092189 -0.27656223 0.00000253 1.26e-10 1.37 19 1.45096836 -0.27656136 0.00000068 2.76e-11 1.41 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.03928444 |T2|²: 0.41168392 Time for total: 1.42 UCCSD correlation energy: -0.276561363481 UCCSD total energy: -75.900641187095 SCS-UCCSD total energy: -75.962090941647 Time for CC: 1.42 UCCSD[T] total energy: -75.919795026190 UCCSD(T) correlation energy: -0.295388673612 UCCSD(T) total energy: -75.919468497227 Time for (T): 0.05 Time for ground state CC: 1.48 ═══════════════════════════════════════════════════════════════ 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: 0.02 UHF energy: -75.624079823614 Time for UHF energy: 0.02 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 0.00629704 7.84e-03 0.07 3 1.18046358 -0.26160317 0.00112831 3.80e-03 0.11 4 1.25207276 -0.27002019 0.00106614 1.43e-03 0.14 5 1.31932932 -0.27379459 0.00172880 5.77e-04 0.18 6 1.36172247 -0.27557100 0.00018967 2.55e-04 0.21 7 1.42119459 -0.27623549 0.00026434 3.82e-05 0.24 8 1.44016744 -0.27620273 0.00006457 4.35e-06 0.28 9 1.44495183 -0.27615790 0.00000210 4.33e-07 0.32 10 1.44568538 -0.27614908 0.00000708 4.46e-08 0.35 11 1.44546840 -0.27615238 0.00000521 3.44e-09 0.38 12 1.44556090 -0.27615019 0.00000272 4.40e-10 0.44 13 1.44556319 -0.27615009 0.00000112 7.42e-11 0.47 14 1.44558139 -0.27614960 0.00000026 9.95e-12 0.51 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.04183592 |T2|²: 0.40374547 Time for total: 0.51 RCCSD correlation energy: -0.276149596771 RCCSD total energy: -75.900229420385 SCS-RCCSD total energy: -75.961523280551 Time for CC: 0.51 Time for ground state CC: 0.53 ═══════════════════════════════════════════════════════════════ 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: 0.01 UHF energy: -75.624079823614 Time for UHF energy: 0.01 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 0.00689138 9.08e-03 0.06 3 1.19394476 -0.27133667 0.00166069 4.66e-03 0.09 4 1.28118755 -0.28182469 0.00238730 1.98e-03 0.12 5 1.36858653 -0.28685682 0.00325326 9.18e-04 0.16 6 1.43614657 -0.28964536 0.00083594 4.30e-04 0.19 7 1.54773544 -0.29032436 0.00068961 6.04e-05 0.22 8 1.58075196 -0.29011985 0.00019067 7.39e-06 0.26 9 1.59066372 -0.28998439 0.00001338 7.59e-07 0.29 10 1.59231264 -0.28995664 0.00001078 8.49e-08 0.33 11 1.59174219 -0.28996936 0.00001120 8.87e-09 0.36 12 1.59202801 -0.28996187 0.00000409 9.17e-10 0.39 13 1.59200621 -0.28996191 0.00000194 1.26e-10 0.45 14 1.59203914 -0.28996072 0.00000047 1.87e-11 0.48 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.03881612 |T2|²: 0.55322302 Time for total: 0.48 RDCSD correlation energy: -0.289960718408 RDCSD total energy: -75.914040542023 SCS-RDCSD total energy: -75.932481156055 Time for CC: 0.48 Time for ground state CC: 0.50 ═══════════════════════════════════════════════════════════════ 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: 0.01 UHF energy: -75.624079823614 Time for UHF energy: 0.01 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 0.05 2 1.14289080 -0.25559755 0.00692508 7.89e-03 0.10 3 1.19350785 -0.26516046 0.00184123 3.63e-03 0.13 4 1.27030189 -0.27285401 0.00231834 1.20e-03 0.16 5 1.33173219 -0.27539612 0.00302973 4.79e-04 0.20 6 1.35968939 -0.27634899 0.00116756 2.65e-04 0.25 7 1.40947267 -0.27679583 0.00070781 6.43e-05 0.28 8 1.43518393 -0.27668173 0.00034182 1.50e-05 0.31 9 1.44284530 -0.27661043 0.00020817 7.19e-06 0.35 10 1.44523757 -0.27659035 0.00016327 4.90e-06 0.38 11 1.44665048 -0.27659445 0.00009174 2.28e-06 0.41 12 1.44906832 -0.27657392 0.00005094 5.55e-07 0.46 13 1.45032134 -0.27657303 0.00002892 7.04e-08 0.50 14 1.45072086 -0.27656696 0.00001716 9.01e-09 0.53 15 1.45078610 -0.27656535 0.00001210 2.01e-09 0.57 16 1.45083743 -0.27656407 0.00000850 6.48e-10 0.60 17 1.45087598 -0.27656310 0.00000549 3.12e-10 0.63 18 1.45092189 -0.27656223 0.00000253 1.26e-10 0.69 19 1.45096836 -0.27656136 0.00000068 2.76e-11 0.72 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.03928444 |T2|²: 0.41168392 Time for total: 0.72 ΛUCCSD correlation energy: -0.276561363481 ΛUCCSD total energy: -75.900641187095 SCS-ΛUCCSD total energy: -75.962090941647 Time for CC: 0.72 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛUCCSD Lagrange multipliers ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Iter SqNorm Corr.Norm Res Time 1 1.37728748 0.40643027 5.34e-02 0.03 2 1.34867043 0.39367166 3.09e-03 0.05 3 1.32923136 0.38029837 6.81e-04 0.08 4 1.31240649 0.36667014 3.14e-04 0.10 5 1.29410608 0.35662827 1.13e-04 0.12 6 1.28044876 0.35153600 5.11e-05 0.15 7 1.27316035 0.34181488 2.87e-05 0.17 8 1.26018207 0.33970052 5.18e-06 0.20 9 1.25750701 0.33866860 1.32e-06 0.24 10 1.25626707 0.33857762 7.48e-07 0.27 11 1.25617211 0.33836224 4.96e-07 0.29 12 1.25594603 0.33829287 2.17e-07 0.32 13 1.25591101 0.33812903 3.88e-08 0.34 14 1.25574210 0.33815136 5.45e-09 0.37 15 1.25577137 0.33816764 8.45e-10 0.39 16 1.25579083 0.33817757 1.86e-10 0.42 17 1.25580258 0.33818409 5.53e-11 0.44 18 1.25581034 0.33818971 1.80e-11 0.49 19 1.25581696 0.33819275 4.72e-12 0.52 20 1.25582043 0.33819423 1.35e-12 0.54 21 1.25582214 0.33819434 2.95e-13 0.57 Save singles Lagrange multipliers to file cc_multipliers_1 Save doubles Lagrange multipliers to file cc_multipliers_2 |LM1|²: 0.03189167 |LM2|²: 0.22393047 Time for ΛCC: 0.60 ΛUCCSD[T] total energy: -75.914473734323 ΛUCCSD(T) correlation energy: -0.290372679748 ΛUCCSD(T) total energy: -75.914452503362 Time for (T): 0.09 Time for ground state CC: 1.42 ═══════════════════════════════════════════════════════════════ Time for read fcidump: 0.01 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 0.03 2 1.05209588 -0.12596075 0.00004928 1.36e-03 0.05 3 1.05947061 -0.12675910 0.00008243 1.20e-04 0.19 4 1.06167401 -0.12687303 0.00001180 1.26e-05 0.23 5 1.06239596 -0.12688838 -0.00000042 1.35e-06 0.30 6 1.06256946 -0.12689067 0.00000068 1.51e-07 0.34 7 1.06260134 -0.12689099 0.00000025 1.36e-08 0.38 8 1.06260513 -0.12689092 0.00000002 1.90e-09 0.49 9 1.06260524 -0.12689087 0.00000012 1.64e-10 0.53 10 1.06260476 -0.12689086 0.00000009 1.97e-11 0.57 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00893448 |T2|²: 0.05367028 Time for total: 0.57 2D-UCCSD singlet total energy: -38.982146332625 2D-UCCSD triplet total energy: -39.044570276087 2D-UCCSD singlet correlation energy: -0.095678886258 2D-UCCSD triplet correlation energy: -0.158102829720 Time for CC: 0.57 