Package evaluation to test ElemCo on Julia 1.14.0-DEV.1720 (f38c537ec6*) started at 2026-02-15T22:46:15.496 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Activating project at `~/.julia/environments/v1.14` Set-up completed after 10.47s ################################################################################ # Installation # Installing ElemCo... Resolving package versions... Updating `~/.julia/environments/v1.14/Project.toml` [094d408e] + ElemCo v0.15.0 Updating `~/.julia/environments/v1.14/Manifest.toml` [d9ae4b7f] + Buffers v0.2.2 [34da2185] + Compat v4.18.1 [ffbed154] + DocStringExtensions v0.9.5 [094d408e] + ElemCo v0.15.0 [5789e2e9] + FileIO v1.18.0 [f67ccb44] + HDF5 v0.17.2 [692b3bcd] + JLLWrappers v1.7.1 [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 v1.3.3 [21216c6a] + Preferences v1.5.1 [43287f4e] + PtrArrays v1.3.0 [ae029012] + Requires v1.3.1 [90137ffa] + StaticArrays v1.9.16 [1e83bf80] + StaticArraysCore v1.4.4 [5e0ebb24] + Strided v2.3.2 [4db3bf67] + StridedViews v0.4.3 [6aa20fa7] + TensorOperations v5.5.0 [9d95972d] + TupleTools v1.6.0 [409d34a3] + VectorInterface v0.5.0 [72c71f33] + XML v0.3.8 [a5390f91] + ZipFile v0.10.1 ⌅ [0234f1f7] + HDF5_jll v1.14.6+0 [e33a78d0] + Hwloc_jll v2.12.2+0 [1d5cc7b8] + IntelOpenMP_jll v2025.2.0+0 [94ce4f54] + Libiconv_jll v1.18.0+0 [856f044c] + MKL_jll v2025.2.0+0 ⌅ [7cb0a576] + MPICH_jll v4.3.2+0 [f1f71cc9] + MPItrampoline_jll v5.5.4+0 [9237b28f] + MicrosoftMPI_jll v10.1.4+3 [fe0851c0] + OpenMPI_jll v5.0.9+0 ⌅ [02c8fc9c] + XML2_jll v2.13.9+0 [a65dc6b1] + Xorg_libpciaccess_jll v0.18.1+0 [477f73a3] + libaec_jll v1.1.5+0 [574b78ca] + libcint_jll v6.1.2+1 [1317d2d5] + oneTBB_jll v2022.0.0+1 [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 v1.13.0 [4af54fe1] + LazyArtifacts v1.11.0 [b27032c2] + LibCURL v1.0.0 [76f85450] + LibGit2 v1.11.0 [8f399da3] + Libdl v1.11.0 [37e2e46d] + LinearAlgebra v1.13.0 [56ddb016] + Logging v1.11.0 [d6f4376e] + Markdown v1.11.0 [a63ad114] + Mmap v1.11.0 [ca575930] + NetworkOptions v1.3.0 [44cfe95a] + Pkg v1.14.0 [de0858da] + Printf v1.11.0 [9a3f8284] + Random v1.11.0 [ea8e919c] + SHA v1.0.0 [9e88b42a] + Serialization v1.11.0 [f489334b] + StyledStrings v1.13.0 [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 v8.18.0+0 [e37daf67] + LibGit2_jll v1.9.2+0 [29816b5a] + LibSSH2_jll v1.11.3+1 [14a3606d] + MozillaCACerts_jll v2025.12.2 [4536629a] + OpenBLAS_jll v0.3.30+0 [458c3c95] + OpenSSL_jll v3.5.5+0 [efcefdf7] + PCRE2_jll v10.47.0+0 [83775a58] + Zlib_jll v1.3.1+2 [3161d3a3] + Zstd_jll v1.5.7+1 [8e850b90] + libblastrampoline_jll v5.15.0+0 [8e850ede] + nghttp2_jll v1.68.0+1 [3f19e933] + p7zip_jll v17.7.0+0 Info Packages marked with ⌅ have new versions available but compatibility constraints restrict them from upgrading. To see why use `status --outdated -m` Installation completed after 9.01s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompiling packages... 4708.0 ms ✓ Buffers 1451.6 ms ✓ libcint_jll 7889.6 ms ✓ NDTensors → NDTensorsHDF5Ext 7647.5 ms ✓ ITensors → ITensorsTensorOperationsExt 7525.2 ms ✓ ITensors → ITensorsHDF5Ext 8441.7 ms ✓ ITensorMPS → ITensorMPSHDF5Ext 282160.3 ms ✓ ElemCo ━━━━━━━━━━━━━━━  ElemCo.jl ━━━━━━━━━━━━━━━ Version: 0.15.0 Git hash: unknown Website: elem.co.il Julia version: 1.14.0-DEV.1720 BLAS threads: 1 OpenMP threads: 1 Hostname: ElemCo-primary-kEbeSA5L Scratch directory: /tmp Date: 2026-02-15 22:52:35 ╭──────────────────────────────╮ │ ╭─────────────╮ ├─╮ │ Electron Correlation methods │ │ │ ╰─────────────╯ │ │ ╰─┬────────────────────────────╯ │  ╰──────────────────────────────╯ 16584.4 ms ✓ ElemCo → AtomsBaseExt ━━━━━━━━━━━━━━━  ElemCo.jl ━━━━━━━━━━━━━━━ Version: 0.15.0 Git hash: unknown Website: elem.co.il Julia version: 1.14.0-DEV.1720 BLAS threads: 1 OpenMP threads: 1 Hostname: ElemCo-primary-kEbeSA5L Scratch directory: /tmp Date: 2026-02-15 22:52:52 ╭──────────────────────────────╮ │ ╭─────────────╮ ├─╮ │ Electron Correlation methods │ │ │ ╰─────────────╯ │ │ ╰─┬────────────────────────────╯ │  ╰──────────────────────────────╯ 17098.5 ms ✓ ElemCo → DmrgExt 9 dependencies successfully precompiled in 355 seconds. 166 already precompiled. 2 dependencies had output during precompilation: ┌ ElemCo → AtomsBaseExt │ ━━━━━━━━━━━━━━━ │ ElemCo.jl │ ━━━━━━━━━━━━━━━ │ Version: 0.15.0 │ Git hash: unknown │ Website: elem.co.il │ Julia version: 1.14.0-DEV.1720 │ BLAS threads: 1 │ OpenMP threads: 1 │ Hostname: ElemCo-primary-kEbeSA5L │ Scratch directory: /tmp │ Date: 2026-02-15 22:52:35 │ ╭──────────────────────────────╮ │ │ ╭─────────────╮ ├─╮ │ │ Electron Correlation methods │ │ │ │ ╰─────────────╯ │ │ │ ╰─┬────────────────────────────╯ │ │ ╰──────────────────────────────╯ └ ┌ ElemCo → DmrgExt │ ━━━━━━━━━━━━━━━ │ ElemCo.jl │ ━━━━━━━━━━━━━━━ │ Version: 0.15.0 │ Git hash: unknown │ Website: elem.co.il │ Julia version: 1.14.0-DEV.1720 │ BLAS threads: 1 │ OpenMP threads: 1 │ Hostname: ElemCo-primary-kEbeSA5L │ Scratch directory: /tmp │ Date: 2026-02-15 22:52:52 │ ╭──────────────────────────────╮ │ │ ╭─────────────╮ ├─╮ │ │ Electron Correlation methods │ │ │ │ ╰─────────────╯ │ │ │ ╰─┬────────────────────────────╯ │ │ ╰──────────────────────────────╯ └ Precompilation completed after 379.59s ################################################################################ # Testing # Testing ElemCo Status `/tmp/jl_lozkXq/Project.toml` [a963bdd2] AtomsBase v0.5.2 [d9ae4b7f] Buffers v0.2.2 [ffbed154] DocStringExtensions v0.9.5 [094d408e] ElemCo v0.15.0 [f67ccb44] HDF5 v0.17.2 [0d1a4710] ITensorMPS v0.3.26 [9136182c] ITensors v0.9.18 [33e6dc65] MKL v0.9.0 [15e1cf62] NPZ v0.4.3 [aea7be01] PrecompileTools v1.3.3 [90137ffa] StaticArrays v1.9.16 [4db3bf67] StridedViews v0.4.3 [6aa20fa7] TensorOperations v5.5.0 [1986cc42] Unitful v1.28.0 [a7773ee8] UnitfulAtomic v1.0.0 [72c71f33] XML v0.3.8 [574b78ca] libcint_jll v6.1.2+1 [ade2ca70] Dates v1.11.0 [37e2e46d] LinearAlgebra v1.13.0 [a63ad114] Mmap v1.11.0 [de0858da] Printf v1.11.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_lozkXq/Manifest.toml` [7d9f7c33] Accessors v0.1.43 [79e6a3ab] Adapt v4.4.0 [dce04be8] ArgCheck v2.5.0 [4fba245c] ArrayInterface v7.22.0 [4c555306] ArrayLayouts v1.12.2 [a963bdd2] AtomsBase v0.5.2 [198e06fe] BangBang v0.4.8 [9718e550] Baselet v0.1.1 [c3b6d118] BitIntegers v0.3.7 [8e7c35d0] BlockArrays v1.9.3 [d9ae4b7f] Buffers v0.2.2 [d360d2e6] ChainRulesCore v1.26.0 [f70d9fcc] CommonWorldInvalidations v1.0.0 [34da2185] Compat v4.18.1 [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 v0.4.6 [ffbed154] DocStringExtensions v0.9.5 [094d408e] ElemCo v0.15.0 [da5c29d0] EllipsisNotation v1.9.0 [e2ba6199] ExprTools v0.1.10 [e189563c] ExternalDocstrings v0.1.1 [5789e2e9] FileIO v1.18.0 [1a297f60] FillArrays v1.16.0 [41a02a25] Folds v0.2.10 [d9f16b24] Functors v0.5.2 [f67ccb44] HDF5 v0.17.2 [f0d1745a] HalfIntegers v1.6.0 [0d1a4710] ITensorMPS v0.3.26 [9136182c] ITensors v0.9.18 [615f187c] IfElse v0.1.1 [313cdc1a] Indexing v1.1.1 [22cec73e] InitialValues v0.3.1 [842dd82b] InlineStrings v1.4.5 [3587e190] InverseFunctions v0.1.17 [28f27b66] IsApprox v2.0.0 [82899510] IteratorInterfaceExtensions v1.0.0 [692b3bcd] JLLWrappers v1.7.1 [0b1a1467] KrylovKit v0.10.2 [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 v0.4.18 [15e1cf62] NPZ v0.4.3 [bac558e1] OrderedCollections v1.8.1 [65ce6f38] PackageExtensionCompat v1.0.2 [7b2266bf] PeriodicTable v1.2.1 [aea7be01] PrecompileTools v1.3.3 [21216c6a] Preferences v1.5.1 [43287f4e] PtrArrays v1.3.0 [42d2dcc6] Referenceables v0.1.3 [ae029012] Requires v1.3.1 [431bcebd] SciMLPublic v1.0.1 [d3ce8812] SerializedElementArrays v0.1.0 [efcf1570] Setfield v1.1.2 [699a6c99] SimpleTraits v0.9.5 [03a91e81] SplitApplyCombine v1.2.3 [171d559e] SplittablesBase v0.1.15 [aedffcd0] Static v1.3.1 [0d7ed370] StaticArrayInterface v1.9.0 [90137ffa] StaticArrays v1.9.16 [1e83bf80] StaticArraysCore v1.4.4 [5e0ebb24] Strided v2.3.2 [4db3bf67] StridedViews v0.4.3 [3783bdb8] TableTraits v1.0.1 [bd369af6] Tables v1.12.1 [6aa20fa7] TensorOperations v5.5.0 [24d252fe] ThreadedScans v0.1.0 [a759f4b9] TimerOutputs v0.5.29 [28d57a85] Transducers v0.4.85 [9d95972d] TupleTools v1.6.0 [1986cc42] Unitful v1.28.0 [a7773ee8] UnitfulAtomic v1.0.0 [409d34a3] VectorInterface v0.5.0 [72c71f33] XML v0.3.8 [bd1ec220] Zeros v0.4.0 [a5390f91] ZipFile v0.10.1 ⌅ [0234f1f7] HDF5_jll v1.14.6+0 [e33a78d0] Hwloc_jll v2.12.2+0 [1d5cc7b8] IntelOpenMP_jll v2025.2.0+0 [94ce4f54] Libiconv_jll v1.18.0+0 [856f044c] MKL_jll v2025.2.0+0 ⌅ [7cb0a576] MPICH_jll v4.3.2+0 [f1f71cc9] MPItrampoline_jll v5.5.4+0 [9237b28f] MicrosoftMPI_jll v10.1.4+3 [fe0851c0] OpenMPI_jll v5.0.9+0 ⌅ [02c8fc9c] XML2_jll v2.13.9+0 [a65dc6b1] Xorg_libpciaccess_jll v0.18.1+0 [477f73a3] libaec_jll v1.1.5+0 [574b78ca] libcint_jll v6.1.2+1 [1317d2d5] oneTBB_jll v2022.0.0+1 [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 v1.13.0 [4af54fe1] LazyArtifacts v1.11.0 [b27032c2] LibCURL v1.0.0 [76f85450] LibGit2 v1.11.0 [8f399da3] Libdl v1.11.0 [37e2e46d] LinearAlgebra v1.13.0 [56ddb016] Logging v1.11.0 [d6f4376e] Markdown v1.11.0 [a63ad114] Mmap v1.11.0 [ca575930] NetworkOptions v1.3.0 [44cfe95a] Pkg v1.14.0 [de0858da] Printf v1.11.0 [9a3f8284] Random v1.11.0 [ea8e919c] SHA v1.0.0 [9e88b42a] Serialization v1.11.0 [6462fe0b] Sockets v1.11.0 [2f01184e] SparseArrays v1.13.0 [f489334b] StyledStrings v1.13.0 [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 v8.18.0+0 [e37daf67] LibGit2_jll v1.9.2+0 [29816b5a] LibSSH2_jll v1.11.3+1 [14a3606d] MozillaCACerts_jll v2025.12.2 [4536629a] OpenBLAS_jll v0.3.30+0 [458c3c95] OpenSSL_jll v3.5.5+0 [efcefdf7] PCRE2_jll v10.47.0+0 [bea87d4a] SuiteSparse_jll v7.10.1+0 [83775a58] Zlib_jll v1.3.1+2 [3161d3a3] Zstd_jll v1.5.7+1 [8e850b90] libblastrampoline_jll v5.15.0+0 [8e850ede] nghttp2_jll v1.68.0+1 [3f19e933] p7zip_jll v17.7.0+0 Info Packages marked with ⌅ have new versions available but compatibility constraints restrict them from upgrading. Testing Running tests... Running quick tests ━━━━━━━━━━━━━━━ ElemCo.jl ━━━━━━━━━━━━━━━ Version: 0.15.0 Git hash: unknown Website: elem.co.il Julia version: 1.14.0-DEV.1720 BLAS threads: 1 OpenMP threads: 1 Hostname: ElemCo-primary-kEbeSA5L Scratch directory: /tmp Date: 2026-02-15 22:53:24 ╭──────────────────────────────╮ │ ╭─────────────╮ ├─╮ │ 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 energies = @cc svd-dc-ccsdt begin @set cc calc_t3_for_decomposition = true end # 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: 1.16 HF energy: -75.645764593319 Time for HF energy: 1.61 MP2 correlation energy: -0.287815831325 MP2 total energy: -75.933580424644 SCS-MP2 total energy: -75.937115073457 Time for MP2: 0.30 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ CCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.16255537 -0.26670073 -0.00154065 6.26e-02 1.19 2 1.16168300 -0.29812131 0.00896825 8.23e-03 3.37 3 1.20928824 -0.30537247 0.00141929 3.21e-03 3.40 4 1.27692371 -0.31047271 0.00050103 4.38e-04 3.51 5 1.31117337 -0.31103337 0.00033895 7.40e-05 3.55 6 1.31787326 -0.31121226 0.00001559 3.05e-05 3.61 7 1.32295129 -0.31139067 -0.00005982 6.57e-06 3.71 8 1.32522900 -0.31146533 -0.00001698 7.74e-07 3.81 9 1.32567806 -0.31149007 -0.00000165 1.04e-07 3.88 10 1.32570513 -0.31149437 -0.00000318 1.74e-08 3.92 11 1.32572354 -0.31149586 -0.00000249 3.01e-09 3.98 12 1.32572334 -0.31149642 -0.00000182 6.62e-10 4.05 13 1.32572155 -0.31149670 -0.00000084 1.02e-10 4.22 14 1.32571740 -0.31149683 -0.00000045 1.77e-11 4.25 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: 4.39 CCSD correlation energy: -0.311496830340 CCSD total energy: -75.957261423659 SCS-CCSD total energy: -76.036536157849 Time for CC: 4.39 CCSD[T] total energy: -75.975952849151 CCSD(T) correlation energy: -0.329259683661 CCSD(T) total energy: -75.975024276980 Time for (T): 0.83 Time for ground state CC: 8.59 ═══════════════════════════════════════════════════════════════ 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: 0.04 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.16255537 -0.26670073 -0.00154065 6.26e-02 0.08 2 1.16168300 -0.29812131 0.00896825 8.23e-03 0.14 3 1.20928824 -0.30537247 0.00141929 3.21e-03 0.17 4 1.27692371 -0.31047271 0.00050103 4.38e-04 0.19 5 1.31117337 -0.31103337 0.00033895 7.40e-05 0.26 6 1.31787326 -0.31121226 0.00001559 3.05e-05 0.28 7 1.32295129 -0.31139067 -0.00005982 6.57e-06 0.43 8 1.32522900 -0.31146533 -0.00001698 7.74e-07 0.50 9 1.32567806 -0.31149007 -0.00000165 1.04e-07 0.58 10 1.32570513 -0.31149437 -0.00000318 1.74e-08 0.64 11 1.32572354 -0.31149586 -0.00000249 3.01e-09 0.66 12 1.32572334 -0.31149642 -0.00000182 6.62e-10 0.68 13 1.32572155 -0.31149670 -0.00000084 1.02e-10 0.70 14 1.32571740 -0.31149683 -0.00000045 1.77e-11 0.71 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: 0.72 ΛCCSD correlation energy: -0.311496830340 ΛCCSD total energy: -75.957261423659 SCS-ΛCCSD total energy: -76.036536157849 Time for CC: 0.72 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛCCSD Lagrange multipliers ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Iter SqNorm Corr.Norm Res Time 1 1.28074025 0.29889454 2.35e-02 0.05 2 1.27646941 0.29666501 1.22e-03 0.06 3 1.27003120 0.29273097 1.69e-04 0.08 4 1.26644848 0.29037149 5.42e-05 0.12 5 1.26393596 0.28938936 1.01e-05 0.12 6 1.26317979 0.28937455 1.73e-06 0.16 7 1.26339647 0.28972379 6.72e-07 0.17 8 1.26402587 0.28999780 1.37e-07 0.18 9 1.26448218 0.29005715 1.46e-08 0.21 10 1.26457938 0.29008803 2.38e-09 0.22 11 1.26463141 0.29008322 4.71e-10 0.27 12 1.26462396 0.29008572 9.23e-11 0.30 13 1.26462898 0.29008507 1.41e-11 0.33 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: 0.39 ΛCCSD[T] total energy: -75.973388100379 ΛCCSD(T) correlation energy: -0.326915060473 ΛCCSD(T) total energy: -75.972679653793 Time for (T): 0.05 Time for ground state CC: 1.19 ═══════════════════════════════════════════════════════════════ Time for read fcidump: 0.05 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 0.03 4 1.32354103 -0.32883392 0.00124235 4.42e-04 0.04 5 1.35670995 -0.32874681 0.00056116 9.20e-05 0.06 6 1.36426627 -0.32875180 0.00011657 3.89e-05 0.08 7 1.37013891 -0.32875361 0.00004844 9.19e-06 0.15 8 1.37218651 -0.32876259 0.00000471 1.40e-06 0.23 9 1.37282000 -0.32875514 0.00000459 1.96e-07 0.41 10 1.37286379 -0.32875570 0.00000414 2.50e-08 0.44 11 1.37286512 -0.32875553 0.00000414 5.53e-09 0.52 12 1.37285887 -0.32875571 0.00000306 1.13e-09 0.56 13 1.37286273 -0.32875547 0.00000155 2.34e-10 0.65 14 1.37286921 -0.32875521 0.00000058 3.64e-11 0.72 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: 0.75 DCSD correlation energy: -0.328755211211 DCSD total energy: -75.974519804531 SCS-DCSD total energy: -75.994710714195 Time for CC: 0.75 Time for ground state CC: 0.80 ═══════════════════════════════════════════════════════════════ 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: 0.03 HF energy: -75.645764593319 Time for HF energy: 0.03 MP2 correlation energy: -0.287815831325 MP2 total energy: -75.933580424644 SCS-MP2 total energy: -75.937115073457 Time for MP2: 0.01 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ CCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.16255537 -0.26670073 -0.00154065 6.26e-02 0.07 2 1.16168300 -0.29812131 0.00896825 8.23e-03 0.09 3 1.20928824 -0.30537247 0.00141929 3.21e-03 0.12 4 1.27692371 -0.31047271 0.00050103 4.38e-04 0.14 5 1.31117337 -0.31103337 0.00033895 7.40e-05 0.18 6 1.31787326 -0.31121226 0.00001559 3.05e-05 0.22 7 1.32295129 -0.31139067 -0.00005982 6.57e-06 0.30 8 1.32522900 -0.31146533 -0.00001698 7.74e-07 0.32 9 1.32567806 -0.31149007 -0.00000165 1.04e-07 0.40 10 1.32570513 -0.31149437 -0.00000318 1.74e-08 0.41 11 1.32572354 -0.31149586 -0.00000249 3.01e-09 0.43 12 1.32572334 -0.31149642 -0.00000182 6.62e-10 0.46 13 1.32572155 -0.31149670 -0.00000084 1.02e-10 0.48 14 1.32571740 -0.31149683 -0.00000045 1.77e-11 0.49 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: 0.49 CCSD correlation energy: -0.311496830340 CCSD total energy: -75.957261423659 SCS-CCSD total energy: -76.036536157849 Time for CC: 0.49 CCSD[T] total energy: -75.975952849151 CCSD(T) correlation energy: -0.329259683661 CCSD(T) total energy: -75.975024276980 Time for (T): 0.01 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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-free-decomposition Intermediate triples SVD-basis size: 49 Triples SVD-basis size: 23 Time for triples decomposition: 2.50 Time for intermediates for SVD-T: 0.20 SVD-CCSD(T) correlation energy: -0.329276838772 Time for SVD-CCSD(T): 0.11 Iter SqNorm Energy DE Res Time 1 1.37541589 -0.32943042 0.00411551 9.45e-02 0.68 2 1.47879650 -0.32733137 0.00496118 3.62e-02 0.76 3 1.63038905 -0.33137667 0.00354147 1.04e-02 0.84 4 1.68313654 -0.32951220 0.00018885 4.96e-03 0.97 5 1.81642300 -0.33012942 -0.00041903 1.28e-03 1.04 6 1.93042287 -0.33027261 -0.00034778 9.86e-05 1.13 7 1.92153377 -0.33023398 -0.00020752 4.98e-05 1.22 8 1.93538691 -0.33037120 0.00004940 1.52e-05 1.97 9 1.93279854 -0.33041975 0.00008859 2.71e-06 2.23 10 1.93222579 -0.33043145 0.00004788 1.02e-06 2.36 11 1.93365845 -0.33043863 0.00001988 3.05e-07 2.42 12 1.93442992 -0.33044343 0.00000001 8.91e-08 2.50 13 1.93513122 -0.33044626 0.00000192 1.46e-08 2.58 14 1.93515959 -0.33044945 -0.00000030 4.00e-09 2.65 15 1.93527508 -0.33044930 -0.00000037 8.98e-10 2.72 16 1.93529372 -0.33045031 -0.00000006 2.28e-10 2.80 17 1.93529673 -0.33045004 -0.00000030 7.95e-11 2.87 |T1|²: 0.02007596 |T2|²: 0.37700942 |T3|²: 0.53821135 Time for iterations: 2.87 SVD-DC-CCSDT correlation energy: -0.330450039481 SVD-DC-CCSDT total energy: -75.976214632800 SVD-DC-CCSDT - SVD-CCSD(T): -0.001173200709 SVD-CCSD(T) - CCSD(T): -0.000017155111 (T)-corrected SVD-DC-CCSDT correlation energy: -0.330432884369 (T)-corrected SVD-DC-CCSDT total energy: -75.976197477689 Time for SVD-T: 5.70 Time for ground state CC: 6.24 ═══════════════════════════════════════════════════════════════ 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 0.02 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 0.06 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 0.11 9 1.32567806 -0.31149007 -0.00000165 1.04e-07 0.14 10 1.32570513 -0.31149437 -0.00000318 1.74e-08 0.16 11 1.32572354 -0.31149586 -0.00000249 3.01e-09 0.17 12 1.32572334 -0.31149642 -0.00000182 6.62e-10 0.18 13 1.32572155 -0.31149670 -0.00000084 1.02e-10 0.29 14 1.32571740 -0.31149683 -0.00000045 1.77e-11 0.30 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: 0.30 CCSD correlation energy: -0.311496830340 CCSD total energy: -75.957261423659 SCS-CCSD total energy: -76.036536157849 Time for CC: 0.30 CCSD[T] total energy: -75.975952849151 CCSD(T) correlation energy: -0.329259683661 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: 0.01 T^ijk_abc-decomposition Triples SVD-basis size: 23 Time for triples decomposition: 0.30 Time for intermediates for SVD-T: 0.01 SVD-CCSD(T) correlation energy: -0.329172842175 Time for SVD-CCSD(T): 0.06 Iter SqNorm Energy DE Res Time 1 1.37559686 -0.32932367 0.00415816 9.57e-02 0.13 2 1.48012733 -0.32716891 0.00504659 3.67e-02 0.29 3 1.63440005 -0.33114591 0.00350894 1.02e-02 0.54 4 1.68672416 -0.32924918 0.00019483 4.68e-03 0.64 5 1.81542060 -0.32984445 -0.00026242 1.03e-03 0.72 6 1.90817161 -0.32991373 -0.00027137 8.89e-05 0.95 7 1.89817083 -0.32987178 -0.00014983 5.11e-05 1.05 8 1.90965204 -0.32998465 0.00007463 1.74e-05 1.15 9 1.90770580 -0.33003587 0.00010423 2.54e-06 1.22 10 1.90769710 -0.33004530 0.00005789 8.42e-07 1.31 11 1.90910991 -0.33004776 0.00002220 2.53e-07 1.51 12 1.91000181 -0.33004910 0.00000156 6.04e-08 1.59 13 1.91064104 -0.33005042 0.00000318 8.57e-09 1.67 14 1.91064420 -0.33005236 0.00000012 3.15e-09 1.78 15 1.91075016 -0.33005234 -0.00000021 8.94e-10 1.87 16 1.91076969 -0.33005329 -0.00000008 1.82e-10 2.00 17 1.91077786 -0.33005313 -0.00000021 4.38e-11 2.25 |T1|²: 0.02079858 |T2|²: 0.37568563 |T3|²: 0.51429365 Time for iterations: 2.25 SVD-DC-CCSDT correlation energy: -0.330053128726 SVD-DC-CCSDT total energy: -75.975817722046 SVD-DC-CCSDT - SVD-CCSD(T): -0.000880286551 SVD-CCSD(T) - CCSD(T): 0.000086841486 (T)-corrected SVD-DC-CCSDT correlation energy: -0.330139970212 (T)-corrected SVD-DC-CCSDT total energy: -75.975904563531 Time for SVD-T: 2.62 Time for ground state CC: 2.97 ═══════════════════════════════════════════════════════════════ FCIDump: /home/pkgeval/.julia/packages/ElemCo/HTxfI/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: 0.04 HF energy: -76.298014304953 Time for HF energy: 0.04 MP2 correlation energy: -0.069545740864 MP2 total energy: -76.367560045817 SCS-MP2 total energy: -76.375984574553 Time for MP2: 0.01 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ CCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.11324183 -0.09211306 0.01358032 3.73e-02 0.50 2 1.12751015 -0.08629983 0.00489103 3.11e-03 0.65 3 1.13434379 -0.08275373 0.00078902 1.89e-04 0.77 4 1.13623940 -0.08208727 0.00005491 1.04e-05 0.99 5 1.13658400 -0.08204171 0.00000080 7.72e-07 1.07 6 1.13664257 -0.08204078 -0.00000077 8.30e-08 1.13 7 1.13665503 -0.08204182 0.00000020 5.33e-09 1.15 8 1.13665792 -0.08204174 0.00000012 2.09e-10 1.19 9 1.13665828 -0.08204166 0.00000003 1.05e-11 1.22 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: 1.22 CCSD correlation energy: -0.082041659878 CCSD total energy: -76.380055964831 SCS-CCSD total energy: -76.401586318047 Time for CC: 1.22 Time for ground state CC: 1.27 ═══════════════════════════════════════════════════════════════ 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: 0.01 HF energy: -76.298014304953 Time for HF energy: 0.01 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 0.03 2 1.12974797 -0.08731379 0.00544125 3.23e-03 0.05 3 1.13722160 -0.08318571 0.00076496 1.89e-04 0.08 4 1.13915145 -0.08254388 0.00005631 1.07e-05 0.10 5 1.13950653 -0.08250082 0.00000343 8.73e-07 0.13 6 1.13957398 -0.08249678 -0.00000126 9.31e-08 0.15 7 1.13958747 -0.08249831 0.00000023 5.70e-09 0.17 8 1.13959039 -0.08249829 0.00000018 2.29e-10 0.19 9 1.13959085 -0.08249811 0.00000000 1.14e-11 0.22 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: 0.22 DCSD correlation energy: -0.082498105442 DCSD total energy: -76.380512410395 SCS-DCSD total energy: -76.385480380179 Time for CC: 0.22 Time for ground state CC: 0.23 ═══════════════════════════════════════════════════════════════ ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Bi-orthogonal Hartree-Fock ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Warning: SAD guess not possible for BO-HF, using identity matrix instead! Iter Energy DE Res Time 1 -76.29801430 -76.29801430 1.51e-02 0.01 2 -76.29538121 0.00263309 5.06e-04 0.50 3 -76.29525788 0.00012333 2.14e-05 0.51 4 -76.29524944 0.00000844 1.22e-06 0.53 5 -76.29524845 0.00000100 4.12e-08 0.57 6 -76.29524840 0.00000004 2.42e-09 0.59 7 -76.29524840 0.00000000 1.02e-10 0.60 8 -76.29524840 0.00000000 2.97e-12 0.62 BO-HF energy: -76.29524839981322 Opening dump file wf.h5 for writing ... Dumping orbital rotations ... Opening dump file wf.h5 for reading ... Fetching orbital rotations ... Read BO-HF biorthogonal Rotation molecular orbitals from TREXIO file Transform integrals... Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Occupied orbital energies: [-20.5562202444375, -1.3760110782519088, -0.7455494468295951, -0.6138277943729827, -0.541718998568628] 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 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file wf.h5 for reading ... Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.11000312 -0.10139407 0.02001505 3.83e-02 0.01 2 1.12746421 -0.09019459 0.00564796 3.28e-03 0.03 3 1.13479998 -0.08577561 0.00063480 1.84e-04 0.04 4 1.13645220 -0.08527144 0.00004967 9.03e-06 0.05 5 1.13672833 -0.08523765 0.00000405 5.76e-07 0.09 6 1.13677331 -0.08523273 -0.00000176 5.35e-08 0.11 7 1.13678013 -0.08523499 0.00000038 4.45e-09 0.12 8 1.13678242 -0.08523496 0.00000032 2.54e-10 0.14 9 1.13678303 -0.08523470 0.00000005 1.36e-11 0.15 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00106019 |T2|²: 0.13572285 Time for total: 0.16 DCSD correlation energy: -0.085234701090 DCSD total energy: -76.380483100903 SCS-DCSD total energy: -76.385546386052 Time for CC: 0.16 Time for ground state CC: 0.16 ═══════════════════════════════════════════════════════════════ 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: [-1.3760110782519097, -0.7455494468295941, -0.6138277943729822, -0.5417189985686285] Time for fock matrix: 0.01 HF energy: -76.295248399813 Time for HF energy: 0.01 MP2 correlation energy: -0.072978916948 MP2 total energy: -76.368227316761 SCS-MP2 total energy: -76.376155243279 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file wf.h5 for reading ... Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.10965442 -0.10246635 0.02047952 3.32e-02 0.01 2 1.12710765 -0.09088459 0.00560187 3.22e-03 0.03 3 1.13480708 -0.08613955 0.00038735 1.46e-04 0.05 4 1.13615763 -0.08588259 0.00005903 6.76e-06 0.09 5 1.13639994 -0.08583695 0.00000323 4.69e-07 0.11 6 1.13643886 -0.08583165 -0.00000239 4.36e-08 0.14 7 1.13644413 -0.08583518 0.00000092 3.14e-09 0.15 8 1.13644646 -0.08583460 0.00000027 1.74e-10 0.18 9 1.13644706 -0.08583428 -0.00000004 8.12e-12 0.20 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00105435 |T2|²: 0.13539271 Time for total: 0.20 DCSD correlation energy: -0.085834276377 DCSD total energy: -76.381082676190 SCS-DCSD total energy: -76.386224919505 Time for CC: 0.20 Time for ground state CC: 0.21 ═══════════════════════════════════════════════════════════════ FCIDump: /home/pkgeval/.julia/packages/ElemCo/HTxfI/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: 0.00 UHF energy: -54.510599961049 Time for UHF energy: 0.00 UMP2 correlation energy: -0.040618302979 UMP2 total energy: -54.551218264028 SCS-UMP2 total energy: -54.554213641380 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.04324331 -0.06669284 0.01826650 1.95e-02 0.14 2 1.05884883 -0.05533293 0.00433534 1.27e-03 0.15 3 1.06399989 -0.05119193 -0.00000282 2.26e-05 0.18 4 1.06423781 -0.05120308 -0.00000147 3.98e-07 0.20 5 1.06424920 -0.05120585 0.00000071 5.46e-08 0.22 6 1.06425152 -0.05120467 -0.00000022 1.47e-09 0.23 7 1.06425113 -0.05120503 0.00000000 8.46e-11 0.25 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: 0.46 UCCSD correlation energy: -0.051205028241 UCCSD total energy: -54.561804989290 SCS-UCCSD total energy: -54.574311067964 Time for CC: 0.46 Time for ground state CC: 0.46 ═══════════════════════════════════════════════════════════════ 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: 0.01 UHF energy: -54.510599961049 Time for UHF energy: 0.01 UMP2 correlation energy: -0.040618302979 UMP2 total energy: -54.551218264028 SCS-UMP2 total energy: -54.554213641380 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.04324331 -0.06762713 0.01899210 2.05e-02 0.01 2 1.05943348 -0.05621025 0.00479236 1.43e-03 0.04 3 1.06515880 -0.05165165 0.00002068 2.38e-05 0.05 4 1.06543857 -0.05163659 -0.00000505 4.68e-07 0.09 5 1.06544952 -0.05164314 0.00000053 6.43e-08 0.10 6 1.06545225 -0.05164232 -0.00000010 1.84e-09 0.11 7 1.06545203 -0.05164256 -0.00000001 1.07e-10 0.13 8 1.06545212 -0.05164261 -0.00000002 4.47e-12 0.14 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: 0.14 UDCSD correlation energy: -0.051642606534 UDCSD total energy: -54.562242567583 SCS-UDCSD total energy: -54.566250032133 Time for CC: 0.14 Time for ground state CC: 0.15 ═══════════════════════════════════════════════════════════════ Number of orbitals: 14 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2] Occupied α orbital energies: [-15.702642373970006, -1.167195246121509, -0.5880944900882644, -0.5880944900882498, -0.5880944900882633] Occupied β orbital energies: [-15.619086636857082, -0.7716749883488621] Time for fock matrix: 0.00 UHF energy: -54.510599961049 Time for UHF energy: 0.00 UMP2 correlation energy: -0.040618302979 UMP2 total energy: -54.551218264028 SCS-UMP2 total energy: -54.554213641380 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛUCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.04324331 -0.06669284 0.01826650 1.95e-02 0.01 2 1.05884883 -0.05533293 0.00433534 1.27e-03 0.03 3 1.06399989 -0.05119193 -0.00000282 2.26e-05 0.04 4 1.06423781 -0.05120308 -0.00000147 3.98e-07 0.06 5 1.06424920 -0.05120585 0.00000071 5.46e-08 0.07 6 1.06425152 -0.05120467 -0.00000022 1.47e-09 0.10 7 1.06425113 -0.05120503 0.00000000 8.46e-11 0.11 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: 0.11 ΛUCCSD correlation energy: -0.051205028241 ΛUCCSD total energy: -54.561804989290 SCS-ΛUCCSD total energy: -54.574311067964 Time for CC: 0.11 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛUCCSD Lagrange multipliers ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Iter SqNorm Corr.Norm Res Time 1 1.01490099 0.02767142 4.73e-01 0.01 2 1.01130368 0.01913448 1.39e-02 0.02 3 1.01105649 0.01859001 1.42e-04 0.03 4 1.01123044 0.01857254 5.61e-06 0.04 5 1.01129068 0.01857450 1.65e-07 0.05 6 1.01130032 0.01857487 8.88e-09 0.07 7 1.01130233 0.01857489 3.44e-10 0.08 8 1.01130257 0.01857490 2.98e-11 0.09 Save singles Lagrange multipliers to file cc_multipliers_1 Save doubles Lagrange multipliers to file cc_multipliers_2 |LM1|²: 0.00203820 |LM2|²: 0.00926437 Time for ΛCC: 0.10 Max off-diagonal in Fock α occ-occ: 0.041590132807543985 (thr=1.0e-6) Max off-diagonal in Fock β occ-occ: 0.04795510384148142 (thr=1.0e-6) Max off-diagonal in Fock β virt-virt: 0.17375475345103533 (thr=1.0e-6) Fock matrix not diagonal - performing pseudo-canonicalization for ΛUCCSD(T) ΛUCCSD[T] total energy: -54.562011711199 ΛUCCSD(T) correlation energy: -0.051388055333 ΛUCCSD(T) total energy: -54.561988016382 Time for (T): 0.02 Time for ground state CC: 0.24 ═══════════════════════════════════════════════════════════════ ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Bi-orthogonal unrestricted pseudo-canonicalization ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 14 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2] Warning: SAD guess not possible for BO-HF, using identity matrix instead! Energy Res Time -54.51059996 1.80e-02 0.00 BO-UHF energy: -54.51059996104934 Opening dump file wf.h5 for writing ... Dumping orbital rotations ... Opening dump file wf.h5 for reading ... Fetching orbital rotations ... Read BO-UHF biorthogonal Rotation molecular orbitals from TREXIO file 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, -1.1673295205074796, -0.5880944900882646, -0.5880944900882618, -0.5880944900882482] Occupied β orbital energies: [-15.619205514578436, -0.7715561106275158] Time for fock matrix: 0.02 UHF energy: -54.510599961049 Time for UHF energy: 0.02 UMP2 correlation energy: -0.039844538330 UMP2 total energy: -54.550444499380 SCS-UMP2 total energy: -54.553284340880 Time for MP2: 0.02 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file wf.h5 for reading ... Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.04250355 -0.06713182 0.01886833 2.16e-02 0.02 2 1.05877663 -0.05610314 0.00476368 1.60e-03 0.04 3 1.06467745 -0.05161262 -0.00000873 3.38e-05 0.05 4 1.06498780 -0.05163292 -0.00000787 1.24e-06 0.07 5 1.06500337 -0.05164380 0.00000088 1.66e-07 0.08 6 1.06500724 -0.05164244 0.00000006 3.79e-09 0.10 7 1.06500680 -0.05164256 0.00000001 2.37e-10 0.11 8 1.06500691 -0.05164259 -0.00000003 6.14e-12 0.13 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00088940 |T2|²: 0.06411751 Time for total: 0.13 UDCSD correlation energy: -0.051642591746 UDCSD total energy: -54.562242552795 SCS-UDCSD total energy: -54.566250013401 Time for CC: 0.13 Time for ground state CC: 0.18 ═══════════════════════════════════════════════════════════════ 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: [-1.1673295205074794, -0.5880944900882644, -0.5880944900882615, -0.5880944900882484] Occupied β orbital energies: [-0.7715561106275164] 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 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file wf.h5 for reading ... Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.04216925 -0.06767454 0.01906696 2.05e-02 0.02 2 1.05847122 -0.05655262 0.00484703 1.55e-03 0.03 3 1.06444640 -0.05194537 -0.00003771 3.19e-05 0.04 4 1.06473186 -0.05199313 -0.00000370 9.27e-07 0.05 5 1.06474682 -0.05199397 0.00000079 1.90e-08 0.08 6 1.06474331 -0.05199488 0.00000011 6.61e-10 0.09 7 1.06474530 -0.05199400 -0.00000047 1.90e-11 0.10 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00087313 |T2|²: 0.06387217 Time for total: 0.10 UDCSD correlation energy: -0.051993999314 UDCSD total energy: -54.562593960363 SCS-UDCSD total energy: -54.566644591751 Time for CC: 0.10 Time for ground state CC: 0.11 ═══════════════════════════════════════════════════════════════ FCIDump: /home/pkgeval/.julia/packages/ElemCo/HTxfI/test/files/H2O_CATION.FCIDUMP Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4] Occupied β orbitals:[1, 2, 3] Occupied α orbital energies: [-1.5965238825593546, -0.8143745397357162, -0.8146824650389847, -0.9353555513051902] Occupied β orbital energies: [-1.4399168577262766, -0.7842895683594033, -0.7800666065945392] Time for fock matrix: 0.00 UHF energy: -75.337282954481 Time for UHF energy: 0.00 UMP2 correlation energy: -0.207727619864 UMP2 total energy: -75.545010574345 SCS-UMP2 total energy: -75.546231283406 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UCCD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.09180372 -0.20015722 -0.00074484 2.14e-02 0.03 2 1.08747759 -0.20895360 0.00164822 2.46e-03 0.06 3 1.09863473 -0.21086484 0.00085645 8.30e-04 0.09 4 1.10694095 -0.21194937 0.00038468 3.46e-04 0.15 5 1.11410627 -0.21265361 0.00024137 1.79e-04 0.19 6 1.12075485 -0.21318845 -0.00009689 7.48e-05 0.23 7 1.13020902 -0.21349930 0.00005414 7.89e-06 0.29 8 1.13237163 -0.21350476 0.00002010 1.96e-06 0.34 9 1.13299850 -0.21349888 0.00000457 2.87e-07 0.39 10 1.13313299 -0.21349510 0.00000219 3.45e-08 0.43 11 1.13314040 -0.21349484 0.00000039 1.24e-08 0.47 12 1.13314939 -0.21349485 -0.00000028 5.34e-09 0.50 13 1.13315659 -0.21349518 0.00000031 7.51e-10 0.53 14 1.13315616 -0.21349524 0.00000025 2.42e-11 0.57 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00000000 |T2|²: 0.13315616 Time for total: 0.57 UCCD correlation energy: -0.213495235448 UCCD total energy: -75.550778189929 Time for CC: 0.57 Time for ground state CC: 0.57 ═══════════════════════════════════════════════════════════════ 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: 0.02 UHF energy: -75.337282954481 Time for UHF energy: 0.02 UMP2 correlation energy: -0.207727619864 UMP2 total energy: -75.545010574345 SCS-UMP2 total energy: -75.546231283406 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.09361619 -0.20380529 0.00018145 2.96e-02 0.03 2 1.10282340 -0.22059840 0.00565394 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 0.16 5 1.21749290 -0.23123922 0.00050135 2.66e-04 0.19 6 1.24003558 -0.23175195 0.00020115 1.07e-04 0.22 7 1.25242372 -0.23213279 -0.00016530 2.82e-05 0.25 8 1.26144272 -0.23229071 -0.00000814 5.66e-06 0.29 9 1.26244348 -0.23234666 0.00000543 1.30e-06 0.35 10 1.26286460 -0.23234287 0.00000414 3.05e-07 0.39 11 1.26270175 -0.23233900 0.00000064 1.16e-07 0.42 12 1.26269348 -0.23233290 -0.00000073 6.38e-08 0.45 13 1.26254513 -0.23233117 0.00000882 3.96e-08 0.48 14 1.26240235 -0.23232748 0.00000873 1.55e-08 0.52 15 1.26228309 -0.23232499 0.00000696 4.47e-09 0.58 16 1.26226449 -0.23232321 0.00000396 1.48e-09 0.67 17 1.26225915 -0.23232186 0.00000177 3.89e-10 0.72 18 1.26226116 -0.23232111 0.00000064 1.09e-10 0.81 19 1.26226850 -0.23232088 0.00000006 2.83e-11 0.87 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: 0.87 UCCSD correlation energy: -0.232320883106 UCCSD total energy: -75.569603837587 SCS-UCCSD total energy: -75.626144346892 Time for CC: 0.87 Time for ground state CC: 0.89 ═══════════════════════════════════════════════════════════════ 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 0.03 2 1.11308697 -0.23005732 0.00676238 7.59e-03 0.06 3 1.14471373 -0.23659950 0.00392476 3.02e-03 0.09 4 1.19980645 -0.24092397 0.00156250 1.06e-03 0.12 5 1.25261711 -0.24224051 0.00071603 3.08e-04 0.15 6 1.27751175 -0.24267857 0.00031287 1.33e-04 0.18 7 1.29109250 -0.24306699 -0.00018175 3.96e-05 0.21 8 1.30220628 -0.24321984 0.00002158 9.23e-06 0.24 9 1.30299792 -0.24326546 -0.00005094 3.70e-06 0.27 10 1.30377460 -0.24325876 -0.00003232 1.76e-06 0.30 11 1.30352424 -0.24324841 -0.00003679 7.93e-07 0.34 12 1.30332698 -0.24324292 -0.00000657 4.54e-07 0.37 13 1.30289644 -0.24324041 0.00001397 2.11e-07 0.39 14 1.30256855 -0.24323390 0.00000602 5.21e-08 0.43 15 1.30248810 -0.24322929 0.00000256 1.43e-08 0.46 16 1.30245682 -0.24322516 -0.00000491 3.79e-09 0.52 17 1.30244849 -0.24322339 -0.00000523 9.62e-10 0.56 18 1.30242770 -0.24322304 -0.00000382 4.45e-10 0.59 19 1.30239736 -0.24322325 -0.00000208 1.07e-10 0.62 20 1.30238043 -0.24322341 -0.00000086 3.12e-11 0.65 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: 0.65 UDCSD correlation energy: -0.243223412404 UDCSD total energy: -75.580506366885 SCS-UDCSD total energy: -75.597892136257 Time for CC: 0.65 Time for ground state CC: 0.66 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4] Occupied β orbitals:[1, 2, 3] Occupied α orbital energies: [-1.5965238825593546, -0.8143745397357162, -0.8146824650389847, -0.9353555513051902] Occupied β orbital energies: [-1.4399168577262766, -0.7842895683594033, -0.7800666065945392] Time for fock matrix: 0.01 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 0.06 3 1.14368727 -0.23648073 0.00401025 2.91e-03 0.09 4 1.19864037 -0.24064337 0.00168806 9.23e-04 0.13 5 1.24990388 -0.24157346 0.00072253 1.98e-04 0.16 6 1.27144195 -0.24169736 0.00033453 6.71e-05 0.19 7 1.28007630 -0.24183689 -0.00007655 1.62e-05 0.22 8 1.28673505 -0.24187622 -0.00000480 2.16e-06 0.25 9 1.28709105 -0.24190324 -0.00001779 3.73e-07 0.29 10 1.28738896 -0.24190422 -0.00001264 1.18e-07 0.32 11 1.28740793 -0.24190573 -0.00001311 2.30e-08 0.35 12 1.28741685 -0.24190696 -0.00000700 6.09e-09 0.38 13 1.28737093 -0.24190888 -0.00000280 1.29e-09 0.41 14 1.28734622 -0.24190988 -0.00000126 3.44e-10 0.44 15 1.28733548 -0.24191032 -0.00000053 1.23e-10 0.50 16 1.28732958 -0.24191039 -0.00000056 3.59e-11 0.53 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: 0.53 RDCSD correlation energy: -0.241910389681 RDCSD total energy: -75.579193344162 SCS-RDCSD total energy: -75.596532327868 Time for CC: 0.53 Time for ground state CC: 0.57 ═══════════════════════════════════════════════════════════════ FCIDump: /home/pkgeval/.julia/packages/ElemCo/HTxfI/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 0.06 3 1.04488368 -0.16831203 0.00007853 1.33e-04 0.09 4 1.04582627 -0.16838841 0.00001720 2.06e-05 0.12 5 1.04614701 -0.16840476 -0.00000041 3.29e-06 0.15 6 1.04625300 -0.16840765 0.00000054 2.86e-07 0.19 7 1.04626801 -0.16840794 0.00000030 2.07e-08 0.22 8 1.04626969 -0.16840794 0.00000017 3.36e-09 0.25 9 1.04626986 -0.16840794 -0.00000003 3.06e-10 0.28 10 1.04627005 -0.16840794 -0.00000004 2.72e-11 0.31 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: 0.31 UCCSD correlation energy: -0.168407941105 UCCSD total energy: -75.800172736706 SCS-UCCSD total energy: -75.840912262596 Time for CC: 0.31 Time for ground state CC: 0.32 ═══════════════════════════════════════════════════════════════ 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 0.07 2 1.04146139 -0.16770786 0.00010403 1.52e-03 0.19 3 1.04488368 -0.16831203 0.00007853 1.33e-04 0.29 4 1.04582627 -0.16838841 0.00001720 2.06e-05 0.40 5 1.04614701 -0.16840476 -0.00000041 3.29e-06 0.51 6 1.04625300 -0.16840765 0.00000054 2.86e-07 0.62 7 1.04626801 -0.16840794 0.00000030 2.07e-08 0.73 8 1.04626969 -0.16840794 0.00000017 3.36e-09 0.86 9 1.04626986 -0.16840794 -0.00000003 3.06e-10 0.96 10 1.04627005 -0.16840794 -0.00000004 2.72e-11 1.07 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: 1.07 UCCSD correlation energy: -0.168407941105 UCCSD total energy: -75.800172736706 SCS-UCCSD total energy: -75.840912262596 Time for CC: 1.07 Time for ground state CC: 1.07 ═══════════════════════════════════════════════════════════════ FCIDump: /home/pkgeval/.julia/packages/ElemCo/HTxfI/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 0.05 2 -76.14706034 0.05374280 1.14e-01 0.10 3 -76.15033565 -0.00327531 3.45e-03 0.15 4 -76.15075220 -0.00041656 1.31e-04 0.21 5 -76.15078839 -0.00003618 1.23e-05 0.26 6 -76.15079282 -0.00000443 1.21e-06 0.32 7 -76.15079348 -0.00000066 1.59e-07 0.39 8 -76.15079358 -0.00000010 1.14e-08 0.43 9 -76.15079358 -0.00000001 8.94e-10 0.46 10 -76.15079358 -0.00000000 4.16e-11 0.49 BO-UHF energy: -76.15079358215894 Opening dump file wf.h5 for writing ... Dumping orbital rotations ... Opening dump file wf.h5 for reading ... Fetching orbital rotations ... Read BO-UHF biorthogonal Rotation molecular orbitals from TREXIO file 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: [-20.232710452821184, -1.077112216103194, -0.42720705618841975, -0.32113015459887806, -0.23690172820122013, 0.19391398594637818] Occupied β orbital energies: [-20.220552760077933, -1.0426842189862644, -0.4218404462299378, -0.3010653281400393, -0.2238150290598232] 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: 0.01 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file wf.h5 for reading ... Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.10207930 -0.08965360 0.00694852 3.30e-02 0.06 2 1.11334143 -0.08871719 0.00293786 2.44e-03 0.16 3 1.11855743 -0.08685794 0.00041122 1.62e-04 0.22 4 1.12008834 -0.08658332 0.00003077 1.09e-05 0.28 5 1.12044063 -0.08657329 -0.00000054 1.05e-06 0.34 6 1.12053168 -0.08657732 -0.00000049 1.38e-07 0.46 7 1.12056034 -0.08657950 0.00000077 1.07e-08 0.83 8 1.12056786 -0.08657885 0.00000006 7.05e-10 1.26 9 1.12056869 -0.08657869 -0.00000005 7.42e-11 1.50 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00119691 |T2|²: 0.11937179 Time for total: 1.53 UCCSD correlation energy: -0.086578694461 UCCSD total energy: -76.237372276620 SCS-UCCSD total energy: -76.259507173279 Time for CC: 1.53 Time for ground state CC: 1.54 ═══════════════════════════════════════════════════════════════ 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: [-20.232710452821184, -1.077112216103194, -0.42720705618841975, -0.32113015459887806, -0.23690172820122013, 0.19391398594637818] Occupied β orbital energies: [-20.220552760077933, -1.0426842189862644, -0.4218404462299378, -0.3010653281400393, -0.2238150290598232] Time for fock matrix: 0.02 UHF energy: -76.150793582159 Time for UHF energy: 0.02 UMP2 correlation energy: -0.073645765995 UMP2 total energy: -76.224439348154 SCS-UMP2 total energy: -76.232553278747 Time for MP2: 0.05 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file wf.h5 for reading ... Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.10207930 -0.09323485 0.01018965 3.33e-02 0.23 2 1.11536249 -0.08966011 0.00334427 2.57e-03 0.35 3 1.12121744 -0.08739482 0.00039944 1.65e-04 0.50 4 1.12283451 -0.08715040 0.00003964 1.19e-05 0.63 5 1.12323311 -0.08713955 0.00000242 1.29e-06 0.77 6 1.12334963 -0.08714090 -0.00000120 1.68e-07 0.87 7 1.12338512 -0.08714404 0.00000092 1.23e-08 0.97 8 1.12339360 -0.08714329 0.00000010 8.87e-10 1.09 9 1.12339455 -0.08714305 -0.00000008 9.99e-11 1.24 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00123959 |T2|²: 0.12215496 Time for total: 1.28 UDCSD correlation energy: -0.087143050444 UDCSD total energy: -76.237936632603 SCS-UDCSD total energy: -76.243472625031 Time for CC: 1.28 Time for ground state CC: 1.36 ═══════════════════════════════════════════════════════════════ FCIDump: /home/pkgeval/.julia/packages/ElemCo/HTxfI/test/files/H2O.FCIDUMP Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Bi-orthogonal Hartree-Fock ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Heating up starting guess to 1.0e9 K occupation: [0.3479414905735271, 0.3479401708470851, 0.3479170810732376, 0.34790631004606787, 0.3479045604275529, 0.3478901572147842, 0.3478897749235376, 0.3478895850239891, 0.3478623414203861, 0.3478621074905029, 0.34786180129432803, 0.34786076212425704, 0.34785042662505317, 0.3478475413563785, 0.3477933386395071, 0.3477911734551154, 0.3477838075337161, 0.3477703550479859, 0.34768887467803733, 0.34768859376657624, 0.34768825449173024, 0.34768655114823926, 0.3476849407984041] Iter Energy DE Res Time 1 -73.31624923 -73.31624923 4.13e+00 0.01 2 -70.74899115 2.56725808 5.17e+00 0.02 3 -75.22391108 -4.47491993 5.94e-01 0.04 4 -75.62739507 -0.40348399 1.22e-02 0.05 5 -75.63364274 -0.00624767 2.75e-02 0.07 6 -75.64470764 -0.01106490 1.35e-03 0.09 7 -75.64551957 -0.00081193 1.12e-04 0.11 8 -75.64562577 -0.00010620 1.19e-05 0.13 9 -75.64570359 -0.00007782 9.23e-06 0.14 10 -75.64576274 -0.00005915 3.78e-07 0.16 11 -75.64576459 -0.00000185 5.85e-09 0.18 12 -75.64576459 -0.00000001 4.95e-11 0.28 BO-HF energy: -75.64576459329282 Opening dump file wf.h5 for writing ... Dumping orbital rotations ... FCIDump: /home/pkgeval/.julia/packages/ElemCo/HTxfI/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 0.29 3 1.19350785 -0.26516046 0.00184123 3.63e-03 1.48 4 1.27030189 -0.27285401 0.00231834 1.20e-03 2.45 5 1.33173219 -0.27539612 0.00302973 4.79e-04 3.02 6 1.35968939 -0.27634899 0.00116756 2.65e-04 3.49 7 1.40947267 -0.27679583 0.00070781 6.43e-05 3.75 8 1.43518393 -0.27668173 0.00034182 1.50e-05 3.99 9 1.44284530 -0.27661043 0.00020817 7.19e-06 4.10 10 1.44523757 -0.27659035 0.00016327 4.90e-06 4.30 11 1.44665048 -0.27659445 0.00009174 2.28e-06 4.48 12 1.44906832 -0.27657392 0.00005094 5.55e-07 4.68 13 1.45032134 -0.27657303 0.00002892 7.04e-08 4.81 14 1.45072086 -0.27656696 0.00001716 9.01e-09 4.95 15 1.45078610 -0.27656535 0.00001210 2.01e-09 5.16 16 1.45083743 -0.27656407 0.00000850 6.48e-10 5.30 17 1.45087598 -0.27656310 0.00000549 3.12e-10 5.40 18 1.45092189 -0.27656223 0.00000253 1.26e-10 5.51 19 1.45096836 -0.27656136 0.00000068 2.76e-11 5.55 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: 5.55 UCCSD correlation energy: -0.276561363552 UCCSD total energy: -75.900641187167 SCS-UCCSD total energy: -75.962090941745 Time for CC: 5.55 Skipping Fock matrix diagonality check (fock_diag_thr < 0) Skipping Fock matrix diagonality check (fock_diag_thr < 0) UCCSD[T] total energy: -75.919795026375 UCCSD(T) correlation energy: -0.295388673793 UCCSD(T) total energy: -75.919468497407 Time for (T): 0.04 Time for ground state CC: 5.61 ═══════════════════════════════════════════════════════════════ 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: 0.04 UHF energy: -75.624079823614 Time for UHF energy: 0.04 UMP2 correlation energy: -0.224010083300 UMP2 total energy: -75.848089906914 SCS-UMP2 total energy: -75.849874706089 Time for MP2: 0.01 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.11848228 -0.23099930 -0.00224760 3.36e-02 0.07 2 1.14289080 -0.25559755 0.00692508 7.89e-03 0.11 3 1.19350785 -0.26516046 0.00184123 3.63e-03 0.16 4 1.27030189 -0.27285401 0.00231834 1.20e-03 0.20 5 1.33173219 -0.27539612 0.00302973 4.79e-04 0.25 6 1.35968939 -0.27634899 0.00116756 2.65e-04 0.32 7 1.40947267 -0.27679583 0.00070781 6.43e-05 0.46 8 1.43518393 -0.27668173 0.00034182 1.50e-05 0.53 9 1.44284530 -0.27661043 0.00020817 7.19e-06 0.61 10 1.44523757 -0.27659035 0.00016327 4.90e-06 0.68 11 1.44665048 -0.27659445 0.00009174 2.28e-06 0.76 12 1.44906832 -0.27657392 0.00005094 5.55e-07 0.89 13 1.45032134 -0.27657303 0.00002892 7.04e-08 1.03 14 1.45072086 -0.27656696 0.00001716 9.01e-09 1.11 15 1.45078610 -0.27656535 0.00001210 2.01e-09 1.18 16 1.45083743 -0.27656407 0.00000850 6.48e-10 1.26 17 1.45087598 -0.27656310 0.00000549 3.12e-10 1.35 18 1.45092189 -0.27656223 0.00000253 1.26e-10 1.41 19 1.45096836 -0.27656136 0.00000068 2.76e-11 1.53 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: 1.53 UCCSD correlation energy: -0.276561363552 UCCSD total energy: -75.900641187167 SCS-UCCSD total energy: -75.962090941745 Time for CC: 1.53 Max off-diagonal in Fock α occ-occ: 0.120876157157818 (thr=1.0e-6) Max off-diagonal in Fock α virt-virt: 0.03949346755858023 (thr=1.0e-6) Max off-diagonal in Fock β virt-virt: 0.06544149570420953 (thr=1.0e-6) Fock matrix not diagonal - performing pseudo-canonicalization for UCCSD(T) UCCSD[T] total energy: -75.919947085240 UCCSD(T) correlation energy: -0.295548619023 UCCSD(T) total energy: -75.919628442637 Time for (T): 0.06 Time for ground state CC: 1.64 ═══════════════════════════════════════════════════════════════ 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: 0.05 UHF energy: -75.624079823614 Time for UHF energy: 0.05 UMP2 correlation energy: -0.224010083300 UMP2 total energy: -75.848089906914 SCS-UMP2 total energy: -75.849874706089 Time for MP2: 0.01 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 0.08 2 1.13493372 -0.25209410 0.00629704 7.84e-03 0.23 3 1.18046358 -0.26160317 0.00112831 3.80e-03 0.27 4 1.25207276 -0.27002019 0.00106614 1.43e-03 0.47 5 1.31932932 -0.27379459 0.00172880 5.77e-04 0.63 6 1.36172247 -0.27557100 0.00018967 2.55e-04 0.71 7 1.42119459 -0.27623549 0.00026434 3.82e-05 0.85 8 1.44016744 -0.27620273 0.00006457 4.35e-06 1.07 9 1.44495183 -0.27615790 0.00000210 4.33e-07 1.18 10 1.44568538 -0.27614908 0.00000708 4.46e-08 1.41 11 1.44546840 -0.27615238 0.00000521 3.44e-09 1.47 12 1.44556090 -0.27615019 0.00000272 4.40e-10 1.60 13 1.44556319 -0.27615009 0.00000112 7.42e-11 1.67 14 1.44558139 -0.27614960 0.00000026 9.95e-12 1.72 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: 1.73 RCCSD correlation energy: -0.276149596771 RCCSD total energy: -75.900229420385 SCS-RCCSD total energy: -75.961523280551 Time for CC: 1.73 Time for ground state CC: 1.80 ═══════════════════════════════════════════════════════════════ 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 0.04 2 1.14186186 -0.25963278 0.00689138 9.08e-03 0.08 3 1.19394476 -0.27133667 0.00166069 4.66e-03 0.12 4 1.28118755 -0.28182469 0.00238730 1.98e-03 0.17 5 1.36858653 -0.28685682 0.00325326 9.18e-04 0.21 6 1.43614657 -0.28964536 0.00083594 4.30e-04 0.25 7 1.54773544 -0.29032436 0.00068961 6.04e-05 0.29 8 1.58075196 -0.29011985 0.00019067 7.39e-06 0.33 9 1.59066372 -0.28998439 0.00001338 7.59e-07 0.37 10 1.59231264 -0.28995664 0.00001078 8.49e-08 0.41 11 1.59174219 -0.28996936 0.00001120 8.87e-09 0.45 12 1.59202801 -0.28996187 0.00000409 9.17e-10 0.50 13 1.59200621 -0.28996191 0.00000194 1.26e-10 0.58 14 1.59203914 -0.28996072 0.00000047 1.87e-11 0.62 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: 0.63 RDCSD correlation energy: -0.289960718408 RDCSD total energy: -75.914040542023 SCS-RDCSD total energy: -75.932481156055 Time for CC: 0.63 Time for ground state CC: 0.65 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3] Occupied α orbital energies: [-1.3744955689283156, -0.6246429858248427, -0.5522487680229464, -0.6375203071373265, -0.41346873358951336] Occupied β orbital energies: [-1.2101577358932194, -0.5812872842825181, -0.4465171274005846] Time for fock matrix: 0.00 UHF energy: -75.624079823614 Time for UHF energy: 0.00 UMP2 correlation energy: -0.224010083300 UMP2 total energy: -75.848089906914 SCS-UMP2 total energy: -75.849874706089 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛUCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.11848228 -0.23099930 -0.00224760 3.36e-02 0.03 2 1.14289080 -0.25559755 0.00692508 7.89e-03 0.07 3 1.19350785 -0.26516046 0.00184123 3.63e-03 0.15 4 1.27030189 -0.27285401 0.00231834 1.20e-03 0.18 5 1.33173219 -0.27539612 0.00302973 4.79e-04 0.22 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 0.34 10 1.44523757 -0.27659035 0.00016327 4.90e-06 0.37 11 1.44665048 -0.27659445 0.00009174 2.28e-06 0.40 12 1.44906832 -0.27657392 0.00005094 5.55e-07 0.43 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 0.71 17 1.45087598 -0.27656310 0.00000549 3.12e-10 0.77 18 1.45092189 -0.27656223 0.00000253 1.26e-10 0.81 19 1.45096836 -0.27656136 0.00000068 2.76e-11 0.86 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: 0.86 ΛUCCSD correlation energy: -0.276561363552 ΛUCCSD total energy: -75.900641187167 SCS-ΛUCCSD total energy: -75.962090941745 Time for CC: 0.86 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛUCCSD Lagrange multipliers ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Iter SqNorm Corr.Norm Res Time 1 1.37728748 0.40643027 5.34e-02 0.02 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 0.22 5 1.29410608 0.35662827 1.13e-04 0.26 6 1.28044875 0.35153600 5.11e-05 0.29 7 1.27316035 0.34181488 2.87e-05 0.32 8 1.26018206 0.33970052 5.18e-06 0.34 9 1.25750701 0.33866860 1.32e-06 0.37 10 1.25626707 0.33857762 7.48e-07 0.39 11 1.25617210 0.33836224 4.96e-07 0.44 12 1.25594603 0.33829287 2.17e-07 0.47 13 1.25591101 0.33812903 3.88e-08 0.50 14 1.25574209 0.33815136 5.45e-09 0.52 15 1.25577137 0.33816764 8.45e-10 0.55 16 1.25579082 0.33817756 1.86e-10 0.60 17 1.25580258 0.33818409 5.53e-11 0.63 18 1.25581034 0.33818971 1.80e-11 0.65 19 1.25581696 0.33819275 4.72e-12 0.70 20 1.25582042 0.33819423 1.35e-12 0.76 21 1.25582214 0.33819434 2.95e-13 0.81 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: 0.84 Skipping Fock matrix diagonality check (fock_diag_thr < 0) Skipping Fock matrix diagonality check (fock_diag_thr < 0) ΛUCCSD[T] total energy: -75.914473734352 ΛUCCSD(T) correlation energy: -0.290372679779 ΛUCCSD(T) total energy: -75.914452503393 Time for (T): 0.09 Time for ground state CC: 1.80 ═══════════════════════════════════════════════════════════════ 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 0.14 4 1.27030189 -0.27285401 0.00231834 1.20e-03 0.17 5 1.33173219 -0.27539612 0.00302973 4.79e-04 0.20 6 1.35968939 -0.27634899 0.00116756 2.65e-04 0.24 7 1.40947267 -0.27679583 0.00070781 6.43e-05 0.27 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 0.39 11 1.44665048 -0.27659445 0.00009174 2.28e-06 0.44 12 1.44906832 -0.27657392 0.00005094 5.55e-07 0.47 13 1.45032134 -0.27657303 0.00002892 7.04e-08 0.56 14 1.45072086 -0.27656696 0.00001716 9.01e-09 0.59 15 1.45078610 -0.27656535 0.00001210 2.01e-09 0.63 16 1.45083743 -0.27656407 0.00000850 6.48e-10 0.67 17 1.45087598 -0.27656310 0.00000549 3.12e-10 0.71 18 1.45092189 -0.27656223 0.00000253 1.26e-10 0.75 19 1.45096836 -0.27656136 0.00000068 2.76e-11 0.80 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: 0.80 ΛUCCSD correlation energy: -0.276561363552 ΛUCCSD total energy: -75.900641187167 SCS-ΛUCCSD total energy: -75.962090941745 Time for CC: 0.80 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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 0.06 3 1.32923136 0.38029837 6.81e-04 0.08 4 1.31240649 0.36667014 3.14e-04 0.11 5 1.29410608 0.35662827 1.13e-04 0.14 6 1.28044875 0.35153600 5.11e-05 0.21 7 1.27316035 0.34181488 2.87e-05 0.24 8 1.26018206 0.33970052 5.18e-06 0.27 9 1.25750701 0.33866860 1.32e-06 0.30 10 1.25626707 0.33857762 7.48e-07 0.32 11 1.25617210 0.33836224 4.96e-07 0.35 12 1.25594603 0.33829287 2.17e-07 0.39 13 1.25591101 0.33812903 3.88e-08 0.44 14 1.25574209 0.33815136 5.45e-09 0.47 15 1.25577137 0.33816764 8.45e-10 0.53 16 1.25579082 0.33817756 1.86e-10 0.55 17 1.25580258 0.33818409 5.53e-11 0.58 18 1.25581034 0.33818971 1.80e-11 0.64 19 1.25581696 0.33819275 4.72e-12 0.67 20 1.25582042 0.33819423 1.35e-12 0.70 21 1.25582214 0.33819434 2.95e-13 0.72 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: 0.75 Max off-diagonal in Fock α occ-occ: 0.120876157157818 (thr=1.0e-6) Max off-diagonal in Fock α virt-virt: 0.03949346755858023 (thr=1.0e-6) Max off-diagonal in Fock β virt-virt: 0.06544149570420953 (thr=1.0e-6) Fock matrix not diagonal - performing pseudo-canonicalization for ΛUCCSD(T) ΛUCCSD[T] total energy: -75.914584978063 ΛUCCSD(T) correlation energy: -0.290495749245 ΛUCCSD(T) total energy: -75.914575572860 Time for (T): 0.13 Time for ground state CC: 1.70 ═══════════════════════════════════════════════════════════════ Time for read fcidump: 0.02 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 0.07 3 1.05947061 -0.12675910 0.00008243 1.20e-04 0.10 4 1.06167401 -0.12687303 0.00001180 1.26e-05 0.14 5 1.06239596 -0.12688838 -0.00000042 1.35e-06 0.19 6 1.06256946 -0.12689067 0.00000068 1.51e-07 0.24 7 1.06260134 -0.12689099 0.00000025 1.36e-08 0.29 8 1.06260513 -0.12689092 0.00000002 1.90e-09 0.33 9 1.06260524 -0.12689087 0.00000012 1.64e-10 0.37 10 1.06260476 -0.12689086 0.00000009 1.97e-11 0.42 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: 0.42 2D-UCCSD singlet total energy: -38.982146332626 2D-UCCSD triplet total energy: -39.044570276087 2D-UCCSD singlet correlation energy: -0.095678886259 2D-UCCSD triplet correlation energy: -0.158102829720 Time for CC: 0.42 Time for ground state CC: 0.44 ═══════════════════════════════════════════════════════════════ ["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: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ FRT-UCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.03993746 -0.16119706 0.00109901 1.08e-02 0.04 2 2.05153828 -0.15706773 -0.00253223 4.85e-02 0.09 3 2.05103167 -0.15944140 0.00227208 3.86e-02 0.13 4 2.05860754 -0.16121946 0.00413963 1.68e-03 0.21 5 2.06517034 -0.15784194 0.00060538 8.13e-05 0.25 6 2.06718623 -0.15741259 0.00012566 8.47e-06 0.29 7 2.06784847 -0.15729286 -0.00001471 8.38e-07 0.33 8 2.06794461 -0.15731044 -0.00000022 7.86e-08 0.37 9 2.06796522 -0.15731170 0.00000072 5.72e-09 0.41 10 2.06796817 -0.15731126 0.00000012 8.36e-10 0.47 11 2.06796864 -0.15731128 0.00000013 7.47e-11 0.50 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: 0.50 FRT-UCCSD correlation energy: -0.157311279315 FRT-UCCSD total energy: -39.043778725682 SCS-FRT-UCCSD total energy: -39.082427172552 Time for CC: 0.50 Time for ground state CC: 0.51 ═══════════════════════════════════════════════════════════════ FCIDump: /home/pkgeval/.julia/packages/ElemCo/HTxfI/test/files/CH2O.3A1.VDZ.ROHF.FCIDUMP Time for read fcidump: 0.08 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 0.22 2 1.26342284 -0.39828940 -0.00506957 1.30e-01 0.48 3 1.66102820 -0.56246145 0.09912319 1.21e-01 0.66 4 2.51109918 -0.86305921 0.49380586 3.05e-01 0.88 5 1.20030088 -0.38296922 0.03686380 3.22e-02 1.12 6 1.14102290 -0.33301161 0.00789353 1.57e-02 1.32 7 1.20252143 -0.30995805 0.00125436 6.03e-03 1.51 8 1.30823040 -0.30911370 0.00035868 7.74e-04 1.68 9 1.31359819 -0.31039381 -0.00142705 4.41e-04 1.88 10 1.31084251 -0.31070017 0.00138633 4.15e-04 2.08 11 1.34848760 -0.31186446 0.00171035 2.65e-04 2.25 12 1.36328008 -0.31296008 -0.00058418 2.29e-04 2.44 13 1.41539047 -0.31385131 0.00070254 7.26e-05 2.62 14 1.45882808 -0.31420077 0.00056548 2.18e-05 2.88 15 1.48811244 -0.31406275 0.00015580 7.10e-06 3.07 16 1.48891376 -0.31397791 0.00004298 1.90e-06 3.24 17 1.49148918 -0.31397036 0.00002164 8.28e-07 3.42 18 1.49373225 -0.31396229 0.00001818 2.94e-07 3.62 19 1.49436758 -0.31396143 0.00002069 1.25e-07 4.28 20 1.49447767 -0.31396127 0.00002705 7.25e-08 4.45 21 1.49448937 -0.31396347 0.00003855 4.49e-08 4.73 22 1.49465474 -0.31396841 0.00006044 3.00e-08 4.92 23 1.49492673 -0.31397789 0.00005211 3.53e-08 5.27 24 1.49478742 -0.31397353 0.00005105 2.67e-08 5.45 25 1.49473931 -0.31396403 0.00001267 2.71e-08 5.63 26 1.49466034 -0.31395826 0.00000818 9.55e-09 5.83 27 1.49483137 -0.31395987 0.00000165 4.51e-09 6.34 28 1.49484844 -0.31395513 0.00000085 1.54e-09 6.52 29 1.49495971 -0.31395777 0.00000181 6.81e-10 6.74 30 1.49494500 -0.31395587 -0.00000093 3.00e-10 6.93 31 1.49494284 -0.31395588 -0.00000180 1.38e-10 7.13 32 1.49493728 -0.31395654 -0.00000070 1.87e-10 7.31 33 1.49492894 -0.31395577 -0.00000107 6.18e-11 7.50 34 1.49492458 -0.31395618 0.00000013 5.21e-11 7.67 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.13413808 |T2|²: 0.36078649 Time for total: 7.91 2D-UDCSD singlet total energy: -113.824157807202 2D-UDCSD triplet total energy: -113.996703579370 2D-UDCSD singlet correlation energy: -0.226560039870 2D-UDCSD triplet correlation energy: -0.399105812039 Time for CC: 7.91 Time for ground state CC: 8.00 ═══════════════════════════════════════════════════════════════ Test Summary: | Pass Total Time FCIDUMP | 54 54 13m34.4s H2O Closed-Shell Test | 7 7 11m38.8s H2O Closed-Shell ST Test | 10 10 23.1s N Open-Shell ST Test | 11 11 13.2s H2O Open-Shell Test | 9 9 10.6s H2O Open-Shell ST Test | 4 4 7.5s H2O Closed-Shell BOHF Test | 1 1 1.4s H2O Triplet Open-Shell Test | 9 9 20.0s Two-Determinant CCSD CAS | 2 2 3.8s Two-Determinant CCSD IAS | 1 1 9.2s 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 0.00 8 -0.42446454 -0.00000000 8.50e-12 0.01 DF-UHF energy: -0.424464539650217 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... 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[] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file norbs: 10 Number of fitting functions in jkfit: 60 Number of fitting functions in jkfit after Cholesky: 60 Reference energy: -0.42446453965021635 ═══════════════════════════════════════════════════════════════ Number of orbitals: 10 Occupied α orbitals:[1, 2, 3] Occupied β orbitals:Int64[] Occupied α orbital energies: [-0.548508771643517, 0.08966056330947694, 0.33047889087510074] 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: 0.11 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file wf.h5 for reading ... Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.00070576 -0.00309994 0.00003359 5.56e-04 0.02 2 1.00108912 -0.00330323 -0.00001593 5.47e-05 0.03 3 1.00130233 -0.00332997 0.00000075 5.32e-07 0.06 4 1.00132077 -0.00333064 -0.00000002 1.82e-08 0.07 5 1.00132406 -0.00333067 0.00000001 2.50e-11 0.09 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00003474 |T2|²: 0.00128933 Time for total: 0.09 UDCSD correlation energy: -0.003330670679 UDCSD total energy: -0.427795210329 SCS-UDCSD total energy: -0.428794404576 Time for CC: 0.09 Time for ground state CC: 0.20 ═══════════════════════════════════════════════════════════════ Number of orbitals: 10 Occupied α orbitals:[1, 2, 3] Occupied β orbitals:Int64[] Occupied α orbital energies: [-0.548508771643517, 0.08966056330947694, 0.33047889087510074] Occupied β orbital energies: Float64[] Time for fock matrix: 0.05 UHF energy: -0.424464539650 Time for UHF energy: 0.05 UMP2 correlation energy: -0.002487546972 UMP2 total energy: -0.426952086622 SCS-UMP2 total energy: -0.425285430162 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛUCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file wf.h5 for reading ... Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.00070576 -0.00309981 0.00003359 5.55e-04 0.01 2 1.00108907 -0.00330300 -0.00001589 5.46e-05 0.02 3 1.00130220 -0.00332971 0.00000075 5.33e-07 0.02 4 1.00132067 -0.00333038 -0.00000002 1.82e-08 0.03 5 1.00132396 -0.00333041 0.00000001 2.55e-11 0.04 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00003473 |T2|²: 0.00128922 Time for total: 0.04 ΛUCCSD correlation energy: -0.003330412737 ΛUCCSD total energy: -0.427794952387 SCS-ΛUCCSD total energy: -0.428227902968 Time for CC: 0.04 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛUCCSD Lagrange multipliers ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Iter SqNorm Corr.Norm Res Time 1 1.00132170 0.00132301 1.19e-07 0.00 2 1.00132119 0.00132258 1.05e-08 0.01 3 1.00132104 0.00132260 1.75e-11 0.01 Save singles Lagrange multipliers to file cc_multipliers_1 Save doubles Lagrange multipliers to file cc_multipliers_2 |LM1|²: 0.00003507 |LM2|²: 0.00128597 Time for ΛCC: 0.02 Skipping Fock matrix diagonality check (fock_diag_thr < 0) Skipping Fock matrix diagonality check (fock_diag_thr < 0) ΛUCCSD[T] total energy: -0.427795390420 ΛUCCSD(T) correlation energy: -0.003330856772 ΛUCCSD(T) total energy: -0.427795396422 Time for (T): 0.00 Time for ground state CC: 0.11 ═══════════════════════════════════════════════════════════════ Number of orbitals: 10 Occupied α orbitals:[1, 2, 3] Occupied β orbitals:Int64[] Occupied α orbital energies: [-0.548508771643517, 0.08966056330947694, 0.33047889087510074] 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: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛUCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file wf.h5 for reading ... Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.00070576 -0.00309981 0.00003359 5.55e-04 0.01 2 1.00108907 -0.00330300 -0.00001589 5.46e-05 0.02 3 1.00130220 -0.00332971 0.00000075 5.33e-07 0.03 4 1.00132067 -0.00333038 -0.00000002 1.82e-08 0.04 5 1.00132396 -0.00333041 0.00000001 2.55e-11 0.07 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00003473 |T2|²: 0.00128922 Time for total: 0.07 ΛUCCSD correlation energy: -0.003330412737 ΛUCCSD total energy: -0.427794952387 SCS-ΛUCCSD total energy: -0.428227902968 Time for CC: 0.07 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛUCCSD Lagrange multipliers ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Iter SqNorm Corr.Norm Res Time 1 1.00132170 0.00132301 1.19e-07 0.00 2 1.00132119 0.00132258 1.05e-08 0.01 3 1.00132104 0.00132260 1.75e-11 0.02 Save singles Lagrange multipliers to file cc_multipliers_1 Save doubles Lagrange multipliers to file cc_multipliers_2 |LM1|²: 0.00003507 |LM2|²: 0.00128597 Time for ΛCC: 0.05 Max off-diagonal in Fock α occ-occ: 1.8896774126677166e-6 (thr=1.0e-6) Max off-diagonal in Fock α virt-virt: 1.5036453921424275e-6 (thr=1.0e-6) Max off-diagonal in Fock β virt-virt: 1.3778152838789248e-6 (thr=1.0e-6) Fock matrix not diagonal - performing pseudo-canonicalization for ΛUCCSD(T) ΛUCCSD[T] total energy: -0.427795390420 ΛUCCSD(T) correlation energy: -0.003330856772 ΛUCCSD(T) total energy: -0.427795396422 Time for (T): 0.00 Time for ground state CC: 0.13 ═══════════════════════════════════════════════════════════════ ============================================================ DF-HF: First run ============================================================ 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-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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 0.62 2 -76.00707451 -0.29469768 5.51e-02 0.62 3 -76.02016204 -0.01308753 2.35e-03 0.62 4 -76.02126315 -0.00110111 4.84e-04 0.62 5 -76.02144128 -0.00017813 2.27e-05 0.62 6 -76.02145365 -0.00001237 1.86e-06 0.62 7 -76.02145510 -0.00000145 2.38e-08 0.63 8 -76.02145512 -0.00000002 8.11e-10 0.63 9 -76.02145512 -0.00000000 3.21e-11 0.63 DF-HF energy: -76.02145512433417 ═══════════════════════════════════════════════════════════════ Opening dump file /tmp/jl_qUtJF2/newwf.h5 for writing ... Dumping orbitals ... ============================================================ DF-HF: Restart run ============================================================ 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-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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 Loading starting orbitals from /tmp/jl_qUtJF2/newwf.h5 ... Opening dump file /tmp/jl_qUtJF2/newwf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Iter Energy DE Res Time 1 -76.02145512 -76.02145512 3.21e-11 0.00 2 -76.02145512 -0.00000000 3.56e-12 0.00 DF-HF energy: -76.02145512435396 ═══════════════════════════════════════════════════════════════ Opening dump file /tmp/jl_qUtJF2/newwf.h5 for writing ... Dumping orbitals ... DF-HF energy (first): -76.02145512433417 DF-HF energy (restart): -76.02145512435396 Difference: 1.979572061827639e-11 ============================================================ DF-UHF: First run ============================================================ 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-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-UHF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 24 Number of electrons: 11 Spin: 1 Number of orbitals: 24 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β 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 -75.38711272 -75.38711272 1.88e+00 0.00 2 -75.76304226 -0.37592954 4.36e-01 0.00 3 -75.83605821 -0.07301595 2.43e-02 0.01 4 -75.85059345 -0.01453524 5.42e-03 0.01 5 -75.85226358 -0.00167013 2.10e-04 0.01 6 -75.85239147 -0.00012789 2.27e-05 0.01 7 -75.85240745 -0.00001598 3.07e-06 0.02 8 -75.85240947 -0.00000201 3.98e-07 0.02 9 -75.85240973 -0.00000027 4.50e-08 0.02 10 -75.85240976 -0.00000003 1.95e-09 0.02 11 -75.85240976 -0.00000000 9.07e-11 0.02 DF-UHF energy: -75.85240976139629 ═══════════════════════════════════════════════════════════════ Opening dump file /tmp/jl_BWZLSs/newwf.h5 for writing ... Dumping orbitals ... ============================================================ DF-UHF: Restart run ============================================================ 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-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-UHF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 24 Number of electrons: 11 Spin: 1 Number of orbitals: 24 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β orbitals:[1, 2, 3, 4, 5] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Loading starting orbitals from /tmp/jl_BWZLSs/newwf.h5 ... Opening dump file /tmp/jl_BWZLSs/newwf.h5 for reading ... Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Iter Energy DE Res Time 1 -75.85240976 -75.85240976 9.07e-11 0.00 2 -75.85240976 -0.00000000 2.29e-11 0.00 DF-UHF energy: -75.85240976143912 ═══════════════════════════════════════════════════════════════ Opening dump file /tmp/jl_BWZLSs/newwf.h5 for writing ... Dumping orbitals ... DF-UHF energy (first): -75.85240976139629 DF-UHF energy (restart): -75.85240976143912 Difference: 4.283151611161884e-11 ============================================================ DCSD: First run ============================================================ 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-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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 0.02 4 -76.02126315 -0.00110111 4.84e-04 0.02 5 -76.02144128 -0.00017813 2.27e-05 0.08 6 -76.02145365 -0.00001237 1.86e-06 0.08 7 -76.02145510 -0.00000145 2.38e-08 0.08 8 -76.02145512 -0.00000002 8.11e-10 0.09 9 -76.02145512 -0.00000000 3.21e-11 0.13 DF-HF energy: -76.02145512433417 ═══════════════════════════════════════════════════════════════ Opening dump file /tmp/jl_8Ao89k/newwf.h5 for writing ... Dumping orbitals ... Generating integrals Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Opening dump file /tmp/jl_8Ao89k/newwf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file 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: -76.02145512433411 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3165583481016423, -0.6762066869197798, -0.5597323590761392, -0.49058172875843536] 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 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file /tmp/jl_8Ao89k/newwf.h5 for reading ... 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 0.02 3 1.06195415 -0.21911034 0.00005615 9.69e-05 0.03 4 1.06308152 -0.21914956 0.00001039 6.08e-06 0.04 5 1.06331094 -0.21915089 0.00000385 5.42e-07 0.06 6 1.06335544 -0.21915056 0.00000048 7.68e-08 0.07 7 1.06337186 -0.21915037 0.00000031 6.88e-09 0.08 8 1.06337609 -0.21915027 0.00000015 4.06e-10 0.10 9 1.06337692 -0.21915025 0.00000006 2.34e-11 0.11 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_8Ao89k/newwf.h5 ... Opening dump file /tmp/jl_8Ao89k/newwf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Opening dump file /tmp/jl_8Ao89k/newwf.h5 for reading ... Fetching orbital energies ... Opening dump file /tmp/jl_8Ao89k/newwf.h5 for reading ... Fetching orbital occupations ... Opening dump file /tmp/jl_8Ao89k/newwf.h5 for writing ... Dumping orbitals ... Dumping amplitudes ... |T1|²: 0.00078470 |T2|²: 0.06259221 Time for total: 0.12 DCSD correlation energy: -0.219150247426 DCSD total energy: -76.240605371760 SCS-DCSD total energy: -76.256225665736 Time for CC: 0.12 Time for ground state CC: 0.12 ═══════════════════════════════════════════════════════════════ ============================================================ DCSD: Restart run ============================================================ 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-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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 0.00 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 0.01 9 -76.02145512 -0.00000000 3.21e-11 0.01 DF-HF energy: -76.02145512433417 ═══════════════════════════════════════════════════════════════ Opening dump file /tmp/jl_8Ao89k/newwf.h5 for writing ... Dumping orbitals ... Generating integrals Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Opening dump file /tmp/jl_8Ao89k/newwf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file 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: -76.02145512433411 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3165583481016423, -0.6762066869197798, -0.5597323590761392, -0.49058172875843536] 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 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file /tmp/jl_8Ao89k/newwf.h5 for reading ... 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 0.02 3 1.06195415 -0.21911034 0.00005615 9.69e-05 0.03 4 1.06308152 -0.21914956 0.00001039 6.08e-06 0.04 5 1.06331094 -0.21915089 0.00000385 5.42e-07 0.05 6 1.06335544 -0.21915056 0.00000048 7.68e-08 0.06 7 1.06337186 -0.21915037 0.00000031 6.88e-09 0.07 8 1.06337609 -0.21915027 0.00000015 4.06e-10 0.08 9 1.06337692 -0.21915025 0.00000006 2.34e-11 0.09 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_8Ao89k/newwf.h5 ... Opening dump file /tmp/jl_8Ao89k/newwf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Opening dump file /tmp/jl_8Ao89k/newwf.h5 for reading ... Fetching orbital energies ... Opening dump file /tmp/jl_8Ao89k/newwf.h5 for reading ... Fetching orbital occupations ... Opening dump file /tmp/jl_8Ao89k/newwf.h5 for writing ... Dumping orbitals ... Dumping amplitudes ... |T1|²: 0.00078470 |T2|²: 0.06259221 Time for total: 0.11 DCSD correlation energy: -0.219150247426 DCSD total energy: -76.240605371760 SCS-DCSD total energy: -76.256225665736 Time for CC: 0.11 Time for ground state CC: 0.11 ═══════════════════════════════════════════════════════════════ DCSD energy (first): -76.24060537176005 DCSD energy (restart): -76.24060537176005 Difference: 0.0 ============================================================ DCD: First run ============================================================ 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-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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 0.04 3 -76.02016204 -0.01308753 2.35e-03 0.06 4 -76.02126315 -0.00110111 4.84e-04 0.07 5 -76.02144128 -0.00017813 2.27e-05 0.11 6 -76.02145365 -0.00001237 1.86e-06 0.11 7 -76.02145510 -0.00000145 2.38e-08 0.11 8 -76.02145512 -0.00000002 8.11e-10 0.12 9 -76.02145512 -0.00000000 3.21e-11 0.13 DF-HF energy: -76.02145512433417 ═══════════════════════════════════════════════════════════════ Opening dump file /tmp/jl_5O8CMe/newwf.h5 for writing ... Dumping orbitals ... Generating integrals Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Opening dump file /tmp/jl_5O8CMe/newwf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file 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: -76.02145512433411 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3165583481016423, -0.6762066869197798, -0.5597323590761392, -0.49058172875843536] 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 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DCD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file /tmp/jl_5O8CMe/newwf.h5 for reading ... Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.05248514 -0.21409699 0.00042882 1.31e-02 0.01 2 1.05750571 -0.21767612 0.00005370 1.30e-03 0.01 3 1.06074926 -0.21815541 0.00001513 5.94e-05 0.02 4 1.06145050 -0.21817916 0.00000292 2.35e-06 0.03 5 1.06153978 -0.21817923 0.00000053 1.31e-07 0.04 6 1.06154953 -0.21817909 -0.00000015 6.73e-09 0.04 7 1.06155030 -0.21817911 -0.00000001 3.12e-10 0.05 8 1.06155020 -0.21817911 0.00000002 1.86e-11 0.06 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_5O8CMe/newwf.h5 ... Opening dump file /tmp/jl_5O8CMe/newwf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Opening dump file /tmp/jl_5O8CMe/newwf.h5 for reading ... Fetching orbital energies ... Opening dump file /tmp/jl_5O8CMe/newwf.h5 for reading ... Fetching orbital occupations ... Opening dump file /tmp/jl_5O8CMe/newwf.h5 for writing ... Dumping orbitals ... Dumping amplitudes ... |T1|²: 0.00000000 |T2|²: 0.06155020 Time for total: 0.07 DCD correlation energy: -0.218179112148 DCD total energy: -76.239634236482 Time for CC: 0.07 Time for ground state CC: 0.08 ═══════════════════════════════════════════════════════════════ ============================================================ DCD: Restart run ============================================================ 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-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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 Loading starting orbitals from /tmp/jl_5O8CMe/newwf.h5 ... Opening dump file /tmp/jl_5O8CMe/newwf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Iter Energy DE Res Time 1 -76.02145512 -76.02145512 3.21e-11 0.00 2 -76.02145512 -0.00000000 3.56e-12 0.00 DF-HF energy: -76.02145512435396 ═══════════════════════════════════════════════════════════════ Opening dump file /tmp/jl_5O8CMe/newwf.h5 for writing ... Dumping orbitals ... Generating integrals Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Opening dump file /tmp/jl_5O8CMe/newwf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file 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: -76.02145512435393 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3165569484761643, -0.6762059547491297, -0.5597308297632047, -0.4905798086767315] Time for fock matrix: 0.00 HF energy: -76.021455124354 Time for HF energy: 0.00 MP2 correlation energy: -0.204723159631 MP2 total energy: -76.226178283985 SCS-MP2 total energy: -76.222519455139 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DCD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file /tmp/jl_5O8CMe/newwf.h5 for reading ... Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.05248521 -0.21409703 0.00042881 1.31e-02 0.01 2 1.05750570 -0.21767614 0.00005371 1.30e-03 0.01 3 1.06074923 -0.21815543 0.00001513 5.94e-05 0.02 4 1.06145047 -0.21817918 0.00000292 2.35e-06 0.03 5 1.06153974 -0.21817925 0.00000053 1.31e-07 0.03 6 1.06154950 -0.21817911 -0.00000015 6.73e-09 0.04 7 1.06155027 -0.21817913 -0.00000001 3.12e-10 0.05 8 1.06155016 -0.21817913 0.00000002 1.86e-11 0.05 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_5O8CMe/newwf.h5 ... Opening dump file /tmp/jl_5O8CMe/newwf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Opening dump file /tmp/jl_5O8CMe/newwf.h5 for reading ... Fetching orbital energies ... Opening dump file /tmp/jl_5O8CMe/newwf.h5 for reading ... Fetching orbital occupations ... Opening dump file /tmp/jl_5O8CMe/newwf.h5 for writing ... Dumping orbitals ... Dumping amplitudes ... |T1|²: 0.00000000 |T2|²: 0.06155016 Time for total: 0.07 DCD correlation energy: -0.218179132117 DCD total energy: -76.239634256471 Time for CC: 0.07 Time for ground state CC: 0.07 ═══════════════════════════════════════════════════════════════ DCD energy (first): -76.23963423648213 DCD energy (restart): -76.23963425647122 Difference: 1.9989087718386145e-8 ============================================================ UDCSD: First run ============================================================ 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-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-UHF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 24 Number of electrons: 11 Spin: 1 Number of orbitals: 24 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β 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 -75.38711272 -75.38711272 1.88e+00 0.00 2 -75.76304226 -0.37592954 4.36e-01 0.00 3 -75.83605821 -0.07301595 2.43e-02 0.01 4 -75.85059345 -0.01453524 5.42e-03 0.01 5 -75.85226358 -0.00167013 2.10e-04 0.01 6 -75.85239147 -0.00012789 2.27e-05 0.01 7 -75.85240745 -0.00001598 3.07e-06 0.02 8 -75.85240947 -0.00000201 3.98e-07 0.02 9 -75.85240973 -0.00000027 4.50e-08 0.02 10 -75.85240976 -0.00000003 1.95e-09 0.03 11 -75.85240976 -0.00000000 9.07e-11 0.03 DF-UHF energy: -75.85240976139629 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... Generating integrals Number of orbitals: 24 Number of electrons: 11 Spin: 1 Number of orbitals: 24 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β orbitals:[1, 2, 3, 4, 5] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Freezing 1 occupied orbitals norbs: 23 Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Reference energy: -75.8524097613963 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Occupied α orbital energies: [-1.0201858418892085, -0.35198646451007265, -0.2680486965402051, -0.181120038801485, 0.15922911616682156] Occupied β orbital energies: [-0.977751180718669, -0.34850695693441075, -0.23964852139680737, -0.16654509242710946] Time for fock matrix: 0.00 UHF energy: -75.852409761396 Time for UHF energy: 0.00 UMP2 correlation energy: -0.215581062591 UMP2 total energy: -76.067990823988 SCS-UMP2 total energy: -76.060886744753 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file wf.h5 for reading ... Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.05706080 -0.22397202 0.00042196 1.50e-02 0.04 2 1.06251735 -0.22853115 0.00034107 1.45e-03 0.09 3 1.06717247 -0.22920248 0.00009326 1.12e-04 0.13 4 1.06877838 -0.22927389 0.00003190 1.26e-05 0.17 5 1.06929563 -0.22928516 0.00001209 1.96e-06 0.23 6 1.06948830 -0.22928678 0.00000077 2.47e-07 0.27 7 1.06956056 -0.22928670 0.00000017 1.68e-08 0.32 8 1.06957045 -0.22928661 0.00000013 2.04e-09 0.37 9 1.06957165 -0.22928659 0.00000013 3.65e-10 0.41 10 1.06957154 -0.22928657 0.00000001 3.84e-11 0.46 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_6S6Fvy/newwf.h5 ... Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Opening dump file wf.h5 for reading ... Fetching orbital energies ... Opening dump file wf.h5 for reading ... Fetching orbital occupations ... Opening dump file /tmp/jl_6S6Fvy/newwf.h5 for writing ... Dumping orbitals ... Dumping amplitudes ... |T1|²: 0.00120712 |T2|²: 0.06836443 Time for total: 0.48 UDCSD correlation energy: -0.229286574064 UDCSD total energy: -76.081696335460 SCS-UDCSD total energy: -76.099454849137 Time for CC: 0.48 Time for ground state CC: 0.48 ═══════════════════════════════════════════════════════════════ ============================================================ UDCSD: Restart run ============================================================ 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-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-UHF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 24 Number of electrons: 11 Spin: 1 Number of orbitals: 24 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β 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 -75.38711272 -75.38711272 1.88e+00 0.00 2 -75.76304226 -0.37592954 4.36e-01 0.00 3 -75.83605821 -0.07301595 2.43e-02 0.01 4 -75.85059345 -0.01453524 5.42e-03 0.01 5 -75.85226358 -0.00167013 2.10e-04 0.01 6 -75.85239147 -0.00012789 2.27e-05 0.01 7 -75.85240745 -0.00001598 3.07e-06 0.02 8 -75.85240947 -0.00000201 3.98e-07 0.02 9 -75.85240973 -0.00000027 4.50e-08 0.02 10 -75.85240976 -0.00000003 1.95e-09 0.02 11 -75.85240976 -0.00000000 9.07e-11 0.03 DF-UHF energy: -75.85240976139629 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... Generating integrals Number of orbitals: 24 Number of electrons: 11 Spin: 1 Number of orbitals: 24 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β orbitals:[1, 2, 3, 4, 5] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Freezing 1 occupied orbitals norbs: 23 Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Reference energy: -75.8524097613963 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Occupied α orbital energies: [-1.0201858418892085, -0.35198646451007265, -0.2680486965402051, -0.181120038801485, 0.15922911616682156] Occupied β orbital energies: [-0.977751180718669, -0.34850695693441075, -0.23964852139680737, -0.16654509242710946] Time for fock matrix: 0.00 UHF energy: -75.852409761396 Time for UHF energy: 0.00 UMP2 correlation energy: -0.215581062591 UMP2 total energy: -76.067990823988 SCS-UMP2 total energy: -76.060886744753 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file /tmp/jl_6S6Fvy/newwf.h5 for reading ... Opening dump file /tmp/jl_6S6Fvy/newwf.h5 for reading ... Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Opening dump file /tmp/jl_6S6Fvy/newwf.h5 for reading ... Fetching orbital classes ... Opening dump file /tmp/jl_6S6Fvy/newwf.h5 for reading ... Fetching orbital occupations ... Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Opening dump file wf.h5 for reading ... Fetching orbital classes ... Opening dump file wf.h5 for reading ... Fetching orbital occupations ... Opening dump file /tmp/jl_6S6Fvy/newwf.h5 for reading ... Fetching unrestricted amplitudes ... Restarting from amplitudes in dump file wf.h5 Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.06957173 -0.22928657 0.00000000 2.08e-12 0.04 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00120723 |T2|²: 0.06836451 Time for total: 0.14 UDCSD correlation energy: -0.229286567637 UDCSD total energy: -76.081696329033 SCS-UDCSD total energy: -76.099454840188 Time for CC: 0.14 Time for ground state CC: 0.14 ═══════════════════════════════════════════════════════════════ UDCSD energy (first): -76.08169633546002 UDCSD energy (restart): -76.08169632903336 Difference: 6.426660092984093e-9 ============================================================ UDCD: First run ============================================================ 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-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-UHF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 24 Number of electrons: 11 Spin: 1 Number of orbitals: 24 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β 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 -75.38711272 -75.38711272 1.88e+00 0.00 2 -75.76304226 -0.37592954 4.36e-01 0.00 3 -75.83605821 -0.07301595 2.43e-02 0.01 4 -75.85059345 -0.01453524 5.42e-03 0.01 5 -75.85226358 -0.00167013 2.10e-04 0.01 6 -75.85239147 -0.00012789 2.27e-05 0.02 7 -75.85240745 -0.00001598 3.07e-06 0.02 8 -75.85240947 -0.00000201 3.98e-07 0.02 9 -75.85240973 -0.00000027 4.50e-08 0.02 10 -75.85240976 -0.00000003 1.95e-09 0.03 11 -75.85240976 -0.00000000 9.07e-11 0.03 DF-UHF energy: -75.85240976139629 ═══════════════════════════════════════════════════════════════ Opening dump file /tmp/jl_ySvQKg/newwf.h5 for writing ... Dumping orbitals ... Generating integrals Number of orbitals: 24 Number of electrons: 11 Spin: 1 Number of orbitals: 24 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β orbitals:[1, 2, 3, 4, 5] Opening dump file /tmp/jl_ySvQKg/newwf.h5 for reading ... Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Freezing 1 occupied orbitals norbs: 23 Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Reference energy: -75.8524097613963 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Occupied α orbital energies: [-1.0201858418892085, -0.35198646451007265, -0.2680486965402051, -0.181120038801485, 0.15922911616682156] Occupied β orbital energies: [-0.977751180718669, -0.34850695693441075, -0.23964852139680737, -0.16654509242710946] Time for fock matrix: 0.00 UHF energy: -75.852409761396 Time for UHF energy: 0.00 UMP2 correlation energy: -0.215581062591 UMP2 total energy: -76.067990823988 SCS-UMP2 total energy: -76.060886744753 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file /tmp/jl_ySvQKg/newwf.h5 for reading ... Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.05706080 -0.22397198 0.00042175 1.29e-02 0.04 2 1.06210087 -0.22755832 0.00015370 1.17e-03 0.08 3 1.06570610 -0.22803070 0.00002217 6.25e-05 0.12 4 1.06671636 -0.22806848 0.00001775 4.55e-06 0.17 5 1.06693327 -0.22807163 0.00000670 5.41e-07 0.21 6 1.06700744 -0.22807191 0.00000013 5.66e-08 0.25 7 1.06703403 -0.22807190 0.00000005 2.48e-09 0.30 8 1.06703692 -0.22807189 0.00000007 1.27e-10 0.34 9 1.06703722 -0.22807189 0.00000003 5.42e-12 0.39 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_ySvQKg/newwf.h5 ... Opening dump file /tmp/jl_ySvQKg/newwf.h5 for reading ... Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Opening dump file /tmp/jl_ySvQKg/newwf.h5 for reading ... Fetching orbital energies ... Opening dump file /tmp/jl_ySvQKg/newwf.h5 for reading ... Fetching orbital occupations ... Opening dump file /tmp/jl_ySvQKg/newwf.h5 for writing ... Dumping orbitals ... Dumping amplitudes ... |T1|²: 0.00000000 |T2|²: 0.06703722 Time for total: 0.40 UDCD correlation energy: -0.228071889331 UDCD total energy: -76.080481650728 Time for CC: 0.40 Time for ground state CC: 0.41 ═══════════════════════════════════════════════════════════════ ============================================================ UDCD: Restart run ============================================================ 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-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-UHF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 24 Number of electrons: 11 Spin: 1 Number of orbitals: 24 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β orbitals:[1, 2, 3, 4, 5] Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Loading starting orbitals from /tmp/jl_ySvQKg/newwf.h5 ... Opening dump file /tmp/jl_ySvQKg/newwf.h5 for reading ... Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Iter Energy DE Res Time 1 -75.85240976 -75.85240976 9.07e-11 0.00 2 -75.85240976 -0.00000000 2.29e-11 0.00 DF-UHF energy: -75.85240976143912 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... Generating integrals Number of orbitals: 24 Number of electrons: 11 Spin: 1 Number of orbitals: 24 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β orbitals:[1, 2, 3, 4, 5] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Freezing 1 occupied orbitals norbs: 23 Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Reference energy: -75.85240976143913 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Occupied α orbital energies: [-1.020186071222706, -0.35198679044134507, -0.2680489491762379, -0.18111982128435763, 0.1592290486919054] Occupied β orbital energies: [-0.9777509069450049, -0.34850712122019667, -0.23964726924049184, -0.16654489917326432] Time for fock matrix: 0.01 UHF energy: -75.852409761439 Time for UHF energy: 0.01 UMP2 correlation energy: -0.215581112712 UMP2 total energy: -76.067990874151 SCS-UMP2 total energy: -76.060886782029 Time for MP2: 0.01 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file /tmp/jl_ySvQKg/newwf.h5 for reading ... Opening dump file /tmp/jl_ySvQKg/newwf.h5 for reading ... Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Opening dump file /tmp/jl_ySvQKg/newwf.h5 for reading ... Fetching orbital classes ... Opening dump file /tmp/jl_ySvQKg/newwf.h5 for reading ... Fetching orbital occupations ... Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Opening dump file wf.h5 for reading ... Fetching orbital classes ... Opening dump file wf.h5 for reading ... Fetching orbital occupations ... Opening dump file /tmp/jl_ySvQKg/newwf.h5 for reading ... Fetching unrestricted amplitudes ... Restarting from amplitudes in dump file wf.h5 Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.06703725 -0.22807192 0.00000001 5.25e-12 0.07 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00000000 |T2|²: 0.06703725 Time for total: 0.09 UDCD correlation energy: -0.228071924158 UDCD total energy: -76.080481685597 Time for CC: 0.09 Time for ground state CC: 0.12 ═══════════════════════════════════════════════════════════════ UDCD energy (first): -76.08048165072769 UDCD energy (restart): -76.08048168559746 Difference: 3.4869771070589195e-8 ============================================================ CCSD (FCIDUMP-only): First run ============================================================ FCIDump: /home/pkgeval/.julia/packages/ElemCo/HTxfI/test/files/H2O.FCIDUMP 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 0.02 2 1.16168300 -0.29812131 0.00896825 8.23e-03 0.03 3 1.20928824 -0.30537247 0.00141929 3.21e-03 0.06 4 1.27692371 -0.31047271 0.00050103 4.38e-04 0.41 5 1.31117337 -0.31103337 0.00033895 7.40e-05 0.44 6 1.31787326 -0.31121226 0.00001559 3.05e-05 0.46 7 1.32295129 -0.31139067 -0.00005982 6.57e-06 0.47 8 1.32522900 -0.31146533 -0.00001698 7.74e-07 0.49 9 1.32567806 -0.31149007 -0.00000165 1.04e-07 0.53 10 1.32570513 -0.31149437 -0.00000318 1.74e-08 0.54 11 1.32572354 -0.31149586 -0.00000249 3.01e-09 0.56 12 1.32572334 -0.31149642 -0.00000182 6.62e-10 0.58 13 1.32572155 -0.31149670 -0.00000084 1.02e-10 0.59 14 1.32571740 -0.31149683 -0.00000045 1.77e-11 0.64 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_1UuHbD/newwf.h5 ... Opening dump file /tmp/jl_1UuHbD/newwf.h5 for writing ... No dump file found - storing unity rotation for FCIDUMP-only calculation ... Dumping amplitudes ... |T1|²: 0.01608098 |T2|²: 0.30963641 Time for total: 0.65 CCSD correlation energy: -0.311496830340 CCSD total energy: -75.957261423659 SCS-CCSD total energy: -76.036536157849 Time for CC: 0.65 Time for ground state CC: 0.65 ═══════════════════════════════════════════════════════════════ ============================================================ CCSD (FCIDUMP-only): Restart run ============================================================ FCIDump: /home/pkgeval/.julia/packages/ElemCo/HTxfI/test/files/H2O.FCIDUMP 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 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file /tmp/jl_1UuHbD/newwf.h5 for reading ... Opening dump file /tmp/jl_1UuHbD/newwf.h5 for reading ... Fetching orbitals ... Read Rotation molecular orbitals from TREXIO file Opening dump file /tmp/jl_1UuHbD/newwf.h5 for reading ... Fetching orbital classes ... Opening dump file /tmp/jl_1UuHbD/newwf.h5 for reading ... Fetching restricted amplitudes ... Restarting from amplitudes in dump file wf.h5 Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.32571523 -0.31149687 -0.00000032 4.56e-12 0.07 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_1UuHbD/newwf.h5 ... Opening dump file /tmp/jl_1UuHbD/newwf.h5 for writing ... No dump file found - storing unity rotation for FCIDUMP-only calculation ... Dumping amplitudes ... |T1|²: 0.01608045 |T2|²: 0.30963478 Time for total: 0.40 CCSD correlation energy: -0.311496870303 CCSD total energy: -75.957261463623 SCS-CCSD total energy: -76.036536198826 Time for CC: 0.40 Time for ground state CC: 0.41 ═══════════════════════════════════════════════════════════════ CCSD (FCIDUMP-only) energy (first): -75.95726142365892 CCSD (FCIDUMP-only) energy (restart): -75.95726146362263 Difference: 3.9963708786672214e-8 ============================================================ DCD (FCIDUMP-only): First run ============================================================ FCIDump: /home/pkgeval/.julia/packages/ElemCo/HTxfI/test/files/H2O.FCIDUMP 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 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DCD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.16255537 -0.28992551 0.00146425 3.62e-02 0.01 2 1.18538797 -0.30749243 0.00538023 6.11e-03 0.01 3 1.23156746 -0.31370580 0.00117675 1.62e-03 0.02 4 1.28028497 -0.31538016 0.00065654 2.05e-04 0.03 5 1.29573544 -0.31535311 0.00032292 5.61e-05 0.04 6 1.29976561 -0.31538679 0.00002839 2.54e-05 0.04 7 1.30373923 -0.31540644 0.00000311 3.95e-06 0.05 8 1.30494940 -0.31540620 -0.00000127 2.43e-07 0.06 9 1.30507640 -0.31540575 0.00000149 2.23e-08 0.07 10 1.30505324 -0.31540666 0.00000207 1.65e-09 0.08 11 1.30505189 -0.31540674 0.00000152 2.93e-10 0.08 12 1.30505421 -0.31540667 0.00000089 4.22e-11 0.09 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_oVRjL9/newwf.h5 ... Opening dump file /tmp/jl_oVRjL9/newwf.h5 for writing ... No dump file found - storing unity rotation for FCIDUMP-only calculation ... Dumping amplitudes ... |T1|²: 0.00000000 |T2|²: 0.30505421 Time for total: 0.09 DCD correlation energy: -0.315406673886 DCD total energy: -75.961171267205 Time for CC: 0.09 Time for ground state CC: 0.10 ═══════════════════════════════════════════════════════════════ ============================================================ DCD (FCIDUMP-only): Restart run ============================================================ FCIDump: /home/pkgeval/.julia/packages/ElemCo/HTxfI/test/files/H2O.FCIDUMP 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 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DCD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file /tmp/jl_oVRjL9/newwf.h5 for reading ... Opening dump file /tmp/jl_oVRjL9/newwf.h5 for reading ... Fetching orbitals ... Read Rotation molecular orbitals from TREXIO file Opening dump file /tmp/jl_oVRjL9/newwf.h5 for reading ... Fetching orbital classes ... Opening dump file /tmp/jl_oVRjL9/newwf.h5 for reading ... Fetching restricted amplitudes ... Restarting from amplitudes in dump file wf.h5 Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.30505718 -0.31540657 0.00000059 7.62e-12 0.00 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_oVRjL9/newwf.h5 ... Opening dump file /tmp/jl_oVRjL9/newwf.h5 for writing ... No dump file found - storing unity rotation for FCIDUMP-only calculation ... Dumping amplitudes ... |T1|²: 0.00000000 |T2|²: 0.30505718 Time for total: 0.01 DCD correlation energy: -0.315406568338 DCD total energy: -75.961171161657 Time for CC: 0.01 Time for ground state CC: 0.01 ═══════════════════════════════════════════════════════════════ DCD (FCIDUMP-only) energy (first): -75.96117126720513 DCD (FCIDUMP-only) energy (restart): -75.96117116165713 Difference: 1.0554799700912554e-7 ============================================================ UDCD (FCIDUMP-only): First run ============================================================ FCIDump: /home/pkgeval/.julia/packages/ElemCo/HTxfI/test/files/H2O.FCIDUMP Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Occupied α orbital energies: [-0.8103796132449432, -0.08919398460404908, -0.11058531991239477, -0.15617896838969827, -0.007065830321835942] Occupied β orbital energies: [-0.7461849242121187, -0.07110052552555987, -0.0582581358088285, -0.02875060002704377] Time for fock matrix: 0.00 UHF energy: -75.652830423641 Time for UHF energy: 0.00 UMP2 correlation energy: -0.331004247343 UMP2 total energy: -75.983834670984 SCS-UMP2 total energy: -75.984247065677 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.13338436 -0.27253888 0.00184745 2.85e-02 0.03 2 1.15893706 -0.28697785 0.00470470 4.28e-03 0.08 3 1.19888351 -0.29141564 0.00103583 1.10e-03 0.12 4 1.24030617 -0.29243205 0.00058251 1.18e-04 0.17 5 1.25324183 -0.29233553 0.00024261 2.27e-05 0.22 6 1.25624135 -0.29232306 0.00005937 9.73e-06 0.26 7 1.25840681 -0.29231888 0.00001267 2.67e-06 0.31 8 1.25946500 -0.29231927 0.00000472 4.20e-07 0.35 9 1.25971845 -0.29231896 0.00000621 9.38e-08 0.40 10 1.25977558 -0.29231938 0.00000628 1.55e-08 0.44 11 1.25978183 -0.29231927 0.00000234 3.86e-09 0.50 12 1.25981150 -0.29231826 -0.00000025 3.92e-10 0.59 13 1.25982212 -0.29231789 -0.00000059 6.41e-11 0.64 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_EGoCF8/newwf.h5 ... Opening dump file /tmp/jl_EGoCF8/newwf.h5 for writing ... No dump file found - storing unity rotation for FCIDUMP-only calculation ... Dumping amplitudes ... |T1|²: 0.00000000 |T2|²: 0.25982212 Time for total: 0.64 UDCD correlation energy: -0.292317891033 UDCD total energy: -75.945148314675 Time for CC: 0.64 Time for ground state CC: 0.65 ═══════════════════════════════════════════════════════════════ ============================================================ UDCD (FCIDUMP-only): Restart run ============================================================ FCIDump: /home/pkgeval/.julia/packages/ElemCo/HTxfI/test/files/H2O.FCIDUMP Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Occupied α orbital energies: [-0.8103796132449432, -0.08919398460404908, -0.11058531991239477, -0.15617896838969827, -0.007065830321835942] Occupied β orbital energies: [-0.7461849242121187, -0.07110052552555987, -0.0582581358088285, -0.02875060002704377] Time for fock matrix: 0.00 UHF energy: -75.652830423641 Time for UHF energy: 0.00 UMP2 correlation energy: -0.331004247343 UMP2 total energy: -75.983834670984 SCS-UMP2 total energy: -75.984247065677 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file /tmp/jl_EGoCF8/newwf.h5 for reading ... Opening dump file /tmp/jl_EGoCF8/newwf.h5 for reading ... Fetching orbitals ... Read Rotation molecular orbitals from TREXIO file Opening dump file /tmp/jl_EGoCF8/newwf.h5 for reading ... Fetching orbital classes ... Opening dump file /tmp/jl_EGoCF8/newwf.h5 for reading ... Fetching orbital occupations ... Opening dump file /tmp/jl_EGoCF8/newwf.h5 for reading ... Fetching unrestricted amplitudes ... Restarting from amplitudes in dump file wf.h5 Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.25982089 -0.29231789 -0.00000039 1.71e-11 0.03 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_EGoCF8/newwf.h5 ... Opening dump file /tmp/jl_EGoCF8/newwf.h5 for writing ... No dump file found - storing unity rotation for FCIDUMP-only calculation ... Dumping amplitudes ... |T1|²: 0.00000000 |T2|²: 0.25982089 Time for total: 0.03 UDCD correlation energy: -0.292317886100 UDCD total energy: -75.945148309742 Time for CC: 0.03 Time for ground state CC: 0.04 ═══════════════════════════════════════════════════════════════ UDCD (FCIDUMP-only) energy (first): -75.94514831467465 UDCD (FCIDUMP-only) energy (restart): -75.94514830974158 Difference: 4.933070840706932e-9 ============================================================ UDCSD (FCIDUMP-only): First run ============================================================ FCIDump: /home/pkgeval/.julia/packages/ElemCo/HTxfI/test/files/H2O.FCIDUMP Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Occupied α orbital energies: [-0.8103796132449432, -0.08919398460404908, -0.11058531991239477, -0.15617896838969827, -0.007065830321835942] Occupied β orbital energies: [-0.7461849242121187, -0.07110052552555987, -0.0582581358088285, -0.02875060002704377] Time for fock matrix: 0.02 UHF energy: -75.652830423641 Time for UHF energy: 0.02 UMP2 correlation energy: -0.331004247343 UMP2 total energy: -75.983834670984 SCS-UMP2 total energy: -75.984247065677 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.24382907 -0.27353585 -0.02074397 8.50e-02 0.03 2 1.19843002 -0.31840843 0.00706085 7.55e-03 0.07 3 1.24060545 -0.32075535 0.00191778 1.72e-03 0.13 4 1.27138684 -0.32227211 0.00085254 3.27e-04 0.17 5 1.28685202 -0.32236589 0.00039387 8.99e-05 0.21 6 1.29261809 -0.32251360 0.00027780 3.58e-05 0.25 7 1.29646222 -0.32260317 0.00009646 1.71e-05 0.30 8 1.30116406 -0.32263126 0.00005876 5.72e-06 0.34 9 1.30434213 -0.32261466 -0.00000445 8.80e-07 0.38 10 1.30563480 -0.32259727 0.00000641 2.10e-07 0.43 11 1.30578016 -0.32260039 0.00000233 4.34e-08 0.55 12 1.30580597 -0.32260065 0.00000176 1.00e-08 0.61 13 1.30583232 -0.32260140 0.00000075 2.53e-09 0.65 14 1.30583901 -0.32260137 0.00000004 7.88e-10 0.76 15 1.30583692 -0.32260146 0.00000003 1.05e-10 0.82 16 1.30583494 -0.32260153 0.00000005 2.91e-11 0.88 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_HSV5wA/newwf.h5 ... Opening dump file /tmp/jl_HSV5wA/newwf.h5 for writing ... No dump file found - storing unity rotation for FCIDUMP-only calculation ... Dumping amplitudes ... |T1|²: 0.07090054 |T2|²: 0.23493440 Time for total: 0.89 UDCSD correlation energy: -0.322601525824 UDCSD total energy: -75.975431949466 SCS-UDCSD total energy: -75.993984444992 Time for CC: 0.89 Time for ground state CC: 0.91 ═══════════════════════════════════════════════════════════════ ============================================================ UDCSD (FCIDUMP-only): Restart run ============================================================ FCIDump: /home/pkgeval/.julia/packages/ElemCo/HTxfI/test/files/H2O.FCIDUMP Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Occupied α orbital energies: [-0.8103796132449432, -0.08919398460404908, -0.11058531991239477, -0.15617896838969827, -0.007065830321835942] Occupied β orbital energies: [-0.7461849242121187, -0.07110052552555987, -0.0582581358088285, -0.02875060002704377] Time for fock matrix: 0.00 UHF energy: -75.652830423641 Time for UHF energy: 0.00 UMP2 correlation energy: -0.331004247343 UMP2 total energy: -75.983834670984 SCS-UMP2 total energy: -75.984247065677 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file /tmp/jl_HSV5wA/newwf.h5 for reading ... Opening dump file /tmp/jl_HSV5wA/newwf.h5 for reading ... Fetching orbitals ... Read Rotation molecular orbitals from TREXIO file Opening dump file /tmp/jl_HSV5wA/newwf.h5 for reading ... Fetching orbital classes ... Opening dump file /tmp/jl_HSV5wA/newwf.h5 for reading ... Fetching orbital occupations ... Opening dump file /tmp/jl_HSV5wA/newwf.h5 for reading ... Fetching unrestricted amplitudes ... Restarting from amplitudes in dump file wf.h5 Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.30583436 -0.32260158 0.00000012 4.52e-12 0.05 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_HSV5wA/newwf.h5 ... Opening dump file /tmp/jl_HSV5wA/newwf.h5 for writing ... No dump file found - storing unity rotation for FCIDUMP-only calculation ... Dumping amplitudes ... |T1|²: 0.07089938 |T2|²: 0.23493498 Time for total: 0.05 UDCSD correlation energy: -0.322601578481 UDCSD total energy: -75.975432002122 SCS-UDCSD total energy: -75.993984520950 Time for CC: 0.05 Time for ground state CC: 0.06 ═══════════════════════════════════════════════════════════════ UDCSD (FCIDUMP-only) energy (first): -75.9754319494657 UDCSD (FCIDUMP-only) energy (restart): -75.97543200212195 Difference: 5.2656247362392605e-8 Geometry: bohr O 0.000000000 0.000000000 -0.130186067 H1 0.000000000 1.489124508 1.033245507 H2 0.000000000 -1.489124508 1.033245507 Basis: vdz ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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: 116 Number of fitting functions in jkfit after Cholesky: 116 Iter Energy DE Res Time 1 -75.71237233 -75.71237233 2.19e+00 0.00 DF-HF energy: -75.71237232713908 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... Generating integrals Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file 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: -76.00705216206462 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3042138239267422, -0.6876090762280587, -0.5835662099197999, -0.5030840114687176] Time for fock matrix: 0.00 HF energy: -76.007052162065 Time for HF energy: 0.00 MP2 correlation energy: -0.215073729607 MP2 total energy: -76.222125891672 SCS-MP2 total energy: -76.218573456916 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ CCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file wf.h5 for reading ... Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.05846426 -0.22202751 0.00020349 1.77e-02 0.01 2 1.06388705 -0.22768565 0.00046181 1.88e-03 0.02 3 1.07006024 -0.22857157 0.00013787 1.75e-04 0.03 4 1.07248739 -0.22868407 0.00003022 1.83e-05 0.05 5 1.07332737 -0.22870084 0.00001383 2.17e-06 0.06 6 1.07358636 -0.22870314 0.00000077 2.83e-07 0.07 7 1.07369534 -0.22870293 0.00000039 1.20e-08 0.08 8 1.07370791 -0.22870284 0.00000009 5.91e-10 0.10 9 1.07371055 -0.22870281 0.00000001 3.02e-11 0.11 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.01397567 |T2|²: 0.05973488 Time for total: 0.11 CCSD correlation energy: -0.228702807697 CCSD total energy: -76.235754969762 SCS-CCSD total energy: -76.287282665373 Time for CC: 0.11 Max off-diagonal in Fock α occ-occ: 0.06807644777004333 (thr=1.0e-6) Max off-diagonal in Fock α virt-virt: 0.04948160845496427 (thr=1.0e-6) Fock matrix not diagonal - performing pseudo-canonicalization for CCSD(T) CCSD[T] total energy: -76.239084181137 CCSD(T) correlation energy: -0.231987242756 CCSD(T) total energy: -76.239039404821 Time for (T): 0.02 Time for ground state CC: 0.13 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3042138239267422, -0.6876090762280587, -0.5835662099197999, -0.5030840114687176] Time for fock matrix: 0.00 HF energy: -76.007052162065 Time for HF energy: 0.00 MP2 correlation energy: -0.215073729607 MP2 total energy: -76.222125891672 SCS-MP2 total energy: -76.218573456916 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file wf.h5 for reading ... Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.05846426 -0.22202751 0.00020349 1.77e-02 0.01 2 1.06388705 -0.22768565 0.00046181 1.88e-03 0.02 3 1.07006024 -0.22857157 0.00013787 1.75e-04 0.03 4 1.07248739 -0.22868407 0.00003022 1.83e-05 0.04 5 1.07332737 -0.22870084 0.00001383 2.17e-06 0.06 6 1.07358636 -0.22870314 0.00000077 2.83e-07 0.07 7 1.07369534 -0.22870293 0.00000039 1.20e-08 0.08 8 1.07370791 -0.22870284 0.00000009 5.91e-10 0.09 9 1.07371055 -0.22870281 0.00000001 3.02e-11 0.11 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.01397567 |T2|²: 0.05973488 Time for total: 0.11 ΛCCSD correlation energy: -0.228702807697 ΛCCSD total energy: -76.235754969762 SCS-ΛCCSD total energy: -76.287282665373 Time for CC: 0.11 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛCCSD Lagrange multipliers ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Iter SqNorm Corr.Norm Res Time 1 1.07192905 0.07257044 6.94e-04 0.01 2 1.07104970 0.07235221 2.65e-05 0.02 3 1.07091446 0.07226639 2.26e-06 0.03 4 1.07081796 0.07224082 1.88e-07 0.04 5 1.07078729 0.07222673 2.59e-08 0.05 6 1.07076436 0.07222241 2.77e-09 0.06 7 1.07075657 0.07222072 3.04e-10 0.07 8 1.07075328 0.07222059 1.25e-11 0.08 Save singles Lagrange multipliers to file cc_multipliers_1 Save doubles Lagrange multipliers to file cc_multipliers_2 |LM1|²: 0.01335542 |LM2|²: 0.05739786 Time for ΛCC: 0.09 Max off-diagonal in Fock α occ-occ: 0.06807644777004333 (thr=1.0e-6) Max off-diagonal in Fock α virt-virt: 0.04948160845496427 (thr=1.0e-6) Fock matrix not diagonal - performing pseudo-canonicalization for ΛCCSD(T) ΛCCSD[T] total energy: -76.239014706588 ΛCCSD(T) correlation energy: -0.231939484308 ΛCCSD(T) total energy: -76.238991646372 Time for (T): 0.03 Time for ground state CC: 0.24 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Occupied α orbital energies: [-0.9633940361432733, -0.3344105565831038, -0.24874795352638113, -0.1485692409005043, 0.17597328377249433] Occupied β orbital energies: [-0.9105830591773872, -0.3114417879455268, -0.22914577459847293, -0.13341524664478577] Time for fock matrix: 0.00 UHF energy: -75.831078878292 Time for UHF energy: 0.00 UMP2 correlation energy: -0.236981923740 UMP2 total energy: -76.068060802032 SCS-UMP2 total energy: -76.061114043059 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file wf.h5 for reading ... Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.06922376 -0.23847885 -0.00022774 1.95e-02 0.04 2 1.07287202 -0.24464876 0.00074988 1.46e-03 0.08 3 1.07886866 -0.24524006 0.00012416 1.59e-04 0.12 4 1.08131252 -0.24531875 0.00003396 1.33e-05 0.16 5 1.08203909 -0.24532667 0.00001319 1.75e-06 0.21 6 1.08226043 -0.24532773 0.00000069 3.13e-07 0.25 7 1.08236222 -0.24532730 0.00000017 2.77e-08 0.29 8 1.08237704 -0.24532703 -0.00000017 2.84e-09 0.34 9 1.08238034 -0.24532699 0.00000003 2.60e-10 0.38 10 1.08237909 -0.24532699 0.00000004 1.83e-11 0.43 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.01742183 |T2|²: 0.06495726 Time for total: 0.43 UCCSD correlation energy: -0.245326988294 UCCSD total energy: -76.076405866586 SCS-UCCSD total energy: -76.129612791428 Time for CC: 0.43 Max off-diagonal in Fock α occ-occ: 0.07588150535340055 (thr=1.0e-6) Max off-diagonal in Fock α virt-virt: 0.07579956104386361 (thr=1.0e-6) Max off-diagonal in Fock β occ-occ: 0.10218059927623838 (thr=1.0e-6) Max off-diagonal in Fock β virt-virt: 0.07779331423469131 (thr=1.0e-6) Fock matrix not diagonal - performing pseudo-canonicalization for UCCSD(T) UCCSD[T] total energy: -76.080572572991 UCCSD(T) correlation energy: -0.249086486945 UCCSD(T) total energy: -76.080165365237 Time for (T): 0.10 Time for ground state CC: 0.54 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Occupied α orbital energies: [-0.9633940361432733, -0.3344105565831038, -0.24874795352638113, -0.1485692409005043, 0.17597328377249433] Occupied β orbital energies: [-0.9105830591773872, -0.3114417879455268, -0.22914577459847293, -0.13341524664478577] Time for fock matrix: 0.00 UHF energy: -75.831078878292 Time for UHF energy: 0.00 UMP2 correlation energy: -0.236981923740 UMP2 total energy: -76.068060802032 SCS-UMP2 total energy: -76.061114043059 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛUCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file wf.h5 for reading ... Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.06922376 -0.23847885 -0.00022774 1.95e-02 0.04 2 1.07287202 -0.24464876 0.00074988 1.46e-03 0.08 3 1.07886866 -0.24524006 0.00012416 1.59e-04 0.12 4 1.08131252 -0.24531875 0.00003396 1.33e-05 0.16 5 1.08203909 -0.24532667 0.00001319 1.75e-06 0.20 6 1.08226043 -0.24532773 0.00000069 3.13e-07 0.24 7 1.08236222 -0.24532730 0.00000017 2.77e-08 0.28 8 1.08237704 -0.24532703 -0.00000017 2.84e-09 0.33 9 1.08238034 -0.24532699 0.00000003 2.60e-10 0.38 10 1.08237909 -0.24532699 0.00000004 1.83e-11 0.42 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.01742183 |T2|²: 0.06495726 Time for total: 0.42 ΛUCCSD correlation energy: -0.245326988294 ΛUCCSD total energy: -76.076405866586 SCS-ΛUCCSD total energy: -76.129612791428 Time for CC: 0.42 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛUCCSD Lagrange multipliers ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Iter SqNorm Corr.Norm Res Time 1 1.07959108 0.07949758 1.46e-03 0.07 2 1.07703100 0.07927079 6.49e-05 0.11 3 1.07685516 0.07911350 5.54e-06 0.14 4 1.07667747 0.07906247 5.65e-07 0.17 5 1.07661728 0.07904229 7.89e-08 0.21 6 1.07658734 0.07903520 1.35e-08 0.25 7 1.07657653 0.07903266 1.81e-09 0.28 8 1.07657210 0.07903218 1.43e-10 0.32 9 1.07657124 0.07903204 1.00e-11 0.36 Save singles Lagrange multipliers to file cc_multipliers_1 Save doubles Lagrange multipliers to file cc_multipliers_2 |LM1|²: 0.01504380 |LM2|²: 0.06152744 Time for ΛCC: 0.40 Max off-diagonal in Fock α occ-occ: 0.07588150535340055 (thr=1.0e-6) Max off-diagonal in Fock α virt-virt: 0.07579956104386361 (thr=1.0e-6) Max off-diagonal in Fock β occ-occ: 0.10218059927623838 (thr=1.0e-6) Max off-diagonal in Fock β virt-virt: 0.07779331423469131 (thr=1.0e-6) Fock matrix not diagonal - performing pseudo-canonicalization for ΛUCCSD(T) ΛUCCSD[T] total energy: -76.080441000093 ΛUCCSD(T) correlation energy: -0.249015234605 ΛUCCSD(T) total energy: -76.080094112897 Time for (T): 0.15 Time for ground state CC: 0.99 ═══════════════════════════════════════════════════════════════ Test Summary: | Pass Total Time CC | 31 31 1m33.7s H2- Empty Subspace Test | 7 7 19.5s DF-HF Restart | 2 2 11.4s DF-UHF Restart (anion) | 2 2 5.3s DCSD Restart | 2 2 8.4s DCD Restart | 2 2 9.9s UDCSD Restart (anion) | 2 2 7.9s UDCD Restart (anion) | 2 2 7.8s FCIDUMP-only CCSD Restart | 2 2 3.8s FCIDUMP-only DCD Restart | 2 2 2.7s FCIDUMP-only UDCD Restart | 2 2 3.9s FCIDUMP-only UDCSD Restart | 2 2 3.9s Non-canonical (T) Test | 4 4 7.6s === Testing Full CI with RHF === ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ using Test using ElemCo @testset "Full CI - RHF Systems" begin println("\n=== Testing Full CI with RHF ===") # Reference energies (approximate, adjust based on actual calculations) epsilon = 1.e-6 E_FCI_test = -76.120273657749 omega1_test = 0.26700652210 omega2_test = 0.29442080996 @print_input 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"=>"6-31g", "jkfit"=>"vtz-jkfit", "mpfit"=>"vtz-mpfit") @dfhf energies = @fci @test haskey(energies, "FCI") E_fci = energies["FCI"] println("FCI Energy (H2O, RHF): $E_fci") @test abs(E_fci - E_FCI_test) < epsilon energies = @fci begin @set fci nstates=3 end @test abs(energies["FCI"] - E_FCI_test) < epsilon @test abs(energies["ω1"] - omega1_test) < epsilon @test abs(energies["ω2"] - omega2_test) < epsilon energies = @fci begin @set fci conv_tol=1.e-8 max_iter=100 @set fci compute_2rdm=true @set fci pspace_selection_method=:ciphi end @test abs(energies["FCI"] - E_FCI_test) < epsilon println("\n=== Full CI RHF Tests Passed ===\n") end ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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" => "6-31g", "jkfit" => "vtz-jkfit", "mpfit" => "vtz-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 13 Number of electrons: 10 Spin: 0 Number of orbitals: 13 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 -75.70610202 -75.70610202 1.18e+00 0.00 2 -75.96520415 -0.25910212 3.56e-02 0.00 3 -75.97907527 -0.01387113 1.57e-03 0.00 4 -75.97984004 -0.00076477 4.65e-04 0.01 5 -75.98000444 -0.00016439 1.15e-05 0.01 6 -75.98001769 -0.00001326 4.13e-07 0.01 7 -75.98001808 -0.00000039 3.58e-09 0.01 8 -75.98001809 -0.00000000 1.89e-10 0.01 9 -75.98001809 -0.00000000 2.90e-12 0.01 DF-HF energy: -75.98001808811502 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... Generating integrals Number of orbitals: 13 Number of electrons: 10 Spin: 0 Number of orbitals: 13 Occupied orbitals:[1, 2, 3, 4, 5] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Freezing 1 occupied orbitals Number of fitting functions in mpfit: 141 Number of fitting functions in mpfit after Cholesky: 141 norbs: 12 Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Reference energy: -75.98001808811505 ═══════════════════════════════════════════════════════════════ Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767868, -0.6860867784998655, -0.5552650827546985, -0.49956172054108267] Time for fock matrix: 0.01 HF energy: -75.980018088115 Time for HF energy: 0.01 Setting up FCI... FCI context setup complete. ================================================================================ FCI CALCULATION ================================================================================ Setting up P-space for enhanced initial guess P-space setup complete (1000 determinants) Starting Single-State Davidson FCI diagonalization System: 12 orbitals, (4, 4) electrons Determinant space: 245025 determinants Computing 1 electronic state Subspace settings: max_size=10, refresh_keep=3, max_refreshes=15 Iteration 1:E = -76.05339143752472 Hartree (R=4.88e-01) Residual norm: 0.48809380646847245 Iteration 2:E = -76.11640942002974 Hartree, ΔE = 0.06301798250501633 (E) (R=1.37e-01) Residual norm: 0.13730361987460907 Iteration 3:E = -76.12000564934634 Hartree, ΔE = 0.0035962293165994197 (E) (R=3.71e-02) Residual norm: 0.03712984658354811 Iteration 4:E = -76.12025616347202 Hartree, ΔE = 0.00025051412567478337 (E) (R=9.54e-03) Residual norm: 0.00953546706129641 Iteration 5:E = -76.12027207214307 Hartree, ΔE = 1.5908671052500267e-5 (E) (R=3.07e-03) Residual norm: 0.0030680860799932675 Iteration 6:E = -76.12027354513303 Hartree, ΔE = 1.4729899646681588e-6 (E) (R=7.70e-04) Residual norm: 0.0007697323578634113 Iteration 7:E = -76.12027364680955 Hartree, ΔE = 1.016765267536357e-7 (E) (R=2.36e-04) Residual norm: 0.0002360889242717651 Iteration 8:E = -76.12027365646847 Hartree, ΔE = 9.658918997956789e-9 (R=7.63e-05) Residual norm: 7.62784630903014e-5 Iteration 9:E = -76.12027365759478 Hartree, ΔE = 1.1263026067354076e-9 (R=2.76e-05) 🔄 Subspace refreshed: 10 vectors → 3 vectors Refresh 1/15 completed, continuing with 3 vectors Residual norm: 0.3559080228218418 Iteration 10:E = -76.12027365768786 Hartree, ΔE = 9.307754567089432e-11 (R=1.72e-05) Residual norm: 1.7188131816877606e-5 Iteration 11:E = -76.12027365774318 Hartree, ΔE = 5.53228574062814e-11 (R=5.41e-06) Residual norm: 5.4142058586765765e-6 Iteration 12:E = -76.12027365774877 Hartree, ΔE = 5.5848659030743875e-12 (R=1.24e-06) Residual norm: 1.2444672432274717e-6 Iteration 13:E = -76.12027365774904 Hartree, ΔE = 2.7355895326763857e-13 ✓ ✅ Single-State Davidson converged in 0 iterations! ================================================================================ FCI RESULTS ================================================================================ Ground state energy: -76.12027365774904 Hartree Electronic energy: -23.705070053238458 Hartree Computing 1-RDMs... 1-RDM trace: 8.000000000000012 (expected: 8) ✓ 1-RDM trace verified ================================================================================ Time for FCI: 14.36 FCI correlation energy: -0.140255569634 FCI total energy: -76.120273657749 Time for FCI: 14.37 ═══════════════════════════════════════════════════════════════ FCI Energy (H2O, RHF): -76.12027365774904 Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767868, -0.6860867784998655, -0.5552650827546985, -0.49956172054108267] Time for fock matrix: 0.00 HF energy: -75.980018088115 Time for HF energy: 0.00 Setting up FCI... FCI context setup complete. ================================================================================ FCI CALCULATION ================================================================================ Multi-state calculation: max_iter scaled to 100 (from 50) Setting up P-space for enhanced initial guess P-space setup complete (1000 determinants) Starting Multi-State Davidson FCI diagonalization System: 12 orbitals, (4, 4) electrons Determinant space: 245025 determinants Computing 3 electronic states Subspace settings: max_size=30, refresh_keep=10, max_refreshes=15 P-space enhanced initial guess for 3 states Supplementing with 3 additional diagonal-based vectors Supplemental guess 4: H_diag = -75.56919631085863 Hartree Supplemental guess 5: H_diag = -75.56919631085862 Hartree Supplemental guess 6: H_diag = -75.56692963852831 Hartree Iteration 1: State 1: E = -76.05339143752472 Hartree (R=4.88e-01) State 2: E = -75.77695872246117 Hartree (R=5.09e-01) State 3: E = -75.7507180995924 Hartree (R=5.07e-01) Added residual vector for state 1 (norm: 0.4880938064684723) Added residual vector for state 2 (norm: 0.5091499025722112) Added residual vector for state 3 (norm: 0.5069185824111472) Iteration 2: State 1: E = -76.11641959439157 Hartree, ΔE = 0.06302815686684937 (E) (R=1.37e-01) State 2: E = -75.84737240652791 Hartree, ΔE = 0.07041368406672888 (E) (R=1.58e-01) State 3: E = -75.82009458986067 Hartree, ΔE = 0.0693764902682652 (E) (R=1.57e-01) Added residual vector for state 1 (norm: 0.13727527385910382) Added residual vector for state 2 (norm: 0.15823017682060714) Added residual vector for state 3 (norm: 0.15714605477902166) Iteration 3: State 1: E = -76.12000733371823 Hartree, ΔE = 0.003587739326665229 (E) (R=3.71e-02) State 2: E = -75.85267267246381 Hartree, ΔE = 0.005300265935911597 (E) (R=5.15e-02) State 3: E = -75.82528307343657 Hartree, ΔE = 0.0051884835758855274 (E) (R=5.05e-02) Added residual vector for state 1 (norm: 0.037085014754780515) Added residual vector for state 2 (norm: 0.051510989182466896) Added residual vector for state 3 (norm: 0.05054016163771456) Iteration 4: State 1: E = -76.1202564047727 Hartree, ΔE = 0.0002490710544655883 (E) (R=9.52e-03) State 2: E = -75.85321609709536 Hartree, ΔE = 0.000543424631537448 (E) (R=1.56e-02) State 3: E = -75.8258036526439 Hartree, ΔE = 0.0005205792073361692 (E) (R=1.52e-02) Added residual vector for state 1 (norm: 0.009518424776515036) Added residual vector for state 2 (norm: 0.015562971132000707) Added residual vector for state 3 (norm: 0.015211018784392714) Iteration 5: State 1: E = -76.120272122697 Hartree, ΔE = 1.5717924295444163e-5 (E) (R=3.04e-03) State 2: E = -75.85326166132789 Hartree, ΔE = 4.556423253987418e-5 (E) (R=5.50e-03) State 3: E = -75.82584731357638 Hartree, ΔE = 4.3660932483646775e-5 (E) (R=5.48e-03) Added residual vector for state 1 (norm: 0.0030410568658447677) Added residual vector for state 2 (norm: 0.005501239251566879) Added residual vector for state 3 (norm: 0.005480451126600177) Iteration 6: State 1: E = -76.12027355450793 Hartree, ΔE = 1.4318109400335288e-6 (E) (R=7.51e-04) State 2: E = -75.85326666474748 Hartree, ΔE = 5.003419587978897e-6 (E) (R=1.52e-03) State 3: E = -75.82585235749181 Hartree, ΔE = 5.043915425773093e-6 (E) (R=1.55e-03) Added residual vector for state 1 (norm: 0.0007506758660345412) Added residual vector for state 2 (norm: 0.001522439031800468) Added residual vector for state 3 (norm: 0.0015520056704205515) Iteration 7: State 1: E = -76.12027364823533 Hartree, ΔE = 9.372738318802476e-8 (E) (R=2.25e-04) State 2: E = -75.85326709141461 Hartree, ΔE = 4.266671282948664e-7 (E) (R=4.83e-04) State 3: E = -75.82585280093532 Hartree, ΔE = 4.43443521902509e-7 (E) (R=5.03e-04) Added residual vector for state 1 (norm: 0.0002246099620125672) Added residual vector for state 2 (norm: 0.0004826994466617506) Added residual vector for state 3 (norm: 0.0005033985895072552) Iteration 8: State 1: E = -76.12027365667632 Hartree, ΔE = 8.440999010872474e-9 (R=6.96e-05) State 2: E = -75.8532671312929 Hartree, ΔE = 3.9878283786265456e-8 (E) (R=1.46e-04) State 3: E = -75.82585284358281 Hartree, ΔE = 4.2647481990343294e-8 (E) (R=1.48e-04) Added residual vector for state 1 (norm: 6.959486717157771e-5) Added residual vector for state 2 (norm: 0.00014564574919082832) Added residual vector for state 3 (norm: 0.00014832916452732427) Iteration 9: State 1: E = -76.12027365760994 Hartree, ΔE = 9.336176276519836e-10 (R=2.53e-05) State 2: E = -75.85326713518288 Hartree, ΔE = 3.8899905518974265e-9 (R=4.75e-05) State 3: E = -75.82585284738855 Hartree, ΔE = 3.80574505243203e-9 (R=4.55e-05) 🔄 Subspace refreshed: 30 vectors → 10 vectors Refresh 1/15 completed, continuing with 10 vectors Added residual vector for state 1 (norm: 0.27793755965156586) Added residual vector for state 2 (norm: 0.2510692073228026) Added residual vector for state 3 (norm: 0.2494065489904652) Iteration 10: State 1: E = -76.1202736576969 Hartree, ΔE = 8.696687814335746e-11 (R=1.49e-05) State 2: E = -75.8532671355006 Hartree, ΔE = 3.177120788677712e-10 (R=2.20e-05) State 3: E = -75.82585284764716 Hartree, ΔE = 2.5859847596620966e-10 (R=2.35e-05) Added residual vector for state 1 (norm: 1.4879293026457975e-5) Added residual vector for state 2 (norm: 2.195467089502898e-5) Added residual vector for state 3 (norm: 2.3474117989224628e-5) Iteration 11: State 1: E = -76.12027365774432 Hartree, ΔE = 4.7421622184629086e-11 (R=5.25e-06) State 2: E = -75.85326713562958 Hartree, ΔE = 1.289919282498886e-10 (R=9.69e-06) State 3: E = -75.82585284777377 Hartree, ΔE = 1.2661871551244985e-10 (R=9.15e-06) Added residual vector for state 1 (norm: 5.253918309248079e-6) Added residual vector for state 2 (norm: 9.691787549667906e-6) Added residual vector for state 3 (norm: 9.153391418062811e-6) Iteration 12: State 1: E = -76.12027365774873 Hartree, ΔE = 4.405364961712621e-12 (R=1.46e-06) State 2: E = -75.85326713564733 Hartree, ΔE = 1.7742252111929702e-11 (R=3.22e-06) State 3: E = -75.82585284778922 Hartree, ΔE = 1.545430450278218e-11 (R=3.26e-06) Added residual vector for state 1 (norm: 1.4612101629980571e-6) Added residual vector for state 2 (norm: 3.216838824333896e-6) Added residual vector for state 3 (norm: 3.2646018675779557e-6) Iteration 13: State 1: E = -76.12027365774905 Hartree, ΔE = 3.232969447708456e-13 ✓ State 2: E = -75.85326713564916 Hartree, ΔE = 1.8332002582610585e-12 ✓ State 3: E = -75.82585284779108 Hartree, ΔE = 1.858069254012662e-12 ✓ ✅ Multi-State Davidson converged for all 3 states in 0 iterations! Final State 1: E = -76.12027365774905 Hartree Final State 2: E = -75.85326713564916 Hartree Final State 3: E = -75.82585284779108 Hartree ================================================================================ FCI RESULTS ================================================================================ Ground state energy: -76.12027365774905 Hartree Electronic energy: -23.705070053238472 Hartree Computing 1-RDMs... 1-RDM trace: 7.999999999999975 (expected: 8) ✓ 1-RDM trace verified ================================================================================ Time for FCI: 41.33 FCI correlation energy: -0.140255569634 FCI total energy: -76.120273657749 Time for FCI: 41.34 ═══════════════════════════════════════════════════════════════ Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767868, -0.6860867784998655, -0.5552650827546985, -0.49956172054108267] Time for fock matrix: 0.00 HF energy: -75.980018088115 Time for HF energy: 0.00 Setting up FCI... FCI context setup complete. ================================================================================ FCI CALCULATION ================================================================================ Setting up P-space for enhanced initial guess Using CIPHI for P-space selection Target size: 1000 CIPHI ε₁: 0.001 CIPHI selected 800 determinants CIPHI energy: -76.1165516756824 Hartree P-space setup complete (800 determinants) Starting Single-State Davidson FCI diagonalization System: 12 orbitals, (4, 4) electrons Determinant space: 245025 determinants Computing 1 electronic state Subspace settings: max_size=10, refresh_keep=3, max_refreshes=15 Iteration 1:E = -76.11655167568239 Hartree (R=1.44e-01) Residual norm: 0.14359099023409838 Iteration 2:E = -76.12001345303256 Hartree, ΔE = 0.0034617773501679494 (E) (R=3.63e-02) Residual norm: 0.03629437574701259 Iteration 3:E = -76.12026157691186 Hartree, ΔE = 0.00024812387929884494 (E) (R=8.32e-03) Residual norm: 0.008315648878756956 Iteration 4:E = -76.12027273091556 Hartree, ΔE = 1.1154003690450054e-5 (E) (R=2.07e-03) Residual norm: 0.002073191124771603 Iteration 5:E = -76.12027355230995 Hartree, ΔE = 8.213944084900504e-7 (E) (R=6.84e-04) Residual norm: 0.0006840281911538431 Iteration 6:E = -76.12027364745919 Hartree, ΔE = 9.514921828213119e-8 (E) (R=2.13e-04) Residual norm: 0.0002133249528775963 Iteration 7:E = -76.12027365635495 Hartree, ΔE = 8.895774783468369e-9 (R=7.83e-05) Residual norm: 7.827460257381133e-5 Iteration 8:E = -76.1202736576256 Hartree, ΔE = 1.270649363505072e-9 (R=2.58e-05) Residual norm: 2.5755469885222596e-5 Iteration 9:E = -76.1202736577365 Hartree, ΔE = 1.1090151019743644e-10 (R=7.63e-06) 🔄 Subspace refreshed: 10 vectors → 3 vectors Refresh 1/15 completed, continuing with 3 vectors Residual norm: 0.07496195336203726 Iteration 10:E = -76.12027365774235 Hartree, ΔE = 5.837108574269223e-12 (R=5.53e-06) Residual norm: 5.531874198616506e-6 Iteration 11:E = -76.12027365774856 Hartree, ΔE = 6.220801651579677e-12 (R=1.47e-06) Residual norm: 1.474016708757074e-6 Iteration 12:E = -76.12027365774898 Hartree, ΔE = 4.156675004196586e-13 ✓ ✅ Single-State Davidson converged in 0 iterations! ================================================================================ FCI RESULTS ================================================================================ Ground state energy: -76.12027365774898 Hartree Electronic energy: -23.7050700532384 Hartree Computing 1-RDMs... 1-RDM trace: 7.9999999999998 (expected: 8) ✓ 1-RDM trace verified Computing 2-RDM... Energy from 2-RDM: -76.12027365774841 Hartree FCI energy: -76.12027365774898 Hartree Difference: 5.684341886080801e-13 Hartree ✓ 2-RDM energy verified ================================================================================ Time for FCI: 11.73 FCI correlation energy: -0.140255569634 FCI total energy: -76.120273657749 Time for FCI: 11.74 ═══════════════════════════════════════════════════════════════ === Full CI RHF Tests Passed === === Testing Full CI with UHF === 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" => "6-31g", "jkfit" => "vtz-jkfit", "mpfit" => "vtz-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-UHF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 13 Number of electrons: 11 Spin: 1 Number of orbitals: 13 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β 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 -75.36822506 -75.36822506 1.44e+00 0.00 2 -75.71779723 -0.34957218 4.01e-01 0.00 3 -75.78741230 -0.06961506 1.87e-02 0.01 4 -75.79692545 -0.00951315 2.04e-03 0.01 5 -75.79766157 -0.00073612 2.07e-04 0.01 6 -75.79777325 -0.00011169 2.32e-05 0.01 7 -75.79779056 -0.00001730 1.74e-06 0.01 8 -75.79779178 -0.00000122 1.23e-07 0.02 9 -75.79779187 -0.00000009 5.26e-09 0.02 10 -75.79779187 -0.00000000 3.07e-10 0.02 11 -75.79779187 -0.00000000 1.86e-11 0.03 DF-UHF energy: -75.79779187177577 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... Generating integrals Number of orbitals: 13 Number of electrons: 11 Spin: 1 Number of orbitals: 13 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β orbitals:[1, 2, 3, 4, 5] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Freezing 1 occupied orbitals norbs: 12 Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Reference energy: -75.7977918717758 ═══════════════════════════════════════════════════════════════ Number of orbitals: 12 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Occupied α orbital energies: [-1.0171217094535825, -0.3432582545058022, -0.2566018616174687, -0.173114715066498, 0.17022764581756827] Occupied β orbital energies: [-0.9681776462987124, -0.3348586777694648, -0.22077775652437243, -0.1569924109684946] Time for fock matrix: 0.00 UHF energy: -75.797791871776 Time for UHF energy: 0.00 Setting up FCI... FCI context setup complete. ================================================================================ FCI CALCULATION ================================================================================ Setting up P-space for enhanced initial guess P-space setup complete (1000 determinants) Starting Single-State Davidson FCI diagonalization System: 12 orbitals, (5, 4) electrons Determinant space: 392040 determinants Computing 1 electronic state Subspace settings: max_size=10, refresh_keep=3, max_refreshes=15 Iteration 1:E = -75.87157125125941 Hartree (R=4.95e-01) Residual norm: 0.49478800107032295 Iteration 2:E = -75.93680337116561 Hartree, ΔE = 0.06523211990619515 (E) (R=1.41e-01) Residual norm: 0.14118876160040042 Iteration 3:E = -75.940704517486 Hartree, ΔE = 0.0039011463203877383 (E) (R=3.85e-02) Residual norm: 0.03851424898675401 Iteration 4:E = -75.94098510386345 Hartree, ΔE = 0.0002805863774639761 (E) (R=1.02e-02) Residual norm: 0.010215975660720208 Iteration 5:E = -75.94100467476679 Hartree, ΔE = 1.957090332638245e-5 (E) (R=3.41e-03) Residual norm: 0.003409161015789849 Iteration 6:E = -75.9410066821521 Hartree, ΔE = 2.0073853228552707e-6 (E) (R=9.23e-04) Residual norm: 0.0009234561803920039 Iteration 7:E = -75.94100684932073 Hartree, ΔE = 1.671686149506968e-7 (E) (R=2.88e-04) Residual norm: 0.0002881637663919445 Iteration 8:E = -75.94100686540725 Hartree, ΔE = 1.6086524112779443e-8 (E) (R=9.64e-05) Residual norm: 9.63787448223217e-5 Iteration 9:E = -75.94100686729661 Hartree, ΔE = 1.889354450668179e-9 (R=3.18e-05) 🔄 Subspace refreshed: 10 vectors → 3 vectors Refresh 1/15 completed, continuing with 3 vectors Residual norm: 0.3240853372625353 Iteration 10:E = -75.9410068674103 Hartree, ΔE = 1.1368328500793723e-10 (R=2.15e-05) Residual norm: 2.1462374849887227e-5 Iteration 11:E = -75.94100686750687 Hartree, ΔE = 9.658052135819162e-11 (R=7.26e-06) Residual norm: 7.262387702850148e-6 Iteration 12:E = -75.94100686751835 Hartree, ΔE = 1.148592332356202e-11 (R=2.05e-06) Residual norm: 2.051780152597775e-6 Iteration 13:E = -75.94100686751909 Hartree, ΔE = 7.354117315117037e-13 ✓ ✅ Single-State Davidson converged in 0 iterations! ================================================================================ FCI RESULTS ================================================================================ Ground state energy: -75.94100686751909 Hartree Electronic energy: -23.525869268181545 Hartree Computing 1-RDMs... 1-RDM trace: 8.999999999999977 (expected: 9) ✓ 1-RDM trace verified ================================================================================ Time for FCI: 38.53 FCI correlation energy: -0.143214995743 FCI total energy: -75.941006867519 Time for FCI: 38.54 ═══════════════════════════════════════════════════════════════ FCI Energy (H2O anion, UHF): -75.94100686751909 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" => "6-31g", "jkfit" => "vtz-jkfit", "mpfit" => "vtz-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-UHF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 13 Number of electrons: 9 Spin: 1 Number of orbitals: 13 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 -75.21236928 -75.21236928 3.63e+00 0.00 2 -75.55107852 -0.33870925 1.41e-01 0.00 3 -75.57853412 -0.02745559 2.58e-02 0.00 4 -75.58228487 -0.00375075 5.23e-04 0.01 5 -75.58246146 -0.00017660 9.49e-05 0.01 6 -75.58251245 -0.00005099 8.53e-06 0.01 7 -75.58251688 -0.00000443 3.01e-07 0.01 8 -75.58251701 -0.00000013 1.28e-08 0.01 9 -75.58251702 -0.00000001 8.37e-11 0.01 DF-UHF energy: -75.58251702055527 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... Generating integrals Number of orbitals: 13 Number of electrons: 9 Spin: 1 Number of orbitals: 13 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Freezing 1 occupied orbitals norbs: 12 Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Reference energy: -75.5825170205553 ═══════════════════════════════════════════════════════════════ Number of orbitals: 12 Occupied α orbitals:[1, 2, 3, 4] Occupied β orbitals:[1, 2, 3] Occupied α orbital energies: [-1.9050601560162437, -1.1958977894278575, -1.122960342720161, -1.0802544983402866] Occupied β orbital energies: [-1.7419970644042453, -1.151910432460467, -1.018439180743344] Time for fock matrix: 0.00 UHF energy: -75.582517020555 Time for UHF energy: 0.00 Setting up FCI... FCI context setup complete. ================================================================================ FCI CALCULATION ================================================================================ Setting up P-space for enhanced initial guess P-space setup complete (1000 determinants) Starting Single-State Davidson FCI diagonalization System: 12 orbitals, (4, 3) electrons Determinant space: 108900 determinants Computing 1 electronic state Subspace settings: max_size=10, refresh_keep=3, max_refreshes=15 Iteration 1:E = -75.65251384684436 Hartree (R=3.72e-01) Residual norm: 0.37248343249551846 Iteration 2:E = -75.68716807511646 Hartree, ΔE = 0.03465422827211029 (E) (R=8.50e-02) Residual norm: 0.08495646010556297 Iteration 3:E = -75.68855027751647 Hartree, ΔE = 0.0013822024000091915 (E) (R=2.04e-02) Residual norm: 0.020402024707592316 Iteration 4:E = -75.68862619921686 Hartree, ΔE = 7.592170037185042e-5 (E) (R=5.46e-03) Residual norm: 0.005462898875218773 Iteration 5:E = -75.68863144924006 Hartree, ΔE = 5.2500232214924836e-6 (E) (R=1.58e-03) Residual norm: 0.0015761662567521275 Iteration 6:E = -75.68863191737061 Hartree, ΔE = 4.68130540554057e-7 (E) (R=4.79e-04) Residual norm: 0.00047922541167122603 Iteration 7:E = -75.68863195802837 Hartree, ΔE = 4.0657763378249e-8 (E) (R=1.43e-04) Residual norm: 0.0001426016134375814 Iteration 8:E = -75.68863196152526 Hartree, ΔE = 3.496882783338151e-9 (R=4.15e-05) Residual norm: 4.153102975901479e-5 Iteration 9:E = -75.68863196180894 Hartree, ΔE = 2.836806345385412e-10 (R=1.12e-05) 🔄 Subspace refreshed: 10 vectors → 3 vectors Refresh 1/15 completed, continuing with 3 vectors Residual norm: 0.2859477108637157 Iteration 10:E = -75.68863196182375 Hartree, ΔE = 1.4800605185882887e-11 (R=6.86e-06) Residual norm: 6.862154798027156e-6 Iteration 11:E = -75.68863196183209 Hartree, ΔE = 8.345324431502377e-12 (R=1.70e-06) Residual norm: 1.6997207297085953e-6 Iteration 12:E = -75.68863196183261 Hartree, ΔE = 5.293543381412746e-13 ✓ ✅ Single-State Davidson converged in 0 iterations! ================================================================================ FCI RESULTS ================================================================================ Ground state energy: -75.68863196183261 Hartree Electronic energy: -23.273393177141408 Hartree Computing 1-RDMs... 1-RDM trace: 7.000000000000057 (expected: 7) ✓ 1-RDM trace verified ================================================================================ Time for FCI: 14.20 FCI correlation energy: -0.106114941277 FCI total energy: -75.688631961833 Time for FCI: 14.20 ═══════════════════════════════════════════════════════════════ FCI Energy (H2O cation, UHF): -75.68863196183261 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" => "6-31g", "jkfit" => "vtz-jkfit", "mpfit" => "vtz-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-UHF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 13 Number of electrons: 10 Spin: 2 Number of orbitals: 13 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 -75.47135059 -75.47135059 1.11e+00 0.00 2 -75.71536540 -0.24401481 4.59e-02 0.00 3 -75.73988346 -0.02451805 2.99e-03 0.00 4 -75.74152025 -0.00163679 9.36e-05 0.00 5 -75.74156568 -0.00004544 4.00e-05 0.01 6 -75.74157797 -0.00001229 2.94e-06 0.01 7 -75.74157976 -0.00000179 3.19e-07 0.01 8 -75.74157995 -0.00000018 3.56e-08 0.01 9 -75.74157996 -0.00000002 1.03e-09 0.01 10 -75.74157997 -0.00000000 2.74e-11 0.01 DF-UHF energy: -75.74157996506105 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... Generating integrals Number of orbitals: 13 Number of electrons: 10 Spin: 2 Number of orbitals: 13 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β orbitals:[1, 2, 3, 4] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Freezing 1 occupied orbitals norbs: 12 Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Reference energy: -75.74157996506105 ═══════════════════════════════════════════════════════════════ Number of orbitals: 12 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3] Occupied α orbital energies: [-1.5631640259808859, -0.8338403027053967, -0.7729705526814586, -0.7576029439663627, -0.16809816811860018] Occupied β orbital energies: [-1.3554010176984757, -0.7798324228289633, -0.6701489991967978] Time for fock matrix: 0.00 UHF energy: -75.741579965061 Time for UHF energy: 0.00 Setting up FCI... FCI context setup complete. ================================================================================ FCI CALCULATION ================================================================================ Setting up P-space for enhanced initial guess P-space setup complete (1000 determinants) Starting Single-State Davidson FCI diagonalization System: 12 orbitals, (5, 3) electrons Determinant space: 174240 determinants Computing 1 electronic state Subspace settings: max_size=10, refresh_keep=3, max_refreshes=15 Iteration 1:E = -75.79454329931343 Hartree (R=4.58e-01) Residual norm: 0.45821822612392415 Iteration 2:E = -75.850194881319 Hartree, ΔE = 0.05565158200555942 (E) (R=1.19e-01) Residual norm: 0.11923670843082912 Iteration 3:E = -75.85312985167673 Hartree, ΔE = 0.002934970357735267 (E) (R=2.76e-02) Residual norm: 0.027555472364362427 Iteration 4:E = -75.85327388544482 Hartree, ΔE = 0.00014403376810179225 (E) (R=7.19e-03) Residual norm: 0.007191024158213595 Iteration 5:E = -75.85328298446038 Hartree, ΔE = 9.099015557012535e-6 (E) (R=1.88e-03) Residual norm: 0.001876386824645249 Iteration 6:E = -75.85328359365946 Hartree, ΔE = 6.09199076961886e-7 (E) (R=5.26e-04) Residual norm: 0.0005260454999591617 Iteration 7:E = -75.85328364374926 Hartree, ΔE = 5.008979897525023e-8 (E) (R=1.40e-04) Residual norm: 0.0001400898857534622 Iteration 8:E = -75.85328364755331 Hartree, ΔE = 3.804050408007242e-9 (R=4.03e-05) Residual norm: 4.032615777545556e-5 Iteration 9:E = -75.85328364784982 Hartree, ΔE = 2.965023782053322e-10 (R=1.12e-05) 🔄 Subspace refreshed: 10 vectors → 3 vectors Refresh 1/15 completed, continuing with 3 vectors Residual norm: 0.3274175948098769 Iteration 10:E = -75.8532836478623 Hartree, ΔE = 1.2491341294662561e-11 (R=7.75e-06) Residual norm: 7.754795779278716e-6 Iteration 11:E = -75.85328364787324 Hartree, ΔE = 1.0931699989669141e-11 (R=2.10e-06) Residual norm: 2.0969763340627278e-6 Iteration 12:E = -75.85328364787411 Hartree, ΔE = 8.739675649849232e-13 ✓ ✅ Single-State Davidson converged in 0 iterations! ================================================================================ FCI RESULTS ================================================================================ Ground state energy: -75.85328364787411 Hartree Electronic energy: -23.438110303466097 Hartree Computing 1-RDMs... 1-RDM trace: 8.00000000000008 (expected: 8) ✓ 1-RDM trace verified ================================================================================ Time for FCI: 17.48 FCI correlation energy: -0.111703682813 FCI total energy: -75.853283647874 Time for FCI: 17.48 ═══════════════════════════════════════════════════════════════ FCI Energy (H2O triplet, UHF): -75.85328364787411 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" => "6-31g", "jkfit" => "vtz-jkfit", "mpfit" => "vtz-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-UHF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 13 Number of electrons: 11 Spin: 1 Number of orbitals: 13 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β 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 -75.36822506 -75.36822506 1.44e+00 0.00 2 -75.71779723 -0.34957218 4.01e-01 0.00 3 -75.78741230 -0.06961506 1.87e-02 0.01 4 -75.79692545 -0.00951315 2.04e-03 0.01 5 -75.79766157 -0.00073612 2.07e-04 0.01 6 -75.79777325 -0.00011169 2.32e-05 0.01 7 -75.79779056 -0.00001730 1.74e-06 0.01 8 -75.79779178 -0.00000122 1.23e-07 0.02 9 -75.79779187 -0.00000009 5.26e-09 0.02 10 -75.79779187 -0.00000000 3.07e-10 0.02 11 -75.79779187 -0.00000000 1.86e-11 0.03 DF-UHF energy: -75.79779187177577 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... Generating integrals Number of orbitals: 13 Number of electrons: 11 Spin: 1 Number of orbitals: 13 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β orbitals:[1, 2, 3, 4, 5] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Freezing 1 occupied orbitals norbs: 12 Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Reference energy: -75.7977918717758 ═══════════════════════════════════════════════════════════════ Number of orbitals: 12 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Occupied α orbital energies: [-1.0171217094535825, -0.3432582545058022, -0.2566018616174687, -0.173114715066498, 0.17022764581756827] Occupied β orbital energies: [-0.9681776462987124, -0.3348586777694648, -0.22077775652437243, -0.1569924109684946] Time for fock matrix: 0.00 UHF energy: -75.797791871776 Time for UHF energy: 0.00 Setting up FCI... FCI context setup complete. ================================================================================ FCI CALCULATION ================================================================================ Multi-state calculation: max_iter scaled to 75 (from 50) Setting up P-space for enhanced initial guess P-space setup complete (1000 determinants) Starting Multi-State Davidson FCI diagonalization System: 12 orbitals, (5, 4) electrons Determinant space: 392040 determinants Computing 2 electronic states Subspace settings: max_size=20, refresh_keep=6, max_refreshes=15 P-space enhanced initial guess for 2 states Supplementing with 2 additional diagonal-based vectors Supplemental guess 3: H_diag = -75.47981471797584 Hartree Supplemental guess 4: H_diag = -75.46854896196199 Hartree Iteration 1: State 1: E = -75.87157125125941 Hartree (R=4.95e-01) State 2: E = -75.75923110783583 Hartree (R=5.64e-01) Added residual vector for state 1 (norm: 0.49478800107032295) Added residual vector for state 2 (norm: 0.5642393825529134) Iteration 2: State 1: E = -75.93680337116561 Hartree, ΔE = 0.0652321199061916 (E) (R=1.41e-01) State 