Time for ground state CC: 0.59 ═══════════════════════════════════════════════════════════════ ["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: 0.01 UHF energy: -38.886467446367 Time for UHF energy: 0.01 UMP2 correlation energy: -0.106363484123 UMP2 total energy: -38.992830930490 SCS-UMP2 total energy: -38.998099598054 Time for MP2: 0.01 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ FRT-UCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.03993746 -0.16119706 0.00109901 1.08e-02 0.15 2 2.05153828 -0.15706773 -0.00253223 4.85e-02 0.32 3 2.05103167 -0.15944140 0.00227208 3.86e-02 0.51 4 2.05860754 -0.16121946 0.00413963 1.68e-03 0.67 5 2.06517034 -0.15784194 0.00060538 8.13e-05 0.80 6 2.06718623 -0.15741259 0.00012566 8.47e-06 1.00 7 2.06784847 -0.15729286 -0.00001471 8.38e-07 1.19 8 2.06794461 -0.15731044 -0.00000022 7.86e-08 1.29 9 2.06796522 -0.15731170 0.00000072 5.72e-09 1.38 10 2.06796817 -0.15731126 0.00000012 8.36e-10 1.48 11 2.06796864 -0.15731128 0.00000013 7.47e-11 1.59 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00284262 |T2|²: 1.06512602 Time for total: 1.59 FRT-UCCSD correlation energy: -0.157311279315 FRT-UCCSD total energy: -39.043778725682 SCS-FRT-UCCSD total energy: -39.082427172552 Time for CC: 1.59 Time for ground state CC: 1.62 ═══════════════════════════════════════════════════════════════ Time for read fcidump: 0.07 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 0.14 2 1.26342284 -0.39828940 -0.00506957 1.30e-01 0.33 3 1.66102820 -0.56246145 0.09912319 1.21e-01 0.48 4 2.51109918 -0.86305921 0.49380586 3.05e-01 0.63 5 1.20030088 -0.38296922 0.03686380 3.22e-02 0.80 6 1.14102290 -0.33301161 0.00789353 1.57e-02 0.97 7 1.20252143 -0.30995805 0.00125436 6.03e-03 1.13 8 1.30823040 -0.30911370 0.00035868 7.74e-04 1.31 9 1.31359819 -0.31039381 -0.00142705 4.41e-04 1.47 10 1.31084251 -0.31070017 0.00138633 4.15e-04 1.68 11 1.34848760 -0.31186446 0.00171035 2.65e-04 1.92 12 1.36328008 -0.31296008 -0.00058418 2.29e-04 2.17 13 1.41539047 -0.31385131 0.00070254 7.26e-05 2.40 14 1.45882808 -0.31420077 0.00056548 2.18e-05 2.64 15 1.48811244 -0.31406275 0.00015580 7.10e-06 2.88 16 1.48891376 -0.31397791 0.00004298 1.90e-06 3.12 17 1.49148918 -0.31397036 0.00002164 8.28e-07 3.35 18 1.49373225 -0.31396229 0.00001818 2.94e-07 3.59 19 1.49436758 -0.31396143 0.00002068 1.25e-07 3.82 20 1.49447767 -0.31396127 0.00002708 7.25e-08 4.06 21 1.49448941 -0.31396346 0.00003837 4.49e-08 4.30 22 1.49465438 -0.31396852 0.00006167 2.99e-08 4.54 23 1.49493158 -0.31397743 0.00005328 3.57e-08 4.78 24 1.49477580 -0.31396979 0.00002329 2.38e-08 5.02 25 1.49472636 -0.31395904 0.00000055 1.15e-08 5.26 26 1.49480087 -0.31396441 0.00001727 1.62e-08 5.51 27 1.49493464 -0.31395878 0.00000149 4.99e-09 5.76 28 1.49494662 -0.31395475 0.00000165 1.59e-09 6.01 29 1.49502398 -0.31395610 -0.00000025 9.95e-10 6.25 30 1.49500347 -0.31395593 0.00000036 4.49e-10 6.49 31 1.49501850 -0.31395650 0.00000262 3.75e-10 6.75 32 1.49501555 -0.31395574 0.00000071 5.12e-10 6.99 33 1.49499662 -0.31395673 0.00000221 2.45e-10 7.23 34 1.49499116 -0.31395682 0.00000419 2.51e-10 7.47 35 1.49499979 -0.31395751 0.00000341 4.05e-10 7.70 36 1.49498959 -0.31395683 0.00000065 2.82e-10 7.96 37 1.49497069 -0.31395645 0.00000062 1.63e-10 8.20 38 1.49494835 -0.31395626 0.00000025 1.42e-10 8.43 39 1.49493272 -0.31395619 -0.00000143 1.16e-10 8.69 40 1.49490083 -0.31395583 -0.00000088 5.64e-11 8.94 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.13412776 |T2|²: 0.36077307 Time for total: 8.99 2D-UDCSD singlet total energy: -113.824158381803 2D-UDCSD triplet total energy: -113.996702622132 2D-UDCSD singlet correlation energy: -0.226560614471 2D-UDCSD triplet correlation energy: -0.399104854801 Time for CC: 8.99 Time for ground state CC: 9.08 ═══════════════════════════════════════════════════════════════ Test Summary: | Pass Total Time FCIDUMP | 51 51 16m58.2s H2O Closed-Shell Test | 7 7 14m46.8s H2O Closed-Shell ST Test | 10 10 37.4s N Open-Shell ST Test | 11 11 20.8s H2O Open-Shell Test | 9 9 12.4s H2O Open-Shell ST Test | 4 4 7.0s H2O Triplet Open-Shell Test | 7 7 8.4s Two-Determinant CCSD CAS | 2 2 12.1s Two-Determinant CCSD IAS | 1 1 10.4s 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[] Number of fitting functions in jkfit: 60 Number of fitting functions in jkfit after Cholesky: 60 Iter Energy DE Res Time 1 0.16708084 0.16708084 1.43e-01 0.00 2 -0.36496147 -0.53204231 1.32e-02 0.00 3 -0.41642019 -0.05145872 3.97e-03 0.00 4 -0.42443044 -0.00801025 1.49e-05 0.00 5 -0.42445976 -0.00002933 3.36e-07 0.00 6 -0.42446367 -0.00000390 5.99e-08 0.00 7 -0.42446454 -0.00000087 6.46e-10 0.01 8 -0.42446454 -0.00000000 8.50e-12 0.01 DF-UHF energy: -0.42446453965021214 ═══════════════════════════════════════════════════════════════ 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 Number of fitting functions in jkfit: 60 Number of fitting functions in jkfit after Cholesky: 60 Reference energy: -0.42446453965021436 ═══════════════════════════════════════════════════════════════ Number of orbitals: 10 Occupied α orbitals:[1, 2, 3] Occupied β orbitals:Int64[] Occupied α orbital energies: [-0.5485087716435187, 0.08966056330948202, 0.3304788908750968] Occupied β orbital energies: Float64[] Time for fock matrix: 0.00 UHF energy: -0.424464539650 Time for UHF energy: 0.00 UMP2 correlation energy: -0.002487546972 UMP2 total energy: -0.426952086622 SCS-UMP2 total energy: -0.425285430162 Time for MP2: 0.03 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.00070576 -0.00309877 0.00003353 5.54e-04 0.03 2 1.00108831 -0.00330086 -0.00001559 5.42e-05 0.08 3 1.00130010 -0.00332714 0.00000078 5.29e-07 0.11 4 1.00131838 -0.00332780 -0.00000003 1.83e-08 0.12 5 1.00132170 -0.00332783 0.00000001 2.41e-11 0.13 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00003468 |T2|²: 0.00128702 Time for total: 0.13 UDCSD correlation energy: -0.003327831647 UDCSD total energy: -0.427792371297 SCS-UDCSD total energy: -0.428790714057 Time for CC: 0.13 Time for ground state CC: 0.16 ═══════════════════════════════════════════════════════════════ Number of orbitals: 10 Occupied α orbitals:[1, 2, 3] Occupied β orbitals:Int64[] Occupied α orbital energies: [-0.5485087716435187, 0.08966056330948202, 0.3304788908750968] Occupied β orbital energies: Float64[] Time for fock matrix: 0.34 UHF energy: -0.424464539650 Time for UHF energy: 0.34 UMP2 correlation energy: -0.002487546972 UMP2 total energy: -0.426952086622 SCS-UMP2 total energy: -0.425285430162 Time for MP2: 0.27 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛUCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.00070576 -0.00309743 0.00003345 5.51e-04 1.13 2 1.00108735 -0.00329813 -0.00001519 5.36e-05 1.45 3 1.00129744 -0.00332388 0.00000082 5.24e-07 1.64 4 1.00131551 -0.00332453 -0.00000004 1.84e-08 1.84 5 1.00131886 -0.00332455 0.00000001 2.31e-11 2.05 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00003461 |T2|²: 0.00128425 Time for total: 2.05 ΛUCCSD correlation energy: -0.003324552977 ΛUCCSD total energy: -0.427789092627 SCS-ΛUCCSD total energy: -0.428221281731 Time for CC: 2.05 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛUCCSD Lagrange multipliers ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Iter SqNorm Corr.Norm Res Time 1 1.00132002 0.00131961 1.08e-07 0.12 2 1.00132056 0.00131996 1.04e-08 0.12 3 1.00132097 0.00132003 4.33e-11 0.13 Save singles Lagrange multipliers to file cc_multipliers_1 Save doubles Lagrange multipliers to file cc_multipliers_2 |LM1|²: 0.00003502 |LM2|²: 0.00128595 Time for ΛCC: 0.63 ΛUCCSD[T] total energy: -0.427789529967 ΛUCCSD(T) correlation energy: -0.003324996309 ΛUCCSD(T) total energy: -0.427789535960 Time for (T): 0.00 Time for ground state CC: 3.30 ═══════════════════════════════════════════════════════════════ Test Summary: | Pass Total Time CC | 5 5 52.5s H2- Empty Subspace Test | 5 5 52.4s 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" => "sto-3g", "jkfit" => "cc-pvdz-jkfit", "mpfit" => "cc-pvdz-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 7 Number of electrons: 10 Spin: 0 Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Number of fitting functions in jkfit: 116 Number of fitting functions in jkfit after Cholesky: 116 Iter Energy DE Res Time 1 -74.73348492 -74.73348492 4.56e-01 0.06 2 -74.94965446 -0.21616955 9.19e-03 0.06 3 -74.96399878 -0.01434432 3.67e-04 0.06 4 -74.96484948 -0.00085069 1.11e-05 0.07 5 -74.96488443 -0.00003495 2.00e-07 0.07 6 -74.96488511 -0.00000068 9.82e-11 0.07 DF-HF energy: -74.96488511045507 ═══════════════════════════════════════════════════════════════ Generating integrals Number of orbitals: 7 Number of electrons: 10 Spin: 0 Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Freezing 1 occupied orbitals Number of fitting functions in mpfit: 84 Number of fitting functions in mpfit after Cholesky: 84 norbs: 6 Number of fitting functions in jkfit: 116 Number of fitting functions in jkfit after Cholesky: 116 Reference energy: -74.96488511045513 ═══════════════════════════════════════════════════════════════ Number of orbitals: 6 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.2483121964260715, -0.595085769851382, -0.44908315598110926, -0.3893432048523939] Time for fock matrix: 0.00 HF energy: -74.964885110455 Time for HF energy: 0.00 MP2 correlation energy: -0.039136095344 MP2 total energy: -75.004021205800 SCS-MP2 total energy: -75.009838735953 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ QV-CCD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.01536054 -0.04959281 0.00000000 8.24e-03 0.00 2 1.02414095 -0.05380287 0.00000000 1.39e-03 0.01 3 1.03071511 -0.05471789 0.00000000 3.14e-05 0.01 4 1.03132136 -0.05473911 0.00000000 6.26e-07 0.01 5 1.03129526 -0.05473962 0.00000000 3.33e-08 0.02 6 1.03132084 -0.05473964 0.00000000 1.89e-09 0.03 7 1.03130973 -0.05473964 0.00000000 2.39e-10 0.05 8 1.03131277 -0.05473964 0.00000000 6.74e-13 0.05 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00000000 |T2|²: 0.03131277 Time for total: 0.05 QV-CCD correlation energy: -0.054739641725 QV-CCD total energy: -75.019624752180 Time for CC: 0.05 Time for ground state CC: 0.06 ═══════════════════════════════════════════════════════════════ Test Summary: | Pass Total Time QV-CC | 1 1 5.6s QV-CCD Closed-Shell Test | 1 1 5.6s ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Iter Energy DE Res Time 1 -75.71237683 -75.71237683 2.19e+00 0.02 2 -76.00707451 -0.29469768 5.51e-02 0.04 3 -76.02016204 -0.01308753 2.35e-03 0.05 4 -76.02126315 -0.00110111 4.84e-04 0.07 5 -76.02144128 -0.00017813 2.27e-05 0.09 6 -76.02145365 -0.00001237 1.86e-06 0.11 7 -76.02145510 -0.00000145 2.38e-08 0.13 8 -76.02145512 -0.00000002 8.11e-10 0.15 9 -76.02145512 -0.00000000 3.21e-11 0.16 DF-HF energy: -76.02145512433405 ═══════════════════════════════════════════════════════════════ 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}) Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Occupied orbital energies: [-20.558150568175893, -1.3165583481018244, -0.6762066869198478, -0.5597323590763958, -0.49058172875865796] Number of fitting functions in mpfit: 84 Number of fitting functions in mpfit after Cholesky: 84 Reference energy: -76.021455124334 Freezing 1 occupied orbitals ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-MP2 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for DF-MP2: 3-index integrals: 0.06 Save doubles amplitudes to file cc_amplitudes_2 Time for energy calculation: 0.48 MP2 correlation energy: -0.204722983027 MP2 total energy: -76.226178107362 SCS-MP2 total energy: -76.222519296701 ═══════════════════════════════════════════════════════════════ 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 Number of fitting functions in mpfit: 84 Number of fitting functions in mpfit after Cholesky: 84 norbs: 23 Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Reference energy: -76.02145512433405 writing fcidump DF_HF_TEST.FCIDUMP Write fcidump DF_HF_TEST.FCIDUMP ═══════════════════════════════════════════════════════════════ Time for read fcidump: 0.07 Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3165583481018235, -0.6762066869198465, -0.5597323590763955, -0.49058172875865674] Time for fock matrix: 0.00 HF energy: -76.021455124334 Time for HF energy: 0.00 MP2 correlation energy: -0.204722983045 MP2 total energy: -76.226178107379 SCS-MP2 total energy: -76.222519296718 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.05248514 -0.21409702 0.00043534 1.50e-02 0.01 2 1.05783275 -0.21848335 0.00020430 1.55e-03 0.03 3 1.06195415 -0.21911034 0.00005615 9.69e-05 0.04 4 1.06308152 -0.21914956 0.00001039 6.08e-06 0.06 5 1.06331094 -0.21915089 0.00000385 5.42e-07 0.08 6 1.06335544 -0.21915056 0.00000048 7.68e-08 0.09 7 1.06337186 -0.21915037 0.00000031 6.88e-09 0.11 8 1.06337609 -0.21915027 0.00000015 4.06e-10 0.12 9 1.06337692 -0.21915025 0.00000006 2.34e-11 0.14 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00078470 |T2|²: 0.06259221 Time for total: 0.14 DCSD correlation energy: -0.219150247426 DCSD total energy: -76.240605371760 SCS-DCSD total energy: -76.256225665736 Time for CC: 0.14 Time for ground state CC: 0.22 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Occupied orbital energies: [-20.558150568175893, -1.3165583481018244, -0.6762066869198478, -0.5597323590763958, -0.49058172875865796] Number of fitting functions in mpfit: 84 Number of fitting functions in mpfit after Cholesky: 84 Reference energy: -76.021455124334 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: 1.0e-5 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 1.0e-5 MP2 correlation energy: -0.2047229830274975 SVD-basis size: 73 SVD-basis size: 31 Calculating intermediates... Starting guess energy: -0.2044160971053568 Iter SqNorm Energy DE Res Time 1 1.03942215 -0.21533693 -0.00021496 1.13e-02 0.74 2 1.04623700 -0.22011906 -0.00011116 9.27e-04 0.76 3 1.04994826 -0.22066608 0.00004132 2.48e-05 0.79 4 1.05053078 -0.22067253 0.00001406 9.85e-07 0.82 5 1.05062617 -0.22066335 0.00000213 4.57e-08 0.84 6 1.05063876 -0.22066155 0.00000042 1.82e-09 0.87 7 1.05064103 -0.22066129 0.00000008 2.54e-11 0.90 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00075421 |T2|²: 0.04988681 SVD-DCSD correlation energy: -0.220661291247 SVD-DCSD total energy: -76.242116415581 SVD-DCSD corrected correlation energy: -0.220968177170 SVD-DCSD corrected total energy: -76.242423301504 SCS-SVD-DCSD total energy: -76.258171384338 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Occupied orbital energies: [-20.558150568175893, -1.3165583481018244, -0.6762066869198478, -0.5597323590763958, -0.49058172875865796] Number of fitting functions in mpfit: 84 Number of fitting functions in mpfit after Cholesky: 84 Reference energy: -76.021455124334 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: 1.0e-5 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 1.0e-5 MP2 correlation energy: -0.2047229830274975 Read doubles amplitudes from file cc_amplitudes_2 SVD-basis size: 73 SVD-basis size: 31 Calculating intermediates... Starting guess energy: -0.20472298302749753 Iter SqNorm Energy DE Res Time 1 1.05248514 -0.21538660 0.00053013 1.32e-02 0.02 2 1.05884840 -0.21985284 0.00019122 1.22e-03 0.05 3 1.06309735 -0.22030445 0.00008800 4.50e-05 0.08 4 1.06395058 -0.22029430 0.00002167 2.80e-06 0.10 5 1.06411962 -0.22028470 0.00000802 3.32e-07 0.13 6 1.06416108 -0.22028025 0.00000178 4.06e-08 0.16 7 1.06417542 -0.22027889 0.00000039 1.99e-09 0.19 8 1.06417673 -0.22027868 0.00000010 1.16e-10 0.22 9 1.06417711 -0.22027861 0.00000002 4.41e-12 0.25 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00080465 |T2|²: 0.06337245 SVD-DCSD correlation energy: -0.220278613408 SVD-DCSD total energy: -76.241733737743 SCS-SVD-DCSD total energy: -76.257617876947 ═══════════════════════════════════════════════════════════════ ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Iter Energy DE Res Time 1 -75.48923714 -75.48923714 2.19e+00 0.00 2 -75.75778496 -0.26854782 7.32e-02 0.01 3 -75.78820383 -0.03041886 6.76e-03 0.01 4 -75.79177190 -0.00356807 2.43e-04 0.01 5 -75.79197008 -0.00019818 5.83e-05 0.01 6 -75.79199374 -0.00002366 3.30e-06 0.02 7 -75.79199533 -0.00000159 2.54e-07 0.02 8 -75.79199544 -0.00000011 6.80e-09 0.03 9 -75.79199545 -0.00000000 5.68e-10 0.03 10 -75.79199545 -0.00000000 4.51e-11 0.03 DF-UHF energy: -75.79199544709886 ═══════════════════════════════════════════════════════════════ Geometry: 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-pVTZ; o=avdz; \n h={! hydrogen (4s,1p) -> [2s,1p]\n s, H , 13.0100000, 1.9620000, 0.4446000, 0.1220000\n c, 1.4, 0.0196850, 0.1379770, 0.4781480, 0.5012400\n c, 4.4, 1.0000000\n p, H , 0.7270000\n c, 1.1, 1.0000000}", "jkfit" => "vtz-jkfit", "mpfit" => "avtz-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 33 Number of electrons: 10 Spin: 0 Number of orbitals: 33 Occupied orbitals:[1, 2, 3, 4, 5] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Iter Energy DE Res Time 1 -75.72116584 -75.72116584 2.91e+00 0.00 2 -76.01927505 -0.29810921 8.79e-02 0.01 3 -76.03309749 -0.01382245 4.73e-03 0.01 4 -76.03470771 -0.00161022 1.84e-03 0.01 5 -76.03516798 -0.00046026 2.53e-05 0.01 6 -76.03517940 -0.00001142 2.19e-06 0.02 7 -76.03518061 -0.00000121 4.91e-08 0.02 8 -76.03518064 -0.00000003 1.44e-09 0.02 9 -76.03518064 -0.00000000 3.19e-11 0.03 DF-HF energy: -76.03518063983141 ═══════════════════════════════════════════════════════════════ Generating integrals Number of orbitals: 33 Number of electrons: 10 Spin: 0 Number of orbitals: 33 Occupied orbitals:[1, 2, 3, 4, 5] Freezing 1 occupied orbitals Number of fitting functions in mpfit: 198 Number of fitting functions in mpfit after Cholesky: 198 norbs: 32 Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Reference energy: -76.0351806398314 ═══════════════════════════════════════════════════════════════ Number of orbitals: 32 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3353047428625304, -0.695024679138094, -0.5778689026450796, -0.5058022647236238] Time for fock matrix: 0.00 HF energy: -76.035180639831 Time for HF energy: 0.00 MP2 correlation energy: -0.221705890728 MP2 total energy: -76.256886530559 SCS-MP2 total energy: -76.252228301212 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.06144739 -0.22919616 0.00034644 1.64e-02 0.03 2 1.06640118 -0.23428495 0.00052870 1.71e-03 0.05 3 1.07161968 -0.23501133 0.00019515 1.53e-04 0.08 4 1.07356433 -0.23504205 0.00002425 1.39e-05 0.11 5 1.07414944 -0.23504070 0.00001041 9.11e-07 0.14 6 1.07425997 -0.23503731 0.00000154 8.43e-08 0.17 7 1.07428949 -0.23503652 0.00000027 5.95e-09 0.20 8 1.07429565 -0.23503633 0.00000008 4.21e-10 0.22 9 1.07429647 -0.23503630 0.00000003 4.40e-11 0.25 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00281117 |T2|²: 0.07148530 Time for total: 0.26 DCSD correlation energy: -0.235036297581 DCSD total energy: -76.270216937412 SCS-DCSD total energy: -76.287077829763 Time for CC: 0.26 Time for ground state CC: 0.26 ═══════════════════════════════════════════════════════════════ 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] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Iter Energy DE Res Time 1 -75.48923714 -75.48923714 2.19e+00 0.00 2 -75.75778496 -0.26854782 7.32e-02 0.01 3 -75.78820383 -0.03041886 6.76e-03 0.01 4 -75.79177190 -0.00356807 2.43e-04 0.01 5 -75.79197008 -0.00019818 5.83e-05 0.01 6 -75.79199374 -0.00002366 3.30e-06 0.02 7 -75.79199533 -0.00000159 2.54e-07 0.02 8 -75.79199544 -0.00000011 6.80e-09 0.03 9 -75.79199545 -0.00000000 5.68e-10 0.03 10 -75.79199545 -0.00000000 4.51e-11 0.03 DF-UHF energy: -75.79199544709886 ═══════════════════════════════════════════════════════════════ 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 Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Reference energy: -75.79199544709887 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3] Occupied α orbital energies: [-1.5640344943392965, -0.8401058955233178, -0.7836660809233157, -0.7659036217616292, -0.16712997492168993] Occupied β orbital energies: [-1.3652459647084527, -0.7945156276996954, -0.6904699134625748] Time for fock matrix: 0.00 UHF energy: -75.791995447099 Time for UHF energy: 0.00 UMP2 correlation energy: -0.166089598858 UMP2 total energy: -75.958085045957 SCS-UMP2 total energy: -75.954330161429 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.04163779 -0.18090298 0.00076344 1.49e-02 0.05 2 1.05038797 -0.18571768 0.00010990 1.70e-03 0.10 3 1.05561444 -0.18654675 0.00011210 1.38e-04 0.14 4 1.05715900 -0.18663977 0.00002625 1.98e-05 0.19 5 1.05769041 -0.18665624 -0.00000089 2.98e-06 0.24 6 1.05785690 -0.18665839 -0.00000077 2.90e-07 0.29 7 1.05787855 -0.18665856 -0.00000021 2.84e-08 0.33 8 1.05787729 -0.18665858 0.00000007 5.33e-09 0.38 9 1.05787468 -0.18665860 -0.00000006 2.73e-10 0.43 10 1.05787414 -0.18665861 -0.00000005 1.43e-11 0.47 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00112515 |T2|²: 0.05674898 Time for total: 0.48 UDCSD correlation energy: -0.186658605405 UDCSD total energy: -75.978654052504 SCS-UDCSD total energy: -75.995213635982 Time for CC: 0.48 Time for ground state CC: 0.48 ═══════════════════════════════════════════════════════════════ 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] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Iter Energy DE Res Time 1 -75.21795603 -75.21795603 6.98e+00 0.02 2 -75.60357269 -0.38561667 9.50e-02 0.04 3 -75.62903932 -0.02546663 2.49e-02 0.06 4 -75.63290395 -0.00386463 5.70e-04 0.08 5 -75.63308155 -0.00017760 6.77e-05 0.10 6 -75.63311306 -0.00003151 1.76e-05 0.12 7 -75.63312301 -0.00000995 1.16e-06 0.14 8 -75.63312354 -0.00000053 4.55e-08 0.16 9 -75.63312356 -0.00000002 8.49e-10 0.18 10 -75.63312356 -0.00000000 1.38e-11 0.21 DF-UHF energy: -75.63312356180252 ═══════════════════════════════════════════════════════════════ 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 Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Reference energy: -75.63312356180252 writing fcidump DF_UHF_TEST.FCIDUMP Write fcidump DF_UHF_TEST.FCIDUMP ═══════════════════════════════════════════════════════════════ UHFTime for read fcidump: 0.29 Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4] Occupied β orbitals:[1, 2, 3] Occupied α orbital energies: [-1.8882205683676023, -1.18817838756243, -1.119824594405719, -1.0830297172847618] Occupied β orbital energies: [-1.7288848363920515, -1.1490978096547337, -1.031549188058154] Time for fock matrix: 0.00 UHF energy: -75.633123561803 Time for UHF energy: 0.00 UMP2 correlation energy: -0.153562553601 UMP2 total energy: -75.786686115404 SCS-UMP2 total energy: -75.786371438955 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.03657778 -0.16575341 0.00056330 1.39e-02 0.04 2 1.04300836 -0.16980045 0.00012286 1.63e-03 0.08 3 1.04680507 -0.17048360 0.00009755 1.52e-04 0.12 4 1.04792073 -0.17057536 0.00002104 2.53e-05 0.16 5 1.04833081 -0.17059635 -0.00000048 4.32e-06 0.20 6 1.04847194 -0.17060044 0.00000055 4.13e-07 0.25 7 1.04849395 -0.17060089 0.00000037 3.19e-08 0.34 8 1.04849638 -0.17060091 0.00000024 5.00e-09 0.39 9 1.04849655 -0.17060091 0.00000019 4.84e-10 0.43 10 1.04849658 -0.17060091 0.00000003 6.10e-11 0.47 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00080508 |T2|²: 0.04769150 Time for total: 0.47 UCCSD correlation energy: -0.170600912256 UCCSD total energy: -75.803724474058 SCS-UCCSD total energy: -75.845049914693 Time for CC: 0.47 Time for ground state CC: 0.77 ═══════════════════════════════════════════════════════════════ Geometry: /home/pkgeval/.julia/packages/ElemCo/UEW7V/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] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Nuclear Electronic Energy: 8.802603147331373 Hessian Type: Combined Second-Order and Super-CI Approximation Initial energy: -74.45910852101984 Initial norm of g: 2.6897294531819504 Iter Energy DE norm(g) Time trust sumx2 α microIter 1 -74.79998917 -0.34088065 1.41192431 44.05 0.632000 0.175444 2.174559 8 3 2 -75.29785073 -0.49786156 0.85094228 45.87 0.758400 0.682298 1.214347 14 3 3 -75.38635338 -0.08850265 0.33222849 45.88 0.910080 0.301982 1.000000 15 3 4 -75.39291428 -0.00656090 0.21812260 45.89 0.910080 0.089883 1.000000 5 1 5 -75.39436514 -0.00145087 0.13110035 45.90 0.910080 0.038693 1.000000 3 1 6 -75.39487860 -0.00051346 0.08658222 45.91 0.910080 0.028636 1.000000 4 1 7 -75.39508859 -0.00020998 0.05452338 45.92 0.910080 0.017030 1.000000 4 1 8 -75.39517262 -0.00008403 0.03549110 45.93 0.910080 0.011386 1.000000 4 1 9 -75.39520772 -0.00003511 0.02269442 45.94 0.910080 0.007189 1.000000 4 1 10 -75.39522211 -0.00001439 0.01466165 45.95 0.910080 0.004690 1.000000 4 1 11 -75.39522811 -0.00000599 0.00941904 45.96 0.910080 0.003013 1.000000 4 1 12 -75.39523058 -0.00000247 0.00607077 45.97 0.910080 0.001970 1.000000 4 1 13 -75.39523161 -0.00000103 0.00390563 45.98 0.910080 0.001299 1.000000 4 1 14 -75.39523203 -0.00000043 0.00251530 45.99 0.910080 0.000889 1.000000 4 1 15 -75.39523221 -0.00000018 0.00161897 46.00 0.910080 0.000645 1.000000 4 1 16 -75.39523228 -0.00000007 0.00104238 46.02 0.910080 0.000512 1.000000 4 1 17 -75.39523231 -0.00000003 0.00067103 46.03 0.910080 0.000446 1.000000 4 1 18 -75.39523233 -0.00000001 0.00043201 46.04 0.910080 0.000417 1.000000 4 1 19 -75.39523233 -0.00000001 0.00027812 46.05 0.910080 0.000404 1.000000 4 1 20 -75.39523233 -0.00000000 0.00017905 46.06 0.910080 0.000400 1.000000 4 1 21 -75.39523233 -0.00000000 0.00011527 46.17 0.910080 0.000399 1.000000 4 1 22 -75.39523233 -0.00000000 0.00007421 46.18 0.910080 0.000400 1.000000 4 1 23 -75.39523233 -0.00000000 0.00004777 46.18 0.910080 0.000399 1.000000 4 1 24 -75.39523233 -0.00000000 0.00003076 46.19 0.910080 0.000401 1.000000 4 1 25 -75.39523233 -0.00000000 0.00001980 46.20 0.910080 0.000402 1.000000 4 1 26 -75.39523233 -0.00000000 0.00001275 46.20 0.910080 0.000387 1.000000 4 1 27 -75.39523233 -0.00000000 0.00000821 46.21 0.910080 0.000376 1.000000 4 1 28 -75.39523233 -0.00000000 0.00000529 46.22 0.910080 0.000903 1.000000 3 1 Not converged! Test Summary: | Pass Total Time DF | 16 16 3m13.8s DF-HF Closed-Shell Test | 8 8 50.5s DF-HF Closed-Shell Test 2 | 3 3 3.1s DF-HF Open-Shell Test | 4 4 7.1s DF-MCSCF HIGH-SPIN OPEN SHELL Test | 1 1 2m12.8s ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Positron DF-HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 5 Number of electrons: 2 Number of positrons: 1 Spin: 0 Number of orbitals: 5 Occupied orbitals:[1] Number of fitting functions in jkfit: 18 Number of fitting functions in jkfit after Cholesky: 18 Iter Energy DE Res Time 1 -0.50746602 -0.50746602 3.12e-02 0.00 2 -0.60973814 -0.10227212 1.49e-03 0.00 3 -0.61207201 -0.00233387 5.17e-05 0.00 4 -0.61224017 -0.00016816 3.23e-09 0.00 5 -0.61224018 -0.00000001 3.60e-10 0.00 6 -0.61224018 -0.00000000 1.29e-10 0.00 7 -0.61224018 -0.00000000 6.59e-11 0.00 DF-HF energy: -0.6122401827121476 ═══════════════════════════════════════════════════════════════ ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Positron DF-HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 126 Number of electrons: 4 Number of positrons: 1 Spin: 0 Number of orbitals: 126 Occupied orbitals:[1, 2] Number of fitting functions in jkfit: 69 Number of fitting functions in jkfit after Cholesky: 69 Iter Energy DE Res Time 1 -7.89171971 -7.89171971 3.70e-01 0.05 2 -7.97419349 -0.08247378 3.85e-02 0.11 3 -7.98922235 -0.01502886 1.70e-02 0.17 4 -7.99137296 -0.00215060 4.06e-03 0.22 5 -7.99198435 -0.00061139 8.07e-05 0.28 6 -7.99199820 -0.00001385 1.81e-06 0.34 7 -7.99199878 -0.00000058 7.20e-08 0.40 8 -7.99199880 -0.00000001 2.89e-09 0.47 9 -7.99199880 -0.00000000 3.49e-10 0.53 10 -7.99199880 -0.00000000 4.68e-12 0.60 DF-HF energy: -7.991998796258624 ═══════════════════════════════════════════════════════════════ Test Summary: | Pass Total Time POS | 2 2 8.8s Positron DF-HF Closed-Shell Test | 2 2 8.8s 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] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Iter Energy DE Res Time 1 -75.71237683 -75.71237683 2.19e+00 0.00 2 -76.00707451 -0.29469768 5.51e-02 0.00 3 -76.02016204 -0.01308753 2.35e-03 0.01 4 -76.02126315 -0.00110111 4.84e-04 0.01 5 -76.02144128 -0.00017813 2.27e-05 0.01 6 -76.02145365 -0.00001237 1.86e-06 0.01 7 -76.02145510 -0.00000145 2.38e-08 0.01 8 -76.02145512 -0.00000002 8.11e-10 0.02 9 -76.02145512 -0.00000000 3.21e-11 0.02 DF-HF energy: -76.0214551243341 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Occupied orbital energies: [-20.558150568175893, -1.3165583481018286, -0.6762066869198505, -0.5597323590764134, -0.490581728758667] Number of fitting functions in mpfit: 84 Number of fitting functions in mpfit after Cholesky: 84 Reference energy: -76.021455124334 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: 1.0e-5 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 1.0e-5 MP2 correlation energy: -0.20472298302750072 SVD-basis size: 73 SVD-basis size: 31 Calculating intermediates... Starting guess energy: -0.20441609710536018 Iter SqNorm Energy DE Res Time 1 1.03942215 -0.21533693 -0.00021496 1.13e-02 0.05 2 1.04623700 -0.22011906 -0.00011116 9.27e-04 0.09 3 1.04994826 -0.22066608 0.00004132 2.48e-05 0.24 4 1.05053078 -0.22067253 0.00001406 9.85e-07 0.29 5 1.05062617 -0.22066335 0.00000213 4.57e-08 0.34 6 1.05063876 -0.22066155 0.00000042 1.82e-09 0.37 7 1.05064103 -0.22066129 0.00000008 2.54e-11 0.53 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00075421 |T2|²: 0.04988681 SVD-DCSD correlation energy: -0.220661291247 SVD-DCSD total energy: -76.242116415581 SVD-DCSD corrected correlation energy: -0.220968177170 SVD-DCSD corrected total energy: -76.242423301504 SCS-SVD-DCSD total energy: -76.258171384338 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Occupied orbital energies: [-20.558150568175893, -1.3165583481018286, -0.6762066869198505, -0.5597323590764134, -0.490581728758667] Number of fitting functions in mpfit: 84 Number of fitting functions in mpfit after Cholesky: 84 Reference energy: -76.021455124334 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: 1.0e-5 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 1.0e-5 MP2 correlation energy: -0.20472298302750072 SVD-basis size: 73 SVD-basis size: 31 Calculating intermediates... Starting guess energy: -0.20441609710536018 Iter SqNorm Energy DE Res Time 1 1.03942215 -0.21533693 -0.00021494 9.34e-03 0.01 2 1.04590861 -0.21905304 -0.00036012 6.98e-04 0.02 3 1.04876378 -0.21960957 -0.00001260 9.85e-06 0.04 4 1.04905021 -0.21963409 -0.00000017 1.35e-07 0.05 5 1.04907263 -0.21963423 0.00000006 1.08e-09 0.06 6 1.04907280 -0.21963416 -0.00000003 9.25e-12 0.08 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00000000 |T2|²: 0.04907280 SVD-DCD correlation energy: -0.219634156784 SVD-DCD total energy: -76.241089281118 SVD-DCD corrected correlation energy: -0.219941042706 SVD-DCD corrected total energy: -76.241396167040 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Occupied orbital energies: [-20.558150568175893, -1.3165583481018286, -0.6762066869198505, -0.5597323590764134, -0.490581728758667] Number of fitting functions in mpfit: 84 Number of fitting functions in mpfit after Cholesky: 84 Reference energy: -76.021455124334 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: 1.0e-5 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 1.0e-5 MP2 correlation energy: -0.20472298302750072 SVD-basis size: 73 SVD-basis size: 31 Calculating intermediates... Starting guess energy: -0.20441609710536018 Iter SqNorm Energy DE Res Time 1 1.03942215 -0.21538305 -0.00023518 1.18e-02 0.02 2 1.04633024 -0.22029950 -0.00008703 9.59e-04 0.04 3 1.05011824 -0.22083427 0.00004472 2.58e-05 0.07 4 1.05071490 -0.22084171 0.00001487 1.16e-06 0.09 5 1.05081967 -0.22083280 0.00000249 6.70e-08 0.12 6 1.05083562 -0.22083076 0.00000054 2.73e-09 0.14 7 1.05083831 -0.22083044 0.00000011 4.14e-11 0.17 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00081692 |T2|²: 0.05002139 SVD-DCSD correlation energy: -0.220830437755 SVD-DCSD total energy: -76.242285562089 SVD-DCSD corrected correlation energy: -0.221137323677 SVD-DCSD corrected total energy: -76.242592448011 SCS-SVD-DCSD total energy: -76.258344947326 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Occupied orbital energies: [-20.558150568175893, -1.3165583481018286, -0.6762066869198505, -0.5597323590764134, -0.490581728758667] Number of fitting functions in mpfit: 84 Number of fitting functions in mpfit after Cholesky: 84 Reference energy: -76.021455124334 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: 1.0e-5 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 1.0e-5 MP2 correlation energy: -0.20472298302750072 Read doubles amplitudes from file cc_amplitudes_2 SVD-basis size: 73 SVD-basis size: 31 Calculating intermediates... Starting guess energy: -0.20472298302750075 Iter SqNorm Energy DE Res Time 1 1.05248514 -0.21538660 0.00053013 1.32e-02 0.02 2 1.05884840 -0.21985284 0.00019122 1.22e-03 0.05 3 1.06309735 -0.22030445 0.00008800 4.50e-05 0.08 4 1.06395058 -0.22029430 0.00002167 2.80e-06 0.11 5 1.06411962 -0.22028470 0.00000802 3.32e-07 0.14 6 1.06416108 -0.22028025 0.00000178 4.06e-08 0.23 7 1.06417542 -0.22027889 0.00000039 1.99e-09 0.26 8 1.06417673 -0.22027868 0.00000010 1.16e-10 0.29 9 1.06417711 -0.22027861 0.00000002 4.41e-12 0.35 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00080465 |T2|²: 0.06337245 SVD-DCSD correlation energy: -0.220278613408 SVD-DCSD total energy: -76.241733737742 SCS-SVD-DCSD total energy: -76.257617876947 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Occupied orbital energies: [-20.558150568175893, -1.3165583481018286, -0.6762066869198505, -0.5597323590764134, -0.490581728758667] Number of fitting functions in mpfit: 84 Number of fitting functions in mpfit after Cholesky: 84 Reference energy: -76.021455124334 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: 1.0e-5 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 1.0e-5 MP2 correlation energy: -0.20472298302750072 Read doubles amplitudes from file cc_amplitudes_2 SVD-basis size: 73 SVD-basis size: 31 Calculating intermediates... Starting guess energy: -0.22030176308289512 Iter SqNorm Energy DE Res Time 1 1.06337242 -0.21956549 -0.00031410 2.77e-03 0.03 2 1.06297732 -0.22066383 0.00040459 1.58e-04 0.06 3 1.06355306 -0.22062366 0.00012657 1.33e-05 0.08 4 1.06389305 -0.22057140 0.00002257 1.40e-06 0.11 5 1.06400221 -0.22056268 0.00000508 2.10e-07 0.17 6 1.06404386 -0.22055929 0.00000044 1.97e-08 0.19 7 1.06405342 -0.22055835 -0.00000023 7.97e-10 0.22 8 1.06405402 -0.22055823 -0.00000005 5.45e-11 0.25 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00079482 |T2|²: 0.06325920 SVD-DCSD correlation energy: -0.220558230549 SVD-DCSD total energy: -76.242013354883 SCS-SVD-DCSD total energy: -76.257935245555 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Occupied orbital energies: [-20.558150568175893, -1.3165583481018286, -0.6762066869198505, -0.5597323590764134, -0.490581728758667] Number of fitting functions in mpfit: 84 Number of fitting functions in mpfit after Cholesky: 84 Reference energy: -76.021455124334 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: 1.0e-5 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 1.0e-5 MP2 correlation energy: -0.20472298302750072 Read doubles amplitudes from file cc_amplitudes_2 SVD-basis size: 73 SVD-basis size: 31 Calculating intermediates... Starting guess energy: -0.2205810645736761 Iter SqNorm Energy DE Res Time 1 1.06325887 -0.21936486 -0.00041265 3.36e-03 0.02 2 1.06258684 -0.22051993 0.00038021 1.43e-04 0.05 3 1.06313223 -0.22046743 0.00011624 1.38e-05 0.08 4 1.06347631 -0.22042163 0.00002021 1.30e-06 0.10 5 1.06358650 -0.22041407 0.00000305 2.32e-07 0.13 6 1.06363167 -0.22041058 0.00000030 1.52e-08 0.16 7 1.06363886 -0.22040975 -0.00000008 4.66e-10 0.19 8 1.06363851 -0.22040971 -0.00000001 2.97e-11 0.22 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00079766 |T2|²: 0.06284085 SVD-DCSD correlation energy: -0.220409714654 SVD-DCSD total energy: -76.241864838988 SCS-SVD-DCSD total energy: -76.257776761219 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Occupied orbital energies: [-20.558150568175893, -1.3165583481018286, -0.6762066869198505, -0.5597323590764134, -0.490581728758667] Number of fitting functions in mpfit: 84 Number of fitting functions in mpfit after Cholesky: 84 Reference energy: -76.021455124334 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: 1.0e-5 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 1.0e-5 MP2 correlation energy: -0.20472298302750072 Read doubles amplitudes from file cc_amplitudes_2 SVD-basis size: 73 SVD-basis size: 31 Calculating intermediates... Starting guess energy: -0.22043233620585317 Iter SqNorm Energy DE Res Time 1 1.06284069 -0.21923051 -0.00012443 3.31e-03 0.03 2 1.06279671 -0.22042481 0.00043850 1.64e-04 0.06 3 1.06364644 -0.22034157 0.00011183 1.30e-05 0.08 4 1.06403196 -0.22028948 0.00001736 1.10e-06 0.11 5 1.06413429 -0.22028222 0.00000316 1.71e-07 0.14 6 1.06417011 -0.22027958 0.00000001 1.30e-08 0.17 7 1.06417788 -0.22027866 -0.00000009 4.11e-10 0.20 8 1.06417725 -0.22027862 0.00000001 2.37e-11 0.23 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00080459 |T2|²: 0.06337266 SVD-DCSD correlation energy: -0.220278618537 SVD-DCSD total energy: -76.241733742871 SCS-SVD-DCSD total energy: -76.257617878087 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Occupied orbital energies: [-20.558150568175893, -1.3165583481018286, -0.6762066869198505, -0.5597323590764134, -0.490581728758667] Number of fitting functions in mpfit: 84 Number of fitting functions in mpfit after Cholesky: 84 Reference energy: -76.021455124334 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: 1.0e-5 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 1.0e-5 MP2 correlation energy: -0.20472298302750072 Read doubles amplitudes from file cc_amplitudes_2 SVD-basis size: 73 SVD-basis size: 31 Calculating intermediates... Starting guess energy: -0.2203017798213699 Iter SqNorm Energy DE Res Time 1 1.06337246 -0.21904053 -0.00041062 3.35e-03 0.02 2 1.06270421 -0.22038614 0.00036925 1.61e-04 0.05 3 1.06335612 -0.22032889 0.00010112 1.48e-05 0.08 4 1.06369267 -0.22028873 0.00001935 1.43e-06 0.10 5 1.06380132 -0.22028170 0.00000341 2.69e-07 0.13 6 1.06384204 -0.22027880 0.00000055 3.82e-08 0.16 7 1.06385441 -0.22027759 0.00000024 2.09e-09 0.19 8 1.06385449 -0.22027753 -0.00000000 1.16e-10 2.08 9 1.06385477 -0.22027750 -0.00000003 7.09e-12 2.11 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00081181 |T2|²: 0.06304296 SVD-DCSD correlation energy: -0.220277504113 SVD-DCSD total energy: -76.241732628447 SCS-SVD-DCSD total energy: -76.257611811718 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Occupied orbital energies: [-20.558150568175893, -1.3165583481018286, -0.6762066869198505, -0.5597323590764134, -0.490581728758667] Number of fitting functions in mpfit: 84 Number of fitting functions in mpfit after Cholesky: 84 Reference energy: -76.021455124334 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: 1.0e-6 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 1.0e-6 Read doubles amplitudes from file cc_amplitudes_2 decompose full doubles (can be slow!) SVD-basis size: 41 Calculating intermediates... Starting guess energy: -0.22030063506084743 Iter SqNorm Energy DE Res Time 1 1.06304286 -0.21880374 -0.00046299 3.71e-03 0.04 2 1.06224413 -0.22023779 0.00035786 1.71e-04 0.08 3 1.06292965 -0.22018993 0.00008844 1.59e-05 0.11 4 1.06326191 -0.22014923 0.00001500 1.24e-06 0.15 5 1.06334820 -0.22014448 0.00000312 2.08e-07 0.19 6 1.06338012 -0.22014289 0.00000040 2.26e-08 0.23 7 1.06338985 -0.22014194 0.00000022 1.20e-09 0.26 8 1.06339025 -0.22014177 0.00000007 8.95e-11 0.31 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00077192 |T2|²: 0.06261833 SVD-DCSD correlation energy: -0.220141774414 SVD-DCSD total energy: -76.241596898748 SCS-SVD-DCSD total energy: -76.257478522978 ═══════════════════════════════════════════════════════════════ Test Summary: | Pass Total Time SVD | 9 9 23.6s SVD-DCSD Closed-Shell Test | 9 9 23.5s ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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/UEW7V/test/files/orbs.matrop ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ using ElemCo @testset "H2O Molpro XML Import Test" begin epsilon = 1.e-8 @print_input @molpro_input energy = @cc dcsd @test isapprox(last_energy(energy), -76.240578778725, atol=epsilon) basis = Dict("mpfit" => "vqz-mpfit") @molpro_input energy = @cc dcsd @molpro_output energy @test isapprox(last_energy(energy), -76.240437440160, atol=epsilon) rm(MI["ECVARIABLES"]) end ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Geometry: 3 O 0.0 1.46876180912858e-17 -0.0688914995980905 H 0.0 0.788010753606722 0.546769975727568 H 0.0 -0.788010753606722 0.546769975727568 Basis: VDZ Importing Molpro orbitals from files/orbs.dat Orbitals imported from Molpro: 24 orbitals. 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 Number of fitting functions in mpfit: 84 Number of fitting functions in mpfit after Cholesky: 84 norbs: 23 Number of fitting functions in jkfit: 116 Number of fitting functions in jkfit after Cholesky: 116 Reference energy: -76.02143681442692 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3165524072012726, -0.6761981173706924, -0.5597271529950861, -0.4905712833240914] Time for fock matrix: 0.00 HF energy: -76.021436814427 Time for HF energy: 0.00 MP2 correlation energy: -0.204714840882 MP2 total energy: -76.226151655309 SCS-MP2 total energy: -76.222492908769 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.05248158 -0.21408903 0.00043529 1.50e-02 0.01 2 1.05782858 -0.21847498 0.00020424 1.55e-03 0.03 3 1.06194961 -0.21910203 0.00005615 9.69e-05 0.04 4 1.06307705 -0.21914128 0.00001040 6.08e-06 0.05 5 1.06330653 -0.21914261 0.00000385 5.42e-07 0.07 6 1.06335104 -0.21914227 0.00000048 7.68e-08 0.08 7 1.06336747 -0.21914209 0.00000031 6.88e-09 0.10 8 1.06337170 -0.21914199 0.00000015 4.06e-10 0.12 9 1.06337253 -0.21914196 0.00000006 2.34e-11 0.13 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00078392 |T2|²: 0.06258861 Time for total: 0.13 DCSD correlation energy: -0.219141964298 DCSD total energy: -76.240578778725 SCS-DCSD total energy: -76.256198508091 Time for CC: 0.13 Time for ground state CC: 0.14 ═══════════════════════════════════════════════════════════════ Geometry: 3 O 0.0 1.46876180912858e-17 -0.0688914995980905 H 0.0 0.788010753606722 0.546769975727568 H 0.0 -0.788010753606722 0.546769975727568 Basis: Dict("ao" => "VDZ", "mpfit" => "vqz-mpfit") Importing Molpro orbitals from files/orbs.dat Orbitals imported from Molpro: 24 orbitals. 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 Number of fitting functions in mpfit: 242 Number of fitting functions in mpfit after Cholesky: 242 norbs: 23 Number of fitting functions in jkfit: 116 Number of fitting functions in jkfit after Cholesky: 116 Reference energy: -76.02143681442692 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3165524072012733, -0.6761981173706917, -0.5597271529950868, -0.49057128332409045] Time for fock matrix: 0.00 HF energy: -76.021436814427 Time for HF energy: 0.00 MP2 correlation energy: -0.204722429092 MP2 total energy: -76.226159243519 SCS-MP2 total energy: -76.222545297410 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.05248357 -0.21398841 0.00043145 1.48e-02 0.01 2 1.05778679 -0.21833529 0.00020947 1.53e-03 0.03 3 1.06188578 -0.21896039 0.00005436 9.75e-05 0.04 4 1.06302040 -0.21899990 0.00001042 6.03e-06 0.06 5 1.06324701 -0.21900126 0.00000388 5.48e-07 0.07 6 1.06329177 -0.21900093 0.00000047 7.68e-08 0.08 7 1.06330817 -0.21900075 0.00000031 6.84e-09 0.10 8 1.06331239 -0.21900065 0.00000014 4.08e-10 0.11 9 1.06331322 -0.21900063 0.00000005 2.29e-11 0.13 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00078258 |T2|²: 0.06253065 Time for total: 0.13 DCSD correlation energy: -0.219000625733 DCSD total energy: -76.240437440160 SCS-DCSD total energy: -76.256057832969 Time for CC: 0.13 Time for ground state CC: 0.13 ═══════════════════════════════════════════════════════════════ Geometry: bohr O 0.000000000 0.000000000 -0.130186067 H 0.000000000 1.489124508 1.033245507 H 0.000000000 -1.489124508 1.033245507 Basis: Dict("ao" => "cc-pVDZ", "mpfit" => "cc-pvdz-mpfit") Test Summary: | Pass Total Time Interface | 4 4 31.9s H2O Molpro Import Test | 1 1 2.5s H2O Molpro XML Import Test | 2 2 11.1s H2O AtomsBase interface Test | 1 1 11.0s Test Summary: | Pass Total Time Unit-tests | 2 2 0.0s parse_orbstring | 2 2 0.0s Test Summary: | Total Time Props | 0 0.0s Test Summary: | Total Time DMRG | 0 0.0s Test Summary: | Total Time High-order CC | 0 0.0s Testing ElemCo tests passed Testing completed after 1329.37s PkgEval succeeded after 2048.16s