2: E = -75.8443986878247 Hartree, ΔE = 0.08516757998885893 (E) (R=1.79e-01) Added residual vector for state 1 (norm: 0.14118876160040103) Added residual vector for state 2 (norm: 0.17871414368350633) Iteration 3: State 1: E = -75.940704517486 Hartree, ΔE = 0.0039011463203948438 (E) (R=3.85e-02) State 2: E = -75.85087842036742 Hartree, ΔE = 0.006479732542732819 (E) (R=4.82e-02) Added residual vector for state 1 (norm: 0.0385142489867539) Added residual vector for state 2 (norm: 0.048200610847961525) Iteration 4: State 1: E = -75.94098510386345 Hartree, ΔE = 0.00028058637746042336 (E) (R=1.02e-02) State 2: E = -75.851348794087 Hartree, ΔE = 0.00047037371957969754 (E) (R=1.28e-02) Added residual vector for state 1 (norm: 0.010215975660719356) Added residual vector for state 2 (norm: 0.012792434698229146) Iteration 5: State 1: E = -75.9410046747668 Hartree, ΔE = 1.957090333704059e-5 (E) (R=3.41e-03) State 2: E = -75.85138387477399 Hartree, ΔE = 3.508068698110378e-5 (E) (R=4.83e-03) Added residual vector for state 1 (norm: 0.0034091610157905012) Added residual vector for state 2 (norm: 0.004826106115965862) Iteration 6: State 1: E = -75.9410066821521 Hartree, ΔE = 2.0073853121971297e-6 (E) (R=9.23e-04) State 2: E = -75.85138839767924 Hartree, ΔE = 4.522905250325948e-6 (E) (R=1.66e-03) Added residual vector for state 1 (norm: 0.0009234561803929984) Added residual vector for state 2 (norm: 0.0016593740615548482) Iteration 7: State 1: E = -75.94100684932073 Hartree, ΔE = 1.6716861850341047e-7 (E) (R=2.88e-04) State 2: E = -75.85138899524864 Hartree, ΔE = 5.97569396632025e-7 (E) (R=6.35e-04) Added residual vector for state 1 (norm: 0.00028816376639209077) Added residual vector for state 2 (norm: 0.0006350478183160164) Iteration 8: State 1: E = -75.94100686540726 Hartree, ΔE = 1.60865312182068e-8 (E) (R=9.64e-05) State 2: E = -75.8513890714318 Hartree, ΔE = 7.61831593365514e-8 (E) (R=2.11e-04) Added residual vector for state 1 (norm: 9.637874482244868e-5) Added residual vector for state 2 (norm: 0.00021071764475049547) Iteration 9: State 1: E = -75.94100686729661 Hartree, ΔE = 1.8893473452408216e-9 (R=3.18e-05) State 2: E = -75.85138907977647 Hartree, ΔE = 8.344674284899156e-9 (R=6.84e-05) 🔄 Subspace refreshed: 20 vectors → 6 vectors Refresh 1/15 completed, continuing with 6 vectors Added residual vector for state 1 (norm: 0.11231879176426651) Added residual vector for state 2 (norm: 0.16699642623261435) Iteration 10: State 1: E = -75.94100686743879 Hartree, ΔE = 1.4218315413927485e-10 (R=1.76e-05) State 2: E = -75.85138908010438 Hartree, ΔE = 3.2791902526696504e-10 (R=4.92e-05) Added residual vector for state 1 (norm: 1.76054805385327e-5) Added residual vector for state 2 (norm: 4.922058183965256e-5) Iteration 11: State 1: E = -75.94100686750986 Hartree, ΔE = 7.107203714440402e-11 (R=6.51e-06) State 2: E = -75.85138908065373 Hartree, ΔE = 5.493490107255639e-10 (R=2.13e-05) Added residual vector for state 1 (norm: 6.505006734739463e-6) Added residual vector for state 2 (norm: 2.1290664712077886e-5) Iteration 12: State 1: E = -75.94100686751841 Hartree, ΔE = 8.554934538551606e-12 (R=2.00e-06) State 2: E = -75.85138908078154 Hartree, ΔE = 1.2781242730852682e-10 (R=8.07e-06) Added residual vector for state 1 (norm: 2.0021758193423857e-6) Added residual vector for state 2 (norm: 8.071950107598724e-6) Iteration 13: State 1: E = -75.94100686751909 Hartree, ΔE = 6.821210263296962e-13 ✓ State 2: E = -75.85138908079325 Hartree, ΔE = 1.170263885796885e-11 (R=2.46e-06) Added residual vector for state 2 (norm: 2.456210219440844e-6) Iteration 14: State 1: E = -75.94100686751912 Hartree, ΔE = 1.4210854715202004e-14 ✓ State 2: E = -75.85138908079463 Hartree, ΔE = 1.3855583347321954e-12 ✓ ✅ Multi-State Davidson converged for all 2 states in 0 iterations! Final State 1: E = -75.94100686751912 Hartree Final State 2: E = -75.85138908079463 Hartree ================================================================================ FCI RESULTS ================================================================================ Ground state energy: -75.94100686751912 Hartree Electronic energy: -23.525869268181573 Hartree Computing 1-RDMs... 1-RDM trace: 9.000000000000144 (expected: 9) ✓ 1-RDM trace verified ================================================================================ Time for FCI: 76.10 FCI correlation energy: -0.143214995743 FCI total energy: -75.941006867519 Time for FCI: 76.11 ═══════════════════════════════════════════════════════════════ FCI Multi-root energies (UHF): -75.94100686751912 === Full CI UHF Tests Passed === Test Summary: | Pass Total Time FCI | 12 12 6m48.3s Full CI - RHF Systems | 6 6 4m10.6s Full CI - UHF Systems | 6 6 2m37.1s === Testing CIPHI with RHF === ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ using Test using ElemCo @testset "CIPHI - RHF Systems" begin println("\n=== Testing CIPHI with RHF ===") epsilon = 1.e-6 E_CIPHI_test = -76.119498255053 E_CIPHI_PT2_test = -76.120246986514 E_CIPHI_tight_test = -76.120270157954 E_CIPHI_loose_test = -76.116551675682 E_CIPHI_ms_test = -76.11876589520229 omega1_test = 0.26760856065699556 omega2_test = 0.2949840583669783 @print_input 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"=>"6-31g", "jkfit"=>"vtz-jkfit", "mpfit"=>"vtz-mpfit") @dfhf energies = @ciphi @test haskey(energies, "CIPHI") E_ciphi = energies["CIPHI"] println("CIPHI Energy (H2O, RHF): $E_ciphi") @test abs(E_ciphi - E_CIPHI_test) < epsilon @test abs(E_ciphi + energies["CIPHI-correction"] - E_CIPHI_PT2_test) < epsilon energies = @ciphi begin ciphi(epsilon=1.e-5) end E_ciphi_tight = energies["CIPHI"] println("CIPHI Energy (tight selection, ε=1e-5): $E_ciphi_tight") @test abs(E_ciphi_tight - E_CIPHI_tight_test) < epsilon energies = @ciphi begin ciphi(epsilon=1.e-3) end E_ciphi_loose = energies["CIPHI"] println("CIPHI Energy (loose selection, ε=1e-3): $E_ciphi_loose") @test abs(E_ciphi_loose - E_CIPHI_loose_test) < epsilon energies = @ciphi begin @set ciphi epsilon=5.e-4 nstates=3 end println("CIPHI Multi-root energies: ", energies["CIPHI"], ", ", energies["ω1"], ", ", energies["ω2"]) @test abs(energies["CIPHI"] - E_CIPHI_ms_test) < epsilon @test abs(energies["ω1"] - omega1_test) < epsilon @test abs(energies["ω2"] - omega2_test) < epsilon println("\n=== CIPHI RHF Tests Passed ===\n") end ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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" => "6-31g", "jkfit" => "vtz-jkfit", "mpfit" => "vtz-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 13 Number of electrons: 10 Spin: 0 Number of orbitals: 13 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 -75.70610202 -75.70610202 1.18e+00 0.00 2 -75.96520415 -0.25910212 3.56e-02 0.00 3 -75.97907527 -0.01387113 1.57e-03 0.00 4 -75.97984004 -0.00076477 4.65e-04 0.00 5 -75.98000444 -0.00016439 1.15e-05 0.00 6 -75.98001769 -0.00001326 4.13e-07 0.01 7 -75.98001808 -0.00000039 3.58e-09 0.01 8 -75.98001809 -0.00000000 1.89e-10 0.01 9 -75.98001809 -0.00000000 2.90e-12 0.01 DF-HF energy: -75.98001808811502 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... Generating integrals Number of orbitals: 13 Number of electrons: 10 Spin: 0 Number of orbitals: 13 Occupied orbitals:[1, 2, 3, 4, 5] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Freezing 1 occupied orbitals Number of fitting functions in mpfit: 141 Number of fitting functions in mpfit after Cholesky: 141 norbs: 12 Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Reference energy: -75.98001808811505 ═══════════════════════════════════════════════════════════════ Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767868, -0.6860867784998655, -0.5552650827546985, -0.49956172054108267] Time for fock matrix: 0.00 HF energy: -75.980018088115 Time for HF energy: 0.00 Setting up CIPHI (lightweight context)... ====================================================================== CIPHI - Selected CI via Perturbation, Heat-Bath and Iterations ====================================================================== Target selection: 1000000 Selection threshold (ε): 0.0003 PT2 threshold (εₚₜ₂): 1.0e-6 Number of states (nstates): 1 ====================================================================== Setup - Pre-computing double excitation matrix elements Computing and sorting |H(rs ← pq)| for all orbital pairs... Stored 66 (p,q) pairs with 762 total (r,s) triplets Maximum |H_doub|: 0.19752314593682183 Initialization (HF Reference) Starting from HF reference determinant HF reference energy: -75.98001808811503 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1 determinants Energy: -75.98001808811503 Hartree ΔE: 75.98001808811503 Generated 384 candidate determinants |T₂|²(PT2) = 0.073027243460759 PT2 correction: -0.1758474506107972 ± 0.0 Hartree Selected 374 new determinants CIPHI Iteration 2: Current space size: 375 determinants Energy: -76.11201892533767 Hartree ΔE: 0.132000837222634 Generated 12312 candidate determinants |T₂|²(PT2) = 0.0023322502369624394 PT2 correction: -0.008929854050456805 ± 0.0 Hartree Selected 2540 new determinants CIPHI Iteration 3: Current space size: 2915 determinants Energy: -76.1194051358517 Hartree ΔE: 0.00738621051402788 Generated 18754 candidate determinants |T₂|²(PT2) = 0.00015390528587511088 PT2 correction: -0.0025773988215541323 ± -0.0017322809926904287 Hartree Selected 202 new determinants CIPHI Iteration 4: Current space size: 3117 determinants Energy: -76.11949230035565 Hartree ΔE: 8.716450395240827e-5 Generated 1873 candidate determinants |T₂|²(PT2) = 2.4056525385132912e-5 PT2 correction: -0.1405694443482087 ± -0.14044042779357205 Hartree Selected 16 new determinants CIPHI Iteration 5: Current space size: 3133 determinants Energy: -76.11949825503099 Hartree ΔE: 5.954675344810312e-6 Generated 178 candidate determinants |T₂|²(PT2) = 2.1709070883652518e-6 PT2 correction: -0.16762626232889508 ± -0.16761398176313358 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 6: Current space size: 3133 determinants Energy: -76.11949825505327 Hartree ΔE: 2.2282620193436742e-11 ✓ Converged! max(ΔE) = 2.2282620193436742e-11 < 1.0e-6 Final diagonalization with 3133 determinants... ====================================================================== CIPHI Complete! Electronic energy: -23.704294650542696 Hartree Nuclear repulsion: -52.41520360451058 Hartree Total energy: -76.11949825505327 Hartree Final space size: 3133 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.704294650542696] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 3133 determinants State 1: Generated 38610 candidate determinants |T₂|²(PT2) = 0.00012957609390296741 PT2 correction: -0.0007487369635464716 ± -8.593895092085017e-9 Ha Total energy (VAR+PT2): -23.705043387506244 ± -8.593895092085017e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11949825505327 Ha PT2 correction: -0.0007487369635464716 ± -8.593895092085017e-9 Ha Total (VAR+PT2): -76.12024699201682 ± -8.593895092085017e-9 Ha Time for CIPHI: 1.07 CIPHI correlation energy: -0.139480166938 CIPHI total energy: -76.119498255053 CIPHI corrected correlation energy: -0.140228903902 CIPHI corrected total energy: -76.120246992017 Time for CIPHI: 1.07 ═══════════════════════════════════════════════════════════════ CIPHI Energy (H2O, RHF): -76.11949825505327 Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767868, -0.6860867784998655, -0.5552650827546985, -0.49956172054108267] Time for fock matrix: 0.00 HF energy: -75.980018088115 Time for HF energy: 0.00 Setting up CIPHI (lightweight context)... ====================================================================== CIPHI - Selected CI via Perturbation, Heat-Bath and Iterations ====================================================================== Target selection: 1000000 Selection threshold (ε): 1.0e-5 PT2 threshold (εₚₜ₂): 1.0e-6 Number of states (nstates): 1 ====================================================================== Setup - Pre-computing double excitation matrix elements Computing and sorting |H(rs ← pq)| for all orbital pairs... Stored 66 (p,q) pairs with 762 total (r,s) triplets Maximum |H_doub|: 0.19752314593682183 Initialization (HF Reference) Starting from HF reference determinant HF reference energy: -75.98001808811503 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1 determinants Energy: -75.98001808811503 Hartree ΔE: 75.98001808811503 Generated 384 candidate determinants |T₂|²(PT2) = 0.073027243460759 PT2 correction: -0.1758474506107972 ± 0.0 Hartree Selected 384 new determinants CIPHI Iteration 2: Current space size: 385 determinants Energy: -76.11208300155118 Hartree ΔE: 0.13206491343615312 Generated 13028 candidate determinants |T₂|²(PT2) = 0.0023097960286740495 PT2 correction: -0.008871475732292668 ± 0.0 Hartree Selected 11542 new determinants CIPHI Iteration 3: Current space size: 11927 determinants Energy: -76.12007167564686 Hartree ΔE: 0.007988674095670945 Generated 39628 candidate determinants |T₂|²(PT2) = 2.8228517914140243e-5 PT2 correction: -0.0019042117032702754 ± -0.0016958214672438835 Hartree Selected 11825 new determinants CIPHI Iteration 4: Current space size: 23752 determinants Energy: -76.12026851701013 Hartree ΔE: 0.00019684136327668966 Generated 27709 candidate determinants |T₂|²(PT2) = 5.693771101377709e-7 PT2 correction: -0.029588500519138597 ± -0.02958379400175117 Hartree Selected 894 new determinants CIPHI Iteration 5: Current space size: 24646 determinants Energy: -76.12027010880846 Hartree ΔE: 1.59179832337486e-6 Generated 5918 candidate determinants |T₂|²(PT2) = 1.3097130673026822e-7 PT2 correction: -0.166841443973467 ± -0.16684031728874166 Hartree Selected 52 new determinants CIPHI Iteration 6: Current space size: 24698 determinants Energy: -76.12027015795371 Hartree ΔE: 4.914525675303594e-8 ✓ Converged! max(ΔE) = 4.914525675303594e-8 < 1.0e-6 Refresh perturbative selection: Remaining steps: 1 Generated 32694 candidate determinants |T₂|²(PT2) = 4.083007662185508e-7 PT2 correction: -3.2453109863187465e-6 ± 0.0 Hartree Selected 4 new determinants CIPHI Iteration 7: Current space size: 24702 determinants Energy: -76.12027016149395 Hartree ΔE: 3.5402365483605536e-9 ✓ Converged! max(ΔE) = 3.5402365483605536e-9 < 1.0e-6 Final diagonalization with 24702 determinants... ====================================================================== CIPHI Complete! Electronic energy: -23.70506655698337 Hartree Nuclear repulsion: -52.41520360451058 Hartree Total energy: -76.12027016149395 Hartree Final space size: 24702 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.70506655698337] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 24702 determinants State 1: Generated 24971 candidate determinants |T₂|²(PT2) = 3.96070078857791e-7 PT2 correction: -3.1687975131865398e-6 ± -4.310864571904038e-8 Ha Total energy (VAR+PT2): -23.70506972578088 ± -4.310864571904038e-8 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.12027016149395 Ha PT2 correction: -3.1687975131865398e-6 ± -4.310864571904038e-8 Ha Total (VAR+PT2): -76.12027333029147 ± -4.310864571904038e-8 Ha Time for CIPHI: 7.60 CIPHI correlation energy: -0.140252073379 CIPHI total energy: -76.120270161494 CIPHI corrected correlation energy: -0.140255242176 CIPHI corrected total energy: -76.120273330291 Time for CIPHI: 7.61 ═══════════════════════════════════════════════════════════════ CIPHI Energy (tight selection, ε=1e-5): -76.12027016149395 Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767868, -0.6860867784998655, -0.5552650827546985, -0.49956172054108267] Time for fock matrix: 0.01 HF energy: -75.980018088115 Time for HF energy: 0.01 Setting up CIPHI (lightweight context)... ====================================================================== CIPHI - Selected CI via Perturbation, Heat-Bath and Iterations ====================================================================== Target selection: 1000000 Selection threshold (ε): 0.001 PT2 threshold (εₚₜ₂): 1.0e-6 Number of states (nstates): 1 ====================================================================== Setup - Pre-computing double excitation matrix elements Computing and sorting |H(rs ← pq)| for all orbital pairs... Stored 66 (p,q) pairs with 762 total (r,s) triplets Maximum |H_doub|: 0.19752314593682183 Initialization (HF Reference) Starting from HF reference determinant HF reference energy: -75.98001808811503 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1 determinants Energy: -75.98001808811503 Hartree ΔE: 75.98001808811503 Generated 380 candidate determinants |T₂|²(PT2) = 0.07302723925678396 PT2 correction: -0.1758474417303802 ± 0.0 Hartree Selected 332 new determinants CIPHI Iteration 2: Current space size: 333 determinants Energy: -76.1118273802955 Hartree ΔE: 0.13180929218046344 Generated 10534 candidate determinants |T₂|²(PT2) = 0.0024302288137937954 PT2 correction: -0.009055300829784023 ± 0.0 Hartree Selected 398 new determinants CIPHI Iteration 3: Current space size: 731 determinants Energy: -76.11625154706778 Hartree ΔE: 0.004424166772281524 Generated 5235 candidate determinants |T₂|²(PT2) = 0.0006109734763217709 PT2 correction: -0.007850737393427239 ± -0.0048552484092413 Hartree Selected 62 new determinants CIPHI Iteration 4: Current space size: 793 determinants Energy: -76.11651695332817 Hartree ΔE: 0.00026540626039661674 Generated 748 candidate determinants |T₂|²(PT2) = 0.00010221855745503827 PT2 correction: -0.15430120624713947 ± -0.15380506028188126 Hartree Selected 7 new determinants CIPHI Iteration 5: Current space size: 800 determinants Energy: -76.1165516756824 Hartree ΔE: 3.472235422918857e-5 Generated 112 candidate determinants |T₂|²(PT2) = 1.7229145881793906e-5 PT2 correction: -0.16590781372600202 ± -0.16581728871680515 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 6: Current space size: 800 determinants Energy: -76.1165516756824 Hartree ΔE: 0.0 ✓ Converged! max(ΔE) = 0.0 < 1.0e-6 Final diagonalization with 800 determinants... ====================================================================== CIPHI Complete! Electronic energy: -23.701348071171818 Hartree Nuclear repulsion: -52.41520360451058 Hartree Total energy: -76.1165516756824 Hartree Final space size: 800 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.701348071171818] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 800 determinants State 1: Generated 27997 candidate determinants |T₂|²(PT2) = 0.0007267456574824839 PT2 correction: -0.0037771602001158773 ± -1.9399141070742656e-9 Ha Total energy (VAR+PT2): -23.705125231371934 ± -1.9399141070742656e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.1165516756824 Ha PT2 correction: -0.0037771602001158773 ± -1.9399141070742656e-9 Ha Total (VAR+PT2): -76.12032883588252 ± -1.9399141070742656e-9 Ha Time for CIPHI: 0.69 CIPHI correlation energy: -0.136533587567 CIPHI total energy: -76.116551675682 CIPHI corrected correlation energy: -0.140310747767 CIPHI corrected total energy: -76.120328835883 Time for CIPHI: 0.70 ═══════════════════════════════════════════════════════════════ CIPHI Energy (loose selection, ε=1e-3): -76.1165516756824 Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767868, -0.6860867784998655, -0.5552650827546985, -0.49956172054108267] Time for fock matrix: 0.00 HF energy: -75.980018088115 Time for HF energy: 0.00 Setting up CIPHI (lightweight context)... ====================================================================== CIPHI - Selected CI via Perturbation, Heat-Bath and Iterations ====================================================================== Target selection: 1000000 Selection threshold (ε): 0.0005 PT2 threshold (εₚₜ₂): 1.0e-6 Number of states (nstates): 3 Multi-state selection: State-maximum probability ====================================================================== Setup - Pre-computing double excitation matrix elements Computing and sorting |H(rs ← pq)| for all orbital pairs... Stored 66 (p,q) pairs with 762 total (r,s) triplets Maximum |H_doub|: 0.19752314593682183 Initialization (Small-Space Method) Using small-space Hamiltonian for multi-state initial guess Small-Space Initial Guess Generation Adaptive sizing: max(100, sqrt(1000000), 5×3) = 1000 Small-space energies (electronic): State 1: -76.0844373694258 Hartree (electronic: -23.66923376491522) State 2: -75.77445958882664 Hartree (electronic: -23.359255984316068) State 3: -75.74759911971427 Hartree (electronic: -23.332395515203693) Small-space initial guess: Space size: 1000 determinants Initial energies (3 states): State 1: -76.0844373694258 Hartree State 2: -75.77445958882664 Hartree State 3: -75.74759911971427 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1000 determinants Energies (3 states): State 1: -76.08443736942577 Hartree State 2: -75.77445958874293 Hartree State 3: -75.74759911593678 Hartree ΔE (max): 76.08443736942577 State 1: 76.08443736942577 State 2: 75.77445958874293 State 3: 75.74759911593678 Generated 11718 candidate determinants |T₂|²(PT2) = 0.00965224412442383 Generated 11404 candidate determinants |T₂|²(PT2) = 0.025385266716164347 Generated 11186 candidate determinants |T₂|²(PT2) = 0.025722451354713766 PT2 corrections: State 1: -0.03707098490497688 ± 0.0 Hartree State 2: -0.07840684437176 ± 0.0 Hartree State 3: -0.07847577282113498 ± 0.0 Hartree Selected 3091 new determinants CIPHI Iteration 2: Current space size: 4091 determinants Energies (3 states): State 1: -76.1178690727403 Hartree State 2: -75.84985581427733 Hartree State 3: -75.82245170839704 Hartree ΔE (max): 0.07539622553440495 State 1: 0.033431703314533934 State 2: 0.07539622553440495 State 3: 0.07485259246026033 Generated 14939 candidate determinants |T₂|²(PT2) = 0.0004622378616434562 Generated 22800 candidate determinants |T₂|²(PT2) = 0.0005883136606615538 Generated 22680 candidate determinants |T₂|²(PT2) = 0.0006008870764592363 PT2 corrections: State 1: -0.002622896811611207 ± -3.666913165816888e-5 Hartree State 2: -0.003069001466121442 ± -2.418232441616652e-6 Hartree State 3: -0.003104530769734975 ± -1.8984882710831158e-6 Hartree Selected 1024 new determinants CIPHI Iteration 3: Current space size: 5115 determinants Energies (3 states): State 1: -76.11872513816299 Hartree State 2: -75.85109060294641 Hartree State 3: -75.82371296269064 Hartree ΔE (max): 0.0012612542935954707 State 1: 0.0008560654226812403 State 2: 0.0012347886690804444 State 3: 0.0012612542935954707 Generated 4483 candidate determinants |T₂|²(PT2) = 0.00014552141252109694 Generated 7392 candidate determinants |T₂|²(PT2) = 0.00019602450573561684 Generated 7616 candidate determinants |T₂|²(PT2) = 0.00020705138390154622 PT2 corrections: State 1: -0.06392103091008887 ± -0.06310312068543474 Hartree State 2: -0.12022078445196846 ± -0.11912021821029527 Hartree State 3: -0.11723800879696883 ± -0.11609526463686705 Hartree Selected 96 new determinants CIPHI Iteration 4: Current space size: 5211 determinants Energies (3 states): State 1: -76.11876181573629 Hartree State 2: -75.85115450227887 Hartree State 3: -75.82377886662013 Hartree ΔE (max): 6.590392949590296e-5 State 1: 3.667757330561017e-5 State 2: 6.389933245998236e-5 State 3: 6.590392949590296e-5 Generated 318 candidate determinants |T₂|²(PT2) = 1.2609115589116424e-5 Generated 748 candidate determinants |T₂|²(PT2) = 2.2271998490410563e-5 Generated 758 candidate determinants |T₂|²(PT2) = 1.927616638944867e-5 PT2 corrections: State 1: -0.16627922588686692 ± -0.1662124735293899 Hartree State 2: -0.2371826604927118 ± -0.23705940893467817 Hartree State 3: -0.24358160971744222 ± -0.24347290572230265 Hartree Selected 6 new determinants CIPHI Iteration 5: Current space size: 5217 determinants Energies (3 states): State 1: -76.11876589520007 Hartree State 2: -75.8511573345408 Hartree State 3: -75.82378183683272 Hartree ΔE (max): 4.079463778339232e-6 State 1: 4.079463778339232e-6 State 2: 2.832261927210311e-6 State 3: 2.9702125914354838e-6 Generated 38 candidate determinants |T₂|²(PT2) = 1.6314028566642688e-6 Generated 28 candidate determinants |T₂|²(PT2) = 4.4086044794419475e-7 Generated 28 candidate determinants |T₂|²(PT2) = 5.114486691114558e-7 PT2 corrections: State 1: -0.16771877429413629 ± -0.16771033394580132 Hartree State 2: -0.24349886491810188 ± -0.24349642703941207 Hartree State 3: -0.24862639333015674 ± -0.24862359582037427 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 6: Current space size: 5217 determinants Energies (3 states): State 1: -76.11876589520216 Hartree State 2: -75.85115733454506 Hartree State 3: -75.82378183683612 Hartree ΔE (max): 4.263256414560601e-12 State 1: 2.0889956431346945e-12 State 2: 4.263256414560601e-12 State 3: 3.396394276933279e-12 ✓ Converged! max(ΔE) = 4.263256414560601e-12 < 1.0e-6 Final diagonalization with 5217 determinants... ====================================================================== CIPHI Complete! Electronic energies (3 states): State 1: -23.703562290691586 Hartree State 2: -23.435953730034477 Hartree State 3: -23.408578232325535 Hartree Nuclear repulsion: -52.41520360451058 Hartree Total energies: State 1: -76.11876589520216 Hartree State 2: -75.85115733454506 Hartree State 3: -75.82378183683612 Hartree Final space size: 5217 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.703562290691586, -23.435953730034477, -23.408578232325535] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 5217 determinants State 1: Generated 35798 candidate determinants |T₂|²(PT2) = 0.00026686247611168326 PT2 correction: -0.001472312236926175 ± -4.979685255096048e-9 Ha Total energy (VAR+PT2): -23.705034602928514 ± -4.979685255096048e-9 Ha ====================================================================== State 2: Generated 41536 candidate determinants |T₂|²(PT2) = 0.00036124391577221107 PT2 correction: -0.0019981527084443488 ± -3.8049076442008984e-9 Ha Total energy (VAR+PT2): -23.437951882742922 ± -3.8049076442008984e-9 Ha ====================================================================== State 3: Generated 41562 candidate determinants |T₂|²(PT2) = 0.0003573547298230006 PT2 correction: -0.0019687862370320604 ± -3.741048162974965e-9 Ha Total energy (VAR+PT2): -23.410547018562568 ± -3.741048162974965e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11876589520216 Ha PT2 correction: -0.001472312236926175 ± -4.979685255096048e-9 Ha Total (VAR+PT2): -76.12023820743909 ± -4.979685255096048e-9 Ha Final Energies (Excited States): State 2: -75.8531554872535 ± -3.8049076442008984e-9 Ha State 3: -75.82575062307315 ± -3.741048162974965e-9 Ha Time for CIPHI: 2.74 CIPHI correlation energy: -0.138747807087 CIPHI total energy: -76.118765895202 CIPHI corrected correlation energy: -0.140220119324 CIPHI corrected total energy: -76.120238207439 Time for CIPHI: 2.74 ═══════════════════════════════════════════════════════════════ CIPHI Multi-root energies: -76.11876589520216, 0.26760856065709504, 0.29498405836604036 === CIPHI RHF Tests Passed === === Testing CIPHI with UHF === 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" => "6-31g", "jkfit" => "vtz-jkfit", "mpfit" => "vtz-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-UHF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 13 Number of electrons: 11 Spin: 1 Number of orbitals: 13 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β 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 -75.36822506 -75.36822506 1.44e+00 0.00 2 -75.71779723 -0.34957218 4.01e-01 0.00 3 -75.78741230 -0.06961506 1.87e-02 0.00 4 -75.79692545 -0.00951315 2.04e-03 0.01 5 -75.79766157 -0.00073612 2.07e-04 0.01 6 -75.79777325 -0.00011169 2.32e-05 0.01 7 -75.79779056 -0.00001730 1.74e-06 0.01 8 -75.79779178 -0.00000122 1.23e-07 0.01 9 -75.79779187 -0.00000009 5.26e-09 0.02 10 -75.79779187 -0.00000000 3.07e-10 0.02 11 -75.79779187 -0.00000000 1.86e-11 0.02 DF-UHF energy: -75.79779187177577 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... Generating integrals Number of orbitals: 13 Number of electrons: 11 Spin: 1 Number of orbitals: 13 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β orbitals:[1, 2, 3, 4, 5] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Freezing 1 occupied orbitals norbs: 12 Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Reference energy: -75.7977918717758 ═══════════════════════════════════════════════════════════════ Number of orbitals: 12 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Occupied α orbital energies: [-1.0171217094535825, -0.3432582545058022, -0.2566018616174687, -0.173114715066498, 0.17022764581756827] Occupied β orbital energies: [-0.9681776462987124, -0.3348586777694648, -0.22077775652437243, -0.1569924109684946] Time for fock matrix: 0.00 UHF energy: -75.797791871776 Time for UHF energy: 0.00 Setting up CIPHI (lightweight context)... ====================================================================== CIPHI - Selected CI via Perturbation, Heat-Bath and Iterations ====================================================================== Target selection: 1000000 Selection threshold (ε): 0.0001 PT2 threshold (εₚₜ₂): 1.0e-6 Number of states (nstates): 1 ====================================================================== Setup - Pre-computing double excitation matrix elements Computing and sorting |H(rs ← pq)| for all orbital pairs... Stored 66 (p,q) pairs with 762 total (r,s) triplets Maximum |H_doub|: 0.17047930798261388 Initialization (HF Reference) Starting from HF reference determinant HF reference energy: -75.79779187177581 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1 determinants Energy: -75.79779187177581 Hartree ΔE: 75.79779187177581 Generated 429 candidate determinants |T₂|²(PT2) = 0.08188070670746192 PT2 correction: -0.18299471315276908 ± 0.0 Hartree Selected 425 new determinants CIPHI Iteration 2: Current space size: 426 determinants Energy: -75.93197667807114 Hartree ΔE: 0.13418480629532326 Generated 16126 candidate determinants |T₂|²(PT2) = 0.002678880422599253 PT2 correction: -0.009806713683834263 ± 0.0 Hartree Selected 7176 new determinants CIPHI Iteration 3: Current space size: 7602 determinants Energy: -75.94064540983439 Hartree ΔE: 0.008668731763251003 Generated 44093 candidate determinants |T₂|²(PT2) = 5.957113993689985e-5 PT2 correction: -0.0019820261662747743 ± -0.001620702457231348 Hartree Selected 1270 new determinants CIPHI Iteration 4: Current space size: 8872 determinants Energy: -75.94078636651562 Hartree ΔE: 0.00014095668123559335 Generated 11846 candidate determinants |T₂|²(PT2) = 1.6123059338774845e-5 PT2 correction: -0.07757990704929305 ± -0.07747580699881843 Hartree Selected 65 new determinants CIPHI Iteration 5: Current space size: 8937 determinants Energy: -75.94079045336872 Hartree ΔE: 4.086853095941478e-6 Generated 668 candidate determinants |T₂|²(PT2) = 1.0964648513621804e-6 PT2 correction: -0.16941680131471126 ± -0.16940932533306302 Hartree Selected 2 new determinants CIPHI Iteration 6: Current space size: 8939 determinants Energy: -75.9407906066817 Hartree ΔE: 1.5331298186538334e-7 ✓ Converged! max(ΔE) = 1.5331298186538334e-7 < 1.0e-6 Refresh perturbative selection: Remaining steps: 1 Generated 44946 candidate determinants |T₂|²(PT2) = 3.3993687571687795e-5 PT2 correction: -0.00021288816384442292 ± 0.0 Hartree Selected 7 new determinants CIPHI Iteration 7: Current space size: 8946 determinants Energy: -75.94079094266628 Hartree ΔE: 3.3598458060168923e-7 ✓ Converged! max(ΔE) = 3.3598458060168923e-7 < 1.0e-6 Final diagonalization with 8946 determinants... ====================================================================== CIPHI Complete! Electronic energy: -23.525653343328734 Hartree Nuclear repulsion: -52.41513759933755 Hartree Total energy: -75.94079094266628 Hartree Final space size: 8946 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.525653343328734] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 8946 determinants State 1: Generated 60129 candidate determinants |T₂|²(PT2) = 3.4636575411827756e-5 PT2 correction: -0.00021891749178738434 ± -3.895517435454361e-8 Ha Total energy (VAR+PT2): -23.52587226082052 ± -3.895517435454361e-8 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -75.94079094266628 Ha PT2 correction: -0.00021891749178738434 ± -3.895517435454361e-8 Ha Total (VAR+PT2): -75.94100986015808 ± -3.895517435454361e-8 Ha Time for CIPHI: 2.49 CIPHI correlation energy: -0.142999070890 CIPHI total energy: -75.940790942666 CIPHI corrected correlation energy: -0.143217988382 CIPHI corrected total energy: -75.941009860158 Time for CIPHI: 2.49 ═══════════════════════════════════════════════════════════════ CIPHI Energy (H2O anion, UHF): -75.94079094266628 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" => "6-31g", "jkfit" => "vtz-jkfit", "mpfit" => "vtz-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-UHF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 13 Number of electrons: 9 Spin: 1 Number of orbitals: 13 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 -75.21236928 -75.21236928 3.63e+00 0.00 2 -75.55107852 -0.33870925 1.41e-01 0.00 3 -75.57853412 -0.02745559 2.58e-02 0.00 4 -75.58228487 -0.00375075 5.23e-04 0.01 5 -75.58246146 -0.00017660 9.49e-05 0.01 6 -75.58251245 -0.00005099 8.53e-06 0.01 7 -75.58251688 -0.00000443 3.01e-07 0.01 8 -75.58251701 -0.00000013 1.28e-08 0.01 9 -75.58251702 -0.00000001 8.37e-11 0.01 DF-UHF energy: -75.58251702055527 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... Generating integrals Number of orbitals: 13 Number of electrons: 9 Spin: 1 Number of orbitals: 13 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Freezing 1 occupied orbitals norbs: 12 Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Reference energy: -75.5825170205553 ═══════════════════════════════════════════════════════════════ Number of orbitals: 12 Occupied α orbitals:[1, 2, 3, 4] Occupied β orbitals:[1, 2, 3] Occupied α orbital energies: [-1.9050601560162437, -1.1958977894278575, -1.122960342720161, -1.0802544983402866] Occupied β orbital energies: [-1.7419970644042453, -1.151910432460467, -1.018439180743344] Time for fock matrix: 0.00 UHF energy: -75.582517020555 Time for UHF energy: 0.00 Setting up CIPHI (lightweight context)... ====================================================================== CIPHI - Selected CI via Perturbation, Heat-Bath and Iterations ====================================================================== Target selection: 1000000 Selection threshold (ε): 0.0003 PT2 threshold (εₚₜ₂): 1.0e-6 Number of states (nstates): 1 ====================================================================== Setup - Pre-computing double excitation matrix elements Computing and sorting |H(rs ← pq)| for all orbital pairs... Stored 66 (p,q) pairs with 762 total (r,s) triplets Maximum |H_doub|: 0.1655780692598258 Initialization (HF Reference) Starting from HF reference determinant HF reference energy: -75.58251702055531 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1 determinants Energy: -75.58251702055531 Hartree ΔE: 75.58251702055531 Generated 342 candidate determinants |T₂|²(PT2) = 0.044921537745122586 PT2 correction: -0.1198006545195736 ± 0.0 Hartree Selected 333 new determinants CIPHI Iteration 2: Current space size: 334 determinants Energy: -75.68376397809347 Hartree ΔE: 0.1012469575381516 Generated 8432 candidate determinants |T₂|²(PT2) = 0.0015982307648428032 PT2 correction: -0.00493668211356092 ± 0.0 Hartree Selected 1672 new determinants CIPHI Iteration 3: Current space size: 2006 determinants Energy: -75.68792876515734 Hartree ΔE: 0.004164787063871245 Generated 11216 candidate determinants |T₂|²(PT2) = 0.0001183823157039012 PT2 correction: -0.0017226605026890002 ± -0.001052119654730292 Hartree Selected 185 new determinants CIPHI Iteration 4: Current space size: 2191 determinants Energy: -75.68803944992926 Hartree ΔE: 0.00011068477192566206 Generated 1981 candidate determinants |T₂|²(PT2) = 2.6796662031766852e-5 PT2 correction: -0.06749206204012509 ± -0.06734265262203287 Hartree Selected 15 new determinants CIPHI Iteration 5: Current space size: 2206 determinants Energy: -75.68804659898208 Hartree ΔE: 7.149052819954704e-6 Generated 162 candidate determinants |T₂|²(PT2) = 2.795792327735914e-6 PT2 correction: -0.11522197709824981 ± -0.11520608684731086 Hartree Selected 2 new determinants CIPHI Iteration 6: Current space size: 2208 determinants Energy: -75.68804778938093 Hartree ΔE: 1.1903988479389227e-6 Generated 20 candidate determinants |T₂|²(PT2) = 1.6544455366305668e-7 PT2 correction: -0.1174259575268012 ± -0.117425195164997 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 7: Current space size: 2208 determinants Energy: -75.68804778938086 Hartree ΔE: 7.105427357601002e-14 ✓ Converged! max(ΔE) = 7.105427357601002e-14 < 1.0e-6 Final diagonalization with 2208 determinants... ====================================================================== CIPHI Complete! Electronic energy: -23.272809004689652 Hartree Nuclear repulsion: -52.415238784691205 Hartree Total energy: -75.68804778938086 Hartree Final space size: 2208 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.272809004689652] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 2208 determinants State 1: Generated 20609 candidate determinants |T₂|²(PT2) = 9.305503363641394e-5 PT2 correction: -0.0005403674521084166 ± -3.375326362741039e-9 Ha Total energy (VAR+PT2): -23.27334937214176 ± -3.375326362741039e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -75.68804778938086 Ha PT2 correction: -0.0005403674521084166 ± -3.375326362741039e-9 Ha Total (VAR+PT2): -75.68858815683296 ± -3.375326362741039e-9 Ha Time for CIPHI: 0.40 CIPHI correlation energy: -0.105530768826 CIPHI total energy: -75.688047789381 CIPHI corrected correlation energy: -0.106071136278 CIPHI corrected total energy: -75.688588156833 Time for CIPHI: 0.40 ═══════════════════════════════════════════════════════════════ CIPHI Energy (H2O cation, UHF): -75.68804778938086 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" => "6-31g", "jkfit" => "vtz-jkfit", "mpfit" => "vtz-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-UHF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 13 Number of electrons: 10 Spin: 2 Number of orbitals: 13 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 -75.47135059 -75.47135059 1.11e+00 0.00 2 -75.71536540 -0.24401481 4.59e-02 0.00 3 -75.73988346 -0.02451805 2.99e-03 0.00 4 -75.74152025 -0.00163679 9.36e-05 0.01 5 -75.74156568 -0.00004544 4.00e-05 0.01 6 -75.74157797 -0.00001229 2.94e-06 0.01 7 -75.74157976 -0.00000179 3.19e-07 0.01 8 -75.74157995 -0.00000018 3.56e-08 0.01 9 -75.74157996 -0.00000002 1.03e-09 0.02 10 -75.74157997 -0.00000000 2.74e-11 0.02 DF-UHF energy: -75.74157996506105 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... Generating integrals Number of orbitals: 13 Number of electrons: 10 Spin: 2 Number of orbitals: 13 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β orbitals:[1, 2, 3, 4] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Freezing 1 occupied orbitals norbs: 12 Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Reference energy: -75.74157996506105 ═══════════════════════════════════════════════════════════════ Number of orbitals: 12 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3] Occupied α orbital energies: [-1.5631640259808859, -0.8338403027053967, -0.7729705526814586, -0.7576029439663627, -0.16809816811860018] Occupied β orbital energies: [-1.3554010176984757, -0.7798324228289633, -0.6701489991967978] Time for fock matrix: 0.00 UHF energy: -75.741579965061 Time for UHF energy: 0.00 Setting up CIPHI (lightweight context)... ====================================================================== CIPHI - Selected CI via Perturbation, Heat-Bath and Iterations ====================================================================== Target selection: 1000000 Selection threshold (ε): 0.0003 PT2 threshold (εₚₜ₂): 1.0e-6 Number of states (nstates): 1 ====================================================================== Setup - Pre-computing double excitation matrix elements Computing and sorting |H(rs ← pq)| for all orbital pairs... Stored 66 (p,q) pairs with 762 total (r,s) triplets Maximum |H_doub|: 0.15367930716087225 Initialization (HF Reference) Starting from HF reference determinant HF reference energy: -75.74157996506102 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1 determinants Energy: -75.74157996506102 Hartree ΔE: 75.74157996506102 Generated 386 candidate determinants |T₂|²(PT2) = 0.05485182915169703 PT2 correction: -0.13000649540701945 ± 0.0 Hartree Selected 376 new determinants CIPHI Iteration 2: Current space size: 377 determinants Energy: -75.84776832175793 Hartree ΔE: 0.1061883566969044 Generated 10957 candidate determinants |T₂|²(PT2) = 0.001826005364985115 PT2 correction: -0.005806727959875501 ± 0.0 Hartree Selected 1938 new determinants CIPHI Iteration 3: Current space size: 2315 determinants Energy: -75.8524817178577 Hartree ΔE: 0.004713396099774059 Generated 14678 candidate determinants |T₂|²(PT2) = 0.00013913323509430193 PT2 correction: -0.002087204525055297 ± -0.0013538910490394729 Hartree Selected 202 new determinants CIPHI Iteration 4: Current space size: 2517 determinants Energy: -75.85258584794256 Hartree ΔE: 0.0001041300848640958 Generated 2086 candidate determinants |T₂|²(PT2) = 2.6724616696708315e-5 PT2 correction: -0.08782229786391675 ± -0.08768506258077494 Hartree Selected 12 new determinants CIPHI Iteration 5: Current space size: 2529 determinants Energy: -75.85259048404008 Hartree ΔE: 4.636097514776338e-6 Generated 115 candidate determinants |T₂|²(PT2) = 1.4429307192309742e-6 PT2 correction: -0.12486825688352107 ± -0.12486071731922158 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 6: Current space size: 2529 determinants Energy: -75.85259048406763 Hartree ΔE: 2.7554847292776685e-11 ✓ Converged! max(ΔE) = 2.7554847292776685e-11 < 1.0e-6 Final diagonalization with 2529 determinants... ====================================================================== CIPHI Complete! Electronic energy: -23.43741713965963 Hartree Nuclear repulsion: -52.41517334440801 Hartree Total energy: -75.85259048406763 Hartree Final space size: 2529 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.43741713965963] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 2529 determinants State 1: Generated 31125 candidate determinants |T₂|²(PT2) = 0.00012270269094418704 PT2 correction: -0.0006688421496985426 ± -5.630437345435781e-9 Ha Total energy (VAR+PT2): -23.43808598180933 ± -5.630437345435781e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -75.85259048406763 Ha PT2 correction: -0.0006688421496985426 ± -5.630437345435781e-9 Ha Total (VAR+PT2): -75.85325932621733 ± -5.630437345435781e-9 Ha Time for CIPHI: 0.46 CIPHI correlation energy: -0.111010519007 CIPHI total energy: -75.852590484068 CIPHI corrected correlation energy: -0.111679361156 CIPHI corrected total energy: -75.853259326217 Time for CIPHI: 0.46 ═══════════════════════════════════════════════════════════════ CIPHI Energy (H2O triplet, UHF): -75.85259048406763 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" => "6-31g", "jkfit" => "vtz-jkfit", "mpfit" => "vtz-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-UHF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 13 Number of electrons: 11 Spin: 1 Number of orbitals: 13 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β 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 -75.36822506 -75.36822506 1.44e+00 0.00 2 -75.71779723 -0.34957218 4.01e-01 0.00 3 -75.78741230 -0.06961506 1.87e-02 0.00 4 -75.79692545 -0.00951315 2.04e-03 0.01 5 -75.79766157 -0.00073612 2.07e-04 0.01 6 -75.79777325 -0.00011169 2.32e-05 0.01 7 -75.79779056 -0.00001730 1.74e-06 0.01 8 -75.79779178 -0.00000122 1.23e-07 0.01 9 -75.79779187 -0.00000009 5.26e-09 0.01 10 -75.79779187 -0.00000000 3.07e-10 0.02 11 -75.79779187 -0.00000000 1.86e-11 0.02 DF-UHF energy: -75.79779187177577 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... Generating integrals Number of orbitals: 13 Number of electrons: 11 Spin: 1 Number of orbitals: 13 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β orbitals:[1, 2, 3, 4, 5] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Freezing 1 occupied orbitals norbs: 12 Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Reference energy: -75.7977918717758 ═══════════════════════════════════════════════════════════════ Number of orbitals: 12 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Occupied α orbital energies: [-1.0171217094535825, -0.3432582545058022, -0.2566018616174687, -0.173114715066498, 0.17022764581756827] Occupied β orbital energies: [-0.9681776462987124, -0.3348586777694648, -0.22077775652437243, -0.1569924109684946] Time for fock matrix: 0.00 UHF energy: -75.797791871776 Time for UHF energy: 0.00 Setting up CIPHI (lightweight context)... ====================================================================== CIPHI - Selected CI via Perturbation, Heat-Bath and Iterations ====================================================================== Target selection: 1000000 Selection threshold (ε): 1.0e-5 PT2 threshold (εₚₜ₂): 1.0e-6 Number of states (nstates): 1 ====================================================================== Setup - Pre-computing double excitation matrix elements Computing and sorting |H(rs ← pq)| for all orbital pairs... Stored 66 (p,q) pairs with 762 total (r,s) triplets Maximum |H_doub|: 0.17047930798261388 Initialization (HF Reference) Starting from HF reference determinant HF reference energy: -75.79779187177581 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1 determinants Energy: -75.79779187177581 Hartree ΔE: 75.79779187177581 Generated 431 candidate determinants |T₂|²(PT2) = 0.08188070670864933 PT2 correction: -0.18299471315442503 ± 0.0 Hartree Selected 429 new determinants CIPHI Iteration 2: Current space size: 430 determinants Energy: -75.93197901421034 Hartree ΔE: 0.13418714243452712 Generated 16448 candidate determinants |T₂|²(PT2) = 0.0026807492217950386 PT2 correction: -0.009807249511043021 ± 0.0 Hartree Selected 14550 new determinants CIPHI Iteration 3: Current space size: 14980 determinants Energy: -75.94077806859997 Hartree ΔE: 0.008799054389626804 Generated 60370 candidate determinants |T₂|²(PT2) = 3.528239139088444e-5 PT2 correction: -0.0018644362717090608 ± -0.0016192443998713903 Hartree Selected 17162 new determinants CIPHI Iteration 4: Current space size: 32142 determinants Energy: -75.94099941975314 Hartree ΔE: 0.0002213511531721224 Generated 46772 candidate determinants |T₂|²(PT2) = 9.109727710040523e-7 PT2 correction: -0.04443926451533064 ± -0.044432138320500504 Hartree Selected 1338 new determinants CIPHI Iteration 5: Current space size: 33480 determinants Energy: -75.94100139645487 Hartree ΔE: 1.976701724970553e-6 Generated 10073 candidate determinants |T₂|²(PT2) = 1.939753607547064e-7 PT2 correction: -0.1721231077380471 ± -0.17212151812692908 Hartree Selected 59 new determinants CIPHI Iteration 6: Current space size: 33539 determinants Energy: -75.94100144835323 Hartree ΔE: 5.189836826957617e-8 ✓ Converged! max(ΔE) = 5.189836826957617e-8 < 1.0e-6 Refresh perturbative selection: Remaining steps: 1 Generated 54845 candidate determinants |T₂|²(PT2) = 6.901125786356649e-7 PT2 correction: -5.244511708076228e-6 ± 0.0 Hartree Selected 18 new determinants CIPHI Iteration 7: Current space size: 33557 determinants Energy: -75.94100146051463 Hartree ΔE: 1.2161393669885001e-8 ✓ Converged! max(ΔE) = 1.2161393669885001e-8 < 1.0e-6 Final diagonalization with 33557 determinants... ====================================================================== CIPHI Complete! Electronic energy: -23.525863861177076 Hartree Nuclear repulsion: -52.41513759933755 Hartree Total energy: -75.94100146051463 Hartree Final space size: 33557 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.525863861177076] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 33557 determinants State 1: Generated 38515 candidate determinants |T₂|²(PT2) = 6.586223536345008e-7 PT2 correction: -5.034530386723487e-6 ± -7.721838802521666e-8 Ha Total energy (VAR+PT2): -23.52586889570746 ± -7.721838802521666e-8 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -75.94100146051463 Ha PT2 correction: -5.034530386723487e-6 ± -7.721838802521666e-8 Ha Total (VAR+PT2): -75.94100649504502 ± -7.721838802521666e-8 Ha Time for CIPHI: 12.00 CIPHI correlation energy: -0.143209588739 CIPHI total energy: -75.941001460515 CIPHI corrected correlation energy: -0.143214623269 CIPHI corrected total energy: -75.941006495045 Time for CIPHI: 12.00 ═══════════════════════════════════════════════════════════════ CIPHI Energy (UHF, tight selection): -75.94100146051463 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" => "6-31g", "jkfit" => "vtz-jkfit", "mpfit" => "vtz-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-UHF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 13 Number of electrons: 11 Spin: 1 Number of orbitals: 13 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β 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 -75.36822506 -75.36822506 1.44e+00 0.00 2 -75.71779723 -0.34957218 4.01e-01 0.00 3 -75.78741230 -0.06961506 1.87e-02 0.01 4 -75.79692545 -0.00951315 2.04e-03 0.01 5 -75.79766157 -0.00073612 2.07e-04 0.01 6 -75.79777325 -0.00011169 2.32e-05 0.01 7 -75.79779056 -0.00001730 1.74e-06 0.01 8 -75.79779178 -0.00000122 1.23e-07 0.01 9 -75.79779187 -0.00000009 5.26e-09 0.02 10 -75.79779187 -0.00000000 3.07e-10 0.02 11 -75.79779187 -0.00000000 1.86e-11 0.02 DF-UHF energy: -75.79779187177577 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... Generating integrals Number of orbitals: 13 Number of electrons: 11 Spin: 1 Number of orbitals: 13 Occupied α orbitals:[1, 2, 3, 4, 5, 6] Occupied β orbitals:[1, 2, 3, 4, 5] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Freezing 1 occupied orbitals norbs: 12 Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Reference energy: -75.7977918717758 ═══════════════════════════════════════════════════════════════ Number of orbitals: 12 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Occupied α orbital energies: [-1.0171217094535825, -0.3432582545058022, -0.2566018616174687, -0.173114715066498, 0.17022764581756827] Occupied β orbital energies: [-0.9681776462987124, -0.3348586777694648, -0.22077775652437243, -0.1569924109684946] Time for fock matrix: 0.00 UHF energy: -75.797791871776 Time for UHF energy: 0.00 Setting up CIPHI (lightweight context)... ====================================================================== CIPHI - Selected CI via Perturbation, Heat-Bath and Iterations ====================================================================== Target selection: 1000000 Selection threshold (ε): 0.0005 PT2 threshold (εₚₜ₂): 1.0e-6 Number of states (nstates): 2 Multi-state selection: State-maximum probability ====================================================================== Setup - Pre-computing double excitation matrix elements Computing and sorting |H(rs ← pq)| for all orbital pairs... Stored 66 (p,q) pairs with 762 total (r,s) triplets Maximum |H_doub|: 0.17047930798261388 Initialization (Small-Space Method) Using small-space Hamiltonian for multi-state initial guess Small-Space Initial Guess Generation Adaptive sizing: max(100, sqrt(1000000), 5×2) = 1000 Small-space energies (electronic): State 1: -75.9032159573155 Hartree (electronic: -23.488078357977948) State 2: -75.75158851069841 Hartree (electronic: -23.336450911360856) Small-space initial guess: Space size: 1000 determinants Initial energies (2 states): State 1: -75.9032159573155 Hartree State 2: -75.75158851069841 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1000 determinants Energies (2 states): State 1: -75.90321595731547 Hartree State 2: -75.7515885086276 Hartree ΔE (max): 75.90321595731547 State 1: 75.90321595731547 State 2: 75.7515885086276 Generated 14611 candidate determinants |T₂|²(PT2) = 0.010563084721372254 Generated 11666 candidate determinants |T₂|²(PT2) = 0.04264667942691215 PT2 corrections: State 1: -0.03946398608263158 ± 0.0 Hartree State 2: -0.11754311271936639 ± 0.0 Hartree Selected 2769 new determinants CIPHI Iteration 2: Current space size: 3769 determinants Energies (2 states): State 1: -75.9383779688911 Hartree State 2: -75.8463078671495 Hartree ΔE (max): 0.09471935852189972 State 1: 0.03516201157563614 State 2: 0.09471935852189972 Generated 19296 candidate determinants |T₂|²(PT2) = 0.0005125856563661296 Generated 21000 candidate determinants |T₂|²(PT2) = 0.0010835636261582314 PT2 corrections: State 1: -0.0028197090965813476 ± -5.526360962567061e-5 Hartree State 2: -0.005658744354083929 ± -3.9229213343741114e-6 Hartree Selected 1453 new determinants CIPHI Iteration 3: Current space size: 5222 determinants Energies (2 states): State 1: -75.93921153998494 Hartree State 2: -75.84954347561526 Hartree ΔE (max): 0.0032356084657578776 State 1: 0.0008335710938354168 State 2: 0.0032356084657578776 Generated 4015 candidate determinants |T₂|²(PT2) = 0.00011412392296308887 Generated 9130 candidate determinants |T₂|²(PT2) = 0.000217761744472096 PT2 corrections: State 1: -0.08763873873063144 ± -0.08699880660137062 Hartree State 2: -0.028696741912090724 ± -0.027526270860013 Hartree Selected 55 new determinants CIPHI Iteration 4: Current space size: 5277 determinants Energies (2 states): State 1: -75.93922656247523 Hartree State 2: -75.84959061333038 Hartree ΔE (max): 4.713771511433151e-5 State 1: 1.5022490288174595e-5 State 2: 4.713771511433151e-5 Generated 142 candidate determinants |T₂|²(PT2) = 4.717635411530471e-6 Generated 412 candidate determinants |T₂|²(PT2) = 1.4203512215169989e-5 PT2 corrections: State 1: -0.17199840915206577 ± -0.17197401175103766 Hartree State 2: -0.18152248133770105 ± -0.1814472935801089 Hartree Selected 2 new determinants CIPHI Iteration 5: Current space size: 5279 determinants Energies (2 states): State 1: -75.93922656278384 Hartree State 2: -75.8495927881501 Hartree ΔE (max): 2.1748197269744196e-6 State 1: 3.086171318500419e-10 State 2: 2.1748197269744196e-6 Generated 0 candidate determinants |T₂|²(PT2) = 0.0 Generated 24 candidate determinants |T₂|²(PT2) = 7.687895930714794e-7 PT2 corrections: State 1: -0.1727334350382355 ± -0.1727334350382355 Hartree State 2: -0.18324660295768755 ± -0.1832418625672049 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 6: Current space size: 5279 determinants Energies (2 states): State 1: -75.93922656278384 Hartree State 2: -75.84959278815447 Hartree ΔE (max): 4.362732397567015e-12 State 1: 0.0 State 2: 4.362732397567015e-12 ✓ Converged! max(ΔE) = 4.362732397567015e-12 < 1.0e-6 Final diagonalization with 5279 determinants... ====================================================================== CIPHI Complete! Electronic energies (2 states): State 1: -23.524088963446296 Hartree State 2: -23.43445518881692 Hartree Nuclear repulsion: -52.41513759933755 Hartree Total energies: State 1: -75.93922656278384 Hartree State 2: -75.84959278815447 Hartree Final space size: 5279 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.524088963446296, -23.43445518881692] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 5279 determinants State 1: Generated 51557 candidate determinants |T₂|²(PT2) = 0.0003408697134390332 PT2 correction: -0.0017844110357189188 ± -6.803034268772132e-9 Ha Total energy (VAR+PT2): -23.525873374482014 ± -6.803034268772132e-9 Ha ====================================================================== State 2: Generated 54156 candidate determinants |T₂|²(PT2) = 0.0003455649883257397 PT2 correction: -0.0017966382117236737 ± -7.0642104223034e-9 Ha Total energy (VAR+PT2): -23.43625182702864 ± -7.0642104223034e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -75.93922656278384 Ha PT2 correction: -0.0017844110357189188 ± -6.803034268772132e-9 Ha Total (VAR+PT2): -75.94101097381956 ± -6.803034268772132e-9 Ha Final Energies (Excited States): State 2: -75.8513894263662 ± -7.0642104223034e-9 Ha Time for CIPHI: 1.92 CIPHI correlation energy: -0.141434691008 CIPHI total energy: -75.939226562784 CIPHI corrected correlation energy: -0.143219102044 CIPHI corrected total energy: -75.941010973820 Time for CIPHI: 1.92 ═══════════════════════════════════════════════════════════════ CIPHI Multi-root energies (UHF): -75.93922656278384 === CIPHI UHF Tests Passed === === Testing CIPHI with RHF xTC === ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ using Test using ElemCo @testset "CIPHI - RHF Similarity-Transformed Systems" begin println("\n=== Testing CIPHI with RHF xTC ===") epsilon = 1.e-6 E_CIPHI_test = -76.379229376455 E_CIPHI_PT2_test = -76.379775159873 @print_input fcidump = joinpath(@__DIR__,"files","H2O_ST1_SWAP.FCIDUMP") @set ciphi use_mp2=true epsilon=1.e-4 energies = @ciphi @test haskey(energies, "CIPHI") E_ciphi = energies["CIPHI"] println("CIPHI Energy (H2O, RHF, ST): $E_ciphi") @test abs(E_ciphi - E_CIPHI_test) < epsilon @test abs(E_ciphi + energies["CIPHI-correction"] - E_CIPHI_PT2_test) < epsilon println("\n=== CIPHI RHF Similarity-Transformed Tests Passed ===\n") end ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ FCIDump: /home/pkgeval/.julia/packages/ElemCo/HTxfI/test/files/H2O_ST1_SWAP.FCIDUMP Non-Hermitian Geometry or basis changed, the integrals will be regenerated. 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-mpfit") FCIDump: /home/pkgeval/.julia/packages/ElemCo/HTxfI/test/files/H2O_ST1_SWAP.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 Setting up CIPHI (lightweight context)... ====================================================================== CIPHI - Selected CI via Perturbation, Heat-Bath and Iterations ====================================================================== Target selection: 1000000 Selection threshold (ε): 0.0001 PT2 threshold (εₚₜ₂): 1.0e-6 Number of states (nstates): 1 ====================================================================== Setup - Pre-computing double excitation matrix elements Computing and sorting |H(rs ← pq)| for all orbital pairs... Stored 276 (p,q) pairs with 16050 total (r,s) triplets Maximum |H_doub|: 0.22934324619759586 Initialization (HF Reference) Starting from HF reference determinant HF reference energy: -76.29801430495264 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1 determinants Energy: -76.29801430495264 Hartree ΔE: 76.29801430495264 Generated 3391 candidate determinants |T₂|²(PT2) = 0.00817584554229297 Selected 2202 new determinants CIPHI Iteration 2: Current space size: 2203 determinants Energy: -76.37899041699984 Hartree ΔE: 0.08097611204719612 Generated 364151 candidate determinants |T₂|²(PT2) = 5.9193419992991476e-5 Selected 687 new determinants CIPHI Iteration 3: Current space size: 2890 determinants Energy: -76.37921181350258 Hartree ΔE: 0.0002213965027380027 Generated 8687 candidate determinants |T₂|²(PT2) = 1.0057684782243217e-5 Selected 36 new determinants CIPHI Iteration 4: Current space size: 2926 determinants Energy: -76.3792271805068 Hartree ΔE: 1.5367004223776348e-5 Generated 215 candidate determinants |T₂|²(PT2) = 4.3724625655112426e-7 Selected 2 new determinants CIPHI Iteration 5: Current space size: 2928 determinants Energy: -76.3792273443286 Hartree ΔE: 1.638217952404375e-7 ✓ Converged! max(ΔE) = 1.638217952404375e-7 < 1.0e-6 Refresh perturbative selection: Remaining steps: 1 Generated 365645 candidate determinants |T₂|²(PT2) = 4.275898424764153e-5 Selected 3 new determinants CIPHI Iteration 6: Current space size: 2931 determinants Energy: -76.3792293764548 Hartree ΔE: 2.032126204198903e-6 Generated 17 candidate determinants |T₂|²(PT2) = 3.135990172189363e-8 Selected 0 new determinants No new determinants selected. Converged. Final diagonalization with 2931 determinants... ====================================================================== CIPHI Complete! Electronic energy: -85.68971789057532 Hartree Nuclear repulsion: 9.310488514120522 Hartree Total energy: -76.3792293764548 Hartree Final space size: 2931 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-85.68971789057532] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 2931 determinants State 1: Generated 390865 candidate determinants |T₂|²(PT2) = 4.350794504912989e-5 PT2 correction: -0.0005457834163151629 ± 1.3008315317445013e-6 Ha Total energy (VAR+PT2): -85.69026367399164 ± 1.3008315317445013e-6 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.3792293764548 Ha PT2 correction: -0.0005457834163151629 ± 1.3008315317445013e-6 Ha Total (VAR+PT2): -76.37977515987112 ± 1.3008315317445013e-6 Ha Time for CIPHI: 5.75 CIPHI correlation energy: -0.081215071502 CIPHI total energy: -76.379229376455 CIPHI corrected correlation energy: -0.081760854919 CIPHI corrected total energy: -76.379775159871 Time for CIPHI: 5.75 ═══════════════════════════════════════════════════════════════ CIPHI Energy (H2O, RHF, ST): -76.3792293764548 === CIPHI RHF Similarity-Transformed Tests Passed === === Testing CIPHI Store/Restart === ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ using Test using ElemCo @testset "CIPHI - Store/Restart" begin println("\n=== Testing CIPHI Store/Restart ===") epsilon = 1.e-8 # Tolerance for comparing essentially identical calculations epsilon_energy = 1.e-5 # Standard tolerance for energy comparisons (allows for small selection differences) @print_input 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"=>"6-31g", "jkfit"=>"vtz-jkfit", "mpfit"=>"vtz-mpfit") @dfhf #========================================================================== Test 1: Basic single-state store and restart with pt2_only (exact match) ===========================================================================# @testset "Single-state store/restart (pt2_only)" begin println("\n--- Test 1: Single-state store/restart (pt2_only) ---") # First calculation: store determinants energies1 = @ciphi begin @set wf store="ciphi_test1.h5" @set ciphi epsilon=1.e-3 nstates=1 end E1_var = energies1["CIPHI"] E1_corr = energies1["CIPHI-correction"] println("First run - Variational: $E1_var, PT2 correction: $E1_corr") # Second calculation: restart with pt2_only (should give identical result) energies2 = @ciphi begin @set wf start="ciphi_test1.h5" @set ciphi epsilon=1.e-3 nstates=1 pt2_only=true end E2_var = energies2["CIPHI"] E2_corr = energies2["CIPHI-correction"] println("Restart (pt2_only) - Variational: $E2_var, PT2 correction: $E2_corr") # Energies should be identical (same space, pt2_only) @test abs(E1_var - E2_var) < epsilon @test abs(E1_corr - E2_corr) < epsilon println("✓ Single-state store/restart (pt2_only): energies match") # Cleanup @deletefile("ciphi_test1.h5") end #========================================================================== Test 2: Multi-state store and restart with pt2_only (exact match) ===========================================================================# @testset "Multi-state store/restart (pt2_only)" begin println("\n--- Test 2: Multi-state store/restart (pt2_only) ---") # First calculation: store determinants for 3 states energies1 = @ciphi begin @set wf store="ciphi_test2.h5" @set ciphi epsilon=5.e-4 nstates=3 end E1_gs = energies1["CIPHI"] E1_omega1 = energies1["ω1"] E1_omega2 = energies1["ω2"] println("First run - GS: $E1_gs, ω1: $E1_omega1, ω2: $E1_omega2") # Second calculation: restart with pt2_only (exact match) energies2 = @ciphi begin @set wf start="ciphi_test2.h5" @set ciphi epsilon=5.e-4 nstates=3 pt2_only=true end E2_gs = energies2["CIPHI"] E2_omega1 = energies2["ω1"] E2_omega2 = energies2["ω2"] println("Restart (pt2_only) - GS: $E2_gs, ω1: $E2_omega1, ω2: $E2_omega2") # All state energies should match exactly @test abs(E1_gs - E2_gs) < epsilon @test abs(E1_omega1 - E2_omega1) < epsilon @test abs(E1_omega2 - E2_omega2) < epsilon println("✓ Multi-state store/restart (pt2_only): all state energies match") # Cleanup @deletefile("ciphi_test2.h5") @deletefile("ciphi_test2_state2.h5") @deletefile("ciphi_test2_state3.h5") end #========================================================================== Test 3: Restart with tighter threshold (warm start) ===========================================================================# @testset "Warm start with tighter threshold" begin println("\n--- Test 3: Warm start with tighter threshold ---") # First calculation: loose threshold energies1 = @ciphi begin @set wf store="ciphi_test3.h5" @set ciphi epsilon=1.e-3 nstates=2 end E1_var = energies1["CIPHI"] println("First run (ε=1e-3) - Energy: $E1_var") # Second calculation: restart with tighter threshold energies2 = @ciphi begin @set wf start="ciphi_test3.h5" @set ciphi epsilon=3.e-4 nstates=2 end E2_var = energies2["CIPHI"] println("Restart run (ε=3e-4) - Energy: $E2_var") # Energy should improve with tighter threshold @test E2_var < E1_var @test abs(E2_var - E1_var) > 1e-4 # Significant improvement expected println("✓ Warm start: energy improved from $E1_var to $E2_var") # Cleanup @deletefile("ciphi_test3.h5") @deletefile("ciphi_test3_state2.h5") end #========================================================================== Test 4: pt2_only mode ===========================================================================# @testset "PT2-only mode" begin println("\n--- Test 4: PT2-only mode ---") # First calculation: full CIPHI with store energies1 = @ciphi begin @set wf store="ciphi_test4.h5" @set ciphi epsilon=1.e-3 nstates=2 end E1_var = energies1["CIPHI"] E1_corr = energies1["CIPHI-correction"] E1_total = E1_var + E1_corr println("Full CIPHI - Var: $E1_var, PT2: $E1_corr, Total: $E1_total") # Second calculation: pt2_only mode (skip variational iterations) energies2 = @ciphi begin @set wf start="ciphi_test4.h5" @set ciphi pt2_only=true nstates=2 end E2_var = energies2["CIPHI"] E2_corr = energies2["CIPHI-correction"] E2_total = E2_var + E2_corr println("PT2-only - Var: $E2_var, PT2: $E2_corr, Total: $E2_total") # Energies should be identical @test abs(E1_var - E2_var) < epsilon @test abs(E1_corr - E2_corr) < epsilon @test abs(E1_total - E2_total) < epsilon println("✓ PT2-only mode: energies match full calculation") # Cleanup @deletefile("ciphi_test4.h5") @deletefile("ciphi_test4_state2.h5") end #========================================================================== Test 5: pt2_only with different epsilon_pt2 ===========================================================================# @testset "PT2-only with different thresholds" begin println("\n--- Test 5: PT2-only with different epsilon_pt2 ---") # First calculation: store determinants energies1 = @ciphi begin @set wf store="ciphi_test5.h5" @set ciphi epsilon=5.e-4 epsilon_pt2=1.e-6 end E1_corr = energies1["CIPHI-correction"] println("Original PT2 (ε_pt2=1e-6): $E1_corr") # Second calculation: pt2_only with tighter epsilon_pt2 energies2 = @ciphi begin @set wf start="ciphi_test5.h5" @set ciphi pt2_only=true epsilon_pt2=1.e-8 end E2_corr = energies2["CIPHI-correction"] println("PT2-only (ε_pt2=1e-8): $E2_corr") # PT2 corrections should be similar but may differ slightly due to threshold @test abs(E1_corr - E2_corr) < 1e-5 # Should be close but not identical println("✓ PT2-only with different threshold: corrections are consistent") # Cleanup @deletefile("ciphi_test5.h5") end #========================================================================== Test 6: pt2_only requires restart (error handling) ===========================================================================# @testset "PT2-only error handling" begin println("\n--- Test 6: PT2-only error handling ---") # pt2_only without restart should throw an error @test_throws ErrorException @ciphi begin @set ciphi pt2_only=true end println("✓ PT2-only without restart correctly throws error") end #========================================================================== Test 7: Store and restart across different nstates (pt2_only for exact match) ===========================================================================# @testset "Restart with different nstates" begin println("\n--- Test 7: Restart with different nstates ---") # First calculation: 3 states energies1 = @ciphi begin @set wf store="ciphi_test7.h5" @set ciphi epsilon=5.e-4 nstates=3 end E1_gs = energies1["CIPHI"] println("First run (3 states) - GS: $E1_gs") # Second calculation: restart with pt2_only, request only 2 states # Using pt2_only ensures we get exact match on the same determinant space energies2 = @ciphi begin @set wf start="ciphi_test7.h5" @set ciphi epsilon=5.e-4 nstates=2 pt2_only=true end E2_gs = energies2["CIPHI"] println("Restart (pt2_only, 2 states) - GS: $E2_gs") # Ground state energy should be identical (same determinant space, pt2_only) @test abs(E1_gs - E2_gs) < epsilon println("✓ Restart with different nstates: ground state energies match") # Cleanup @deletefile("ciphi_test7.h5") @deletefile("ciphi_test7_state2.h5") @deletefile("ciphi_test7_state3.h5") end #========================================================================== Test 8: Chain of restarts (A -> B -> C) ===========================================================================# @testset "Chain of restarts" begin println("\n--- Test 8: Chain of restarts ---") # First calculation: very loose threshold energies_a = @ciphi begin @set wf store="ciphi_chain_a.h5" @set ciphi epsilon=2.e-3 end E_a = energies_a["CIPHI"] println("Chain A (ε=2e-3): $E_a") # Second calculation: restart from A, use medium threshold, store as B energies_b = @ciphi begin @set wf start="ciphi_chain_a.h5" store="ciphi_chain_b.h5" @set ciphi epsilon=1.e-3 end E_b = energies_b["CIPHI"] println("Chain B (ε=1e-3): $E_b") # Third calculation: restart from B, use tight threshold energies_c = @ciphi begin @set wf start="ciphi_chain_b.h5" @set ciphi epsilon=5.e-4 end E_c = energies_c["CIPHI"] println("Chain C (ε=5e-4): $E_c") # Energy should monotonically decrease @test E_b < E_a @test E_c < E_b println("✓ Chain of restarts: energies improve monotonically") println(" $E_a -> $E_b -> $E_c") # Cleanup @deletefile("ciphi_chain_a.h5") @deletefile("ciphi_chain_b.h5") end #========================================================================== Test 9: Verify warm restart can only improve or maintain energy ===========================================================================# @testset "Warm restart energy improvement" begin println("\n--- Test 9: Warm restart energy improvement ---") # Store determinants with 2 states energies1 = @ciphi begin @set wf store="ciphi_test9.h5" @set ciphi epsilon=5.e-4 nstates=2 end E1_gs = energies1["CIPHI"] E1_omega = energies1["ω1"] println("Original - GS: $E1_gs, ω1: $E1_omega") # Restart with same parameters - may add more determinants, energy can only improve energies2 = @ciphi begin @set wf start="ciphi_test9.h5" @set ciphi epsilon=5.e-4 nstates=2 end E2_gs = energies2["CIPHI"] E2_omega = energies2["ω1"] println("Warm restart - GS: $E2_gs, ω1: $E2_omega") # Energy should improve or stay the same (variational principle) @test E2_gs <= E1_gs + epsilon # Excitation energies should be consistent within tolerance @test abs(E1_omega - E2_omega) < epsilon_energy println("✓ Warm restart: energy improved or maintained") # Cleanup @deletefile("ciphi_test9.h5") @deletefile("ciphi_test9_state2.h5") end println("\n=== CIPHI Store/Restart Tests Passed ===\n") end ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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" => "6-31g", "jkfit" => "vtz-jkfit", "mpfit" => "vtz-mpfit") ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 13 Number of electrons: 10 Spin: 0 Number of orbitals: 13 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 -75.70610202 -75.70610202 1.18e+00 0.00 2 -75.96520415 -0.25910212 3.56e-02 0.00 3 -75.97907527 -0.01387113 1.57e-03 0.00 4 -75.97984004 -0.00076477 4.65e-04 0.01 5 -75.98000444 -0.00016439 1.15e-05 0.01 6 -75.98001769 -0.00001326 4.13e-07 0.02 7 -75.98001808 -0.00000039 3.58e-09 0.02 8 -75.98001809 -0.00000000 1.89e-10 0.02 9 -75.98001809 -0.00000000 2.90e-12 0.02 DF-HF energy: -75.98001808811502 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... --- Test 1: Single-state store/restart (pt2_only) --- Generating integrals Number of orbitals: 13 Number of electrons: 10 Spin: 0 Number of orbitals: 13 Occupied orbitals:[1, 2, 3, 4, 5] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Freezing 1 occupied orbitals Number of fitting functions in mpfit: 141 Number of fitting functions in mpfit after Cholesky: 141 norbs: 12 Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Reference energy: -75.98001808811505 ═══════════════════════════════════════════════════════════════ Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767868, -0.6860867784998655, -0.5552650827546985, -0.49956172054108267] Time for fock matrix: 0.00 HF energy: -75.980018088115 Time for HF energy: 0.00 Setting up CIPHI (lightweight context)... ====================================================================== CIPHI - Selected CI via Perturbation, Heat-Bath and Iterations ====================================================================== Target selection: 1000000 Selection threshold (ε): 0.001 PT2 threshold (εₚₜ₂): 1.0e-6 Number of states (nstates): 1 ====================================================================== Setup - Pre-computing double excitation matrix elements Computing and sorting |H(rs ← pq)| for all orbital pairs... Stored 66 (p,q) pairs with 762 total (r,s) triplets Maximum |H_doub|: 0.19752314593682183 Initialization (HF Reference) Starting from HF reference determinant HF reference energy: -75.98001808811503 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1 determinants Energy: -75.98001808811503 Hartree ΔE: 75.98001808811503 Generated 380 candidate determinants |T₂|²(PT2) = 0.07302723925678396 PT2 correction: -0.1758474417303802 ± 0.0 Hartree Selected 332 new determinants CIPHI Iteration 2: Current space size: 333 determinants Energy: -76.1118273802955 Hartree ΔE: 0.13180929218046344 Generated 10534 candidate determinants |T₂|²(PT2) = 0.0024302288137937954 PT2 correction: -0.009055300829784023 ± 0.0 Hartree Selected 398 new determinants CIPHI Iteration 3: Current space size: 731 determinants Energy: -76.11625154706778 Hartree ΔE: 0.004424166772281524 Generated 5235 candidate determinants |T₂|²(PT2) = 0.0006109734763217709 PT2 correction: -0.007850737393427239 ± -0.0048552484092413 Hartree Selected 62 new determinants CIPHI Iteration 4: Current space size: 793 determinants Energy: -76.11651695332817 Hartree ΔE: 0.00026540626039661674 Generated 748 candidate determinants |T₂|²(PT2) = 0.00010221855745503827 PT2 correction: -0.15430120624713947 ± -0.15380506028188126 Hartree Selected 7 new determinants CIPHI Iteration 5: Current space size: 800 determinants Energy: -76.1165516756824 Hartree ΔE: 3.472235422918857e-5 Generated 112 candidate determinants |T₂|²(PT2) = 1.7229145881793906e-5 PT2 correction: -0.16590781372600202 ± -0.16581728871680515 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 6: Current space size: 800 determinants Energy: -76.1165516756824 Hartree ΔE: 0.0 ✓ Converged! max(ΔE) = 0.0 < 1.0e-6 Final diagonalization with 800 determinants... ====================================================================== CIPHI Complete! Electronic energy: -23.701348071171818 Hartree Nuclear repulsion: -52.41520360451058 Hartree Total energy: -76.1165516756824 Hartree Final space size: 800 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.701348071171818] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 800 determinants State 1: Generated 27997 candidate determinants |T₂|²(PT2) = 0.0007267456574824839 PT2 correction: -0.0037771602001158773 ± -1.9399141070742656e-9 Ha Total energy (VAR+PT2): -23.705125231371934 ± -1.9399141070742656e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.1165516756824 Ha PT2 correction: -0.0037771602001158773 ± -1.9399141070742656e-9 Ha Total (VAR+PT2): -76.12032883588252 ± -1.9399141070742656e-9 Ha Time for CIPHI: 0.96 Storing determinants (state 1) to ciphi_test1.h5 ... Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Opening dump file wf.h5 for reading ... Fetching orbital energies ... Opening dump file wf.h5 for reading ... Fetching orbital occupations ... Dumping orbitals ... CIPHI correlation energy: -0.136533587567 CIPHI total energy: -76.116551675682 CIPHI corrected correlation energy: -0.140310747767 CIPHI corrected total energy: -76.120328835883 Time for CIPHI: 0.97 ═══════════════════════════════════════════════════════════════ First run - Variational: -76.1165516756824, PT2 correction: -0.0037771602001158773 Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767868, -0.6860867784998655, -0.5552650827546985, -0.49956172054108267] Time for fock matrix: 0.00 HF energy: -75.980018088115 Time for HF energy: 0.00 Setting up CIPHI (lightweight context)... Fetching determinants (state 1) from ciphi_test1.h5 ... ====================================================================== CIPHI - Selected CI via Perturbation, Heat-Bath and Iterations ====================================================================== Target selection: 1000000 Selection threshold (ε): 0.001 PT2 threshold (εₚₜ₂): 1.0e-6 Number of states (nstates): 1 ====================================================================== Setup - Pre-computing double excitation matrix elements Computing and sorting |H(rs ← pq)| for all orbital pairs... Stored 66 (p,q) pairs with 762 total (r,s) triplets Maximum |H_doub|: 0.19752314593682183 Initialization (Restart from stored determinants) Loading 800 determinants from previous calculation Using stored CI coefficients as warm start Initial energies from restart: State 1: -76.1165516756824 Hartree PT2-only mode: Skipping variational CIPHI iterations Final diagonalization with 800 determinants... ====================================================================== CIPHI Complete! Electronic energy: -23.701348071171818 Hartree Nuclear repulsion: -52.41520360451058 Hartree Total energy: -76.1165516756824 Hartree Final space size: 800 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.701348071171818] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 800 determinants State 1: Generated 27997 candidate determinants |T₂|²(PT2) = 0.0007267456574824839 PT2 correction: -0.0037771602001158773 ± -1.9399141070742656e-9 Ha Total energy (VAR+PT2): -23.705125231371934 ± -1.9399141070742656e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.1165516756824 Ha PT2 correction: -0.0037771602001158773 ± -1.9399141070742656e-9 Ha Total (VAR+PT2): -76.12032883588252 ± -1.9399141070742656e-9 Ha Time for CIPHI: 1.18 CIPHI correlation energy: -0.136533587567 CIPHI total energy: -76.116551675682 CIPHI corrected correlation energy: -0.140310747767 CIPHI corrected total energy: -76.120328835883 Time for CIPHI: 1.19 ═══════════════════════════════════════════════════════════════ Restart (pt2_only) - Variational: -76.1165516756824, PT2 correction: -0.0037771602001158773 ✓ Single-state store/restart (pt2_only): energies match --- Test 2: Multi-state store/restart (pt2_only) --- Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767868, -0.6860867784998655, -0.5552650827546985, -0.49956172054108267] Time for fock matrix: 0.00 HF energy: -75.980018088115 Time for HF energy: 0.00 Setting up CIPHI (lightweight context)... ====================================================================== CIPHI - Selected CI via Perturbation, Heat-Bath and Iterations ====================================================================== Target selection: 1000000 Selection threshold (ε): 0.0005 PT2 threshold (εₚₜ₂): 1.0e-6 Number of states (nstates): 3 Multi-state selection: State-maximum probability ====================================================================== Setup - Pre-computing double excitation matrix elements Computing and sorting |H(rs ← pq)| for all orbital pairs... Stored 66 (p,q) pairs with 762 total (r,s) triplets Maximum |H_doub|: 0.19752314593682183 Initialization (Small-Space Method) Using small-space Hamiltonian for multi-state initial guess Small-Space Initial Guess Generation Adaptive sizing: max(100, sqrt(1000000), 5×3) = 1000 Small-space energies (electronic): State 1: -76.0844373694258 Hartree (electronic: -23.66923376491522) State 2: -75.77445958882664 Hartree (electronic: -23.359255984316068) State 3: -75.74759911971427 Hartree (electronic: -23.332395515203693) Small-space initial guess: Space size: 1000 determinants Initial energies (3 states): State 1: -76.0844373694258 Hartree State 2: -75.77445958882664 Hartree State 3: -75.74759911971427 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1000 determinants Energies (3 states): State 1: -76.08443736942577 Hartree State 2: -75.77445958874293 Hartree State 3: -75.74759911593678 Hartree ΔE (max): 76.08443736942577 State 1: 76.08443736942577 State 2: 75.77445958874293 State 3: 75.74759911593678 Generated 11718 candidate determinants |T₂|²(PT2) = 0.00965224412442383 Generated 11404 candidate determinants |T₂|²(PT2) = 0.025385266716164347 Generated 11186 candidate determinants |T₂|²(PT2) = 0.025722451354713766 PT2 corrections: State 1: -0.03707098490497688 ± 0.0 Hartree State 2: -0.07840684437176 ± 0.0 Hartree State 3: -0.07847577282113498 ± 0.0 Hartree Selected 3091 new determinants CIPHI Iteration 2: Current space size: 4091 determinants Energies (3 states): State 1: -76.1178690727403 Hartree State 2: -75.84985581427733 Hartree State 3: -75.82245170839704 Hartree ΔE (max): 0.07539622553440495 State 1: 0.033431703314533934 State 2: 0.07539622553440495 State 3: 0.07485259246026033 Generated 14939 candidate determinants |T₂|²(PT2) = 0.0004622378616434562 Generated 22800 candidate determinants |T₂|²(PT2) = 0.0005883136606615538 Generated 22680 candidate determinants |T₂|²(PT2) = 0.0006008870764592363 PT2 corrections: State 1: -0.002622896811611207 ± -3.666913165816888e-5 Hartree State 2: -0.003069001466121442 ± -2.418232441616652e-6 Hartree State 3: -0.003104530769734975 ± -1.8984882710831158e-6 Hartree Selected 1024 new determinants CIPHI Iteration 3: Current space size: 5115 determinants Energies (3 states): State 1: -76.11872513816299 Hartree State 2: -75.85109060294641 Hartree State 3: -75.82371296269064 Hartree ΔE (max): 0.0012612542935954707 State 1: 0.0008560654226812403 State 2: 0.0012347886690804444 State 3: 0.0012612542935954707 Generated 4483 candidate determinants |T₂|²(PT2) = 0.00014552141252109694 Generated 7392 candidate determinants |T₂|²(PT2) = 0.00019602450573561684 Generated 7616 candidate determinants |T₂|²(PT2) = 0.00020705138390154622 PT2 corrections: State 1: -0.06392103091008887 ± -0.06310312068543474 Hartree State 2: -0.12022078445196846 ± -0.11912021821029527 Hartree State 3: -0.11723800879696883 ± -0.11609526463686705 Hartree Selected 96 new determinants CIPHI Iteration 4: Current space size: 5211 determinants Energies (3 states): State 1: -76.11876181573629 Hartree State 2: -75.85115450227887 Hartree State 3: -75.82377886662013 Hartree ΔE (max): 6.590392949590296e-5 State 1: 3.667757330561017e-5 State 2: 6.389933245998236e-5 State 3: 6.590392949590296e-5 Generated 318 candidate determinants |T₂|²(PT2) = 1.2609115589116424e-5 Generated 748 candidate determinants |T₂|²(PT2) = 2.2271998490410563e-5 Generated 758 candidate determinants |T₂|²(PT2) = 1.927616638944867e-5 PT2 corrections: State 1: -0.16627922588686692 ± -0.1662124735293899 Hartree State 2: -0.2371826604927118 ± -0.23705940893467817 Hartree State 3: -0.24358160971744222 ± -0.24347290572230265 Hartree Selected 6 new determinants CIPHI Iteration 5: Current space size: 5217 determinants Energies (3 states): State 1: -76.11876589520007 Hartree State 2: -75.8511573345408 Hartree State 3: -75.82378183683272 Hartree ΔE (max): 4.079463778339232e-6 State 1: 4.079463778339232e-6 State 2: 2.832261927210311e-6 State 3: 2.9702125914354838e-6 Generated 38 candidate determinants |T₂|²(PT2) = 1.6314028566642688e-6 Generated 28 candidate determinants |T₂|²(PT2) = 4.4086044794419475e-7 Generated 28 candidate determinants |T₂|²(PT2) = 5.114486691114558e-7 PT2 corrections: State 1: -0.16771877429413629 ± -0.16771033394580132 Hartree State 2: -0.24349886491810188 ± -0.24349642703941207 Hartree State 3: -0.24862639333015674 ± -0.24862359582037427 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 6: Current space size: 5217 determinants Energies (3 states): State 1: -76.11876589520216 Hartree State 2: -75.85115733454506 Hartree State 3: -75.82378183683612 Hartree ΔE (max): 4.263256414560601e-12 State 1: 2.0889956431346945e-12 State 2: 4.263256414560601e-12 State 3: 3.396394276933279e-12 ✓ Converged! max(ΔE) = 4.263256414560601e-12 < 1.0e-6 Final diagonalization with 5217 determinants... ====================================================================== CIPHI Complete! Electronic energies (3 states): State 1: -23.703562290691586 Hartree State 2: -23.435953730034477 Hartree State 3: -23.408578232325535 Hartree Nuclear repulsion: -52.41520360451058 Hartree Total energies: State 1: -76.11876589520216 Hartree State 2: -75.85115733454506 Hartree State 3: -75.82378183683612 Hartree Final space size: 5217 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.703562290691586, -23.435953730034477, -23.408578232325535] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 5217 determinants State 1: Generated 35798 candidate determinants |T₂|²(PT2) = 0.00026686247611168326 PT2 correction: -0.001472312236926175 ± -4.979685255096048e-9 Ha Total energy (VAR+PT2): -23.705034602928514 ± -4.979685255096048e-9 Ha ====================================================================== State 2: Generated 41536 candidate determinants |T₂|²(PT2) = 0.00036124391577221107 PT2 correction: -0.0019981527084443488 ± -3.8049076442008984e-9 Ha Total energy (VAR+PT2): -23.437951882742922 ± -3.8049076442008984e-9 Ha ====================================================================== State 3: Generated 41562 candidate determinants |T₂|²(PT2) = 0.0003573547298230006 PT2 correction: -0.0019687862370320604 ± -3.741048162974965e-9 Ha Total energy (VAR+PT2): -23.410547018562568 ± -3.741048162974965e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11876589520216 Ha PT2 correction: -0.001472312236926175 ± -4.979685255096048e-9 Ha Total (VAR+PT2): -76.12023820743909 ± -4.979685255096048e-9 Ha Final Energies (Excited States): State 2: -75.8531554872535 ± -3.8049076442008984e-9 Ha State 3: -75.82575062307315 ± -3.741048162974965e-9 Ha Time for CIPHI: 2.56 Storing determinants (state 1) to ciphi_test2.h5 ... Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Opening dump file wf.h5 for reading ... Fetching orbital energies ... Opening dump file wf.h5 for reading ... Fetching orbital occupations ... Dumping orbitals ... Storing determinants (state 2) to ciphi_test2_state2.h5 ... Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Opening dump file wf.h5 for reading ... Fetching orbital energies ... Opening dump file wf.h5 for reading ... Fetching orbital occupations ... Dumping orbitals ... Storing determinants (state 3) to ciphi_test2_state3.h5 ... Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Opening dump file wf.h5 for reading ... Fetching orbital energies ... Opening dump file wf.h5 for reading ... Fetching orbital occupations ... Dumping orbitals ... CIPHI correlation energy: -0.138747807087 CIPHI total energy: -76.118765895202 CIPHI corrected correlation energy: -0.140220119324 CIPHI corrected total energy: -76.120238207439 Time for CIPHI: 2.66 ═══════════════════════════════════════════════════════════════ First run - GS: -76.11876589520216, ω1: 0.26760856065709504, ω2: 0.29498405836604036 Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767868, -0.6860867784998655, -0.5552650827546985, -0.49956172054108267] Time for fock matrix: 0.00 HF energy: -75.980018088115 Time for HF energy: 0.00 Setting up CIPHI (lightweight context)... Fetching determinants (state 1) from ciphi_test2.h5 ... Fetching determinants (state 2) from ciphi_test2_state2.h5 ... Fetching determinants (state 3) from ciphi_test2_state3.h5 ... ====================================================================== CIPHI - Selected CI via Perturbation, Heat-Bath and Iterations ====================================================================== Target selection: 1000000 Selection threshold (ε): 0.0005 PT2 threshold (εₚₜ₂): 1.0e-6 Number of states (nstates): 3 Multi-state selection: State-maximum probability ====================================================================== Setup - Pre-computing double excitation matrix elements Computing and sorting |H(rs ← pq)| for all orbital pairs... Stored 66 (p,q) pairs with 762 total (r,s) triplets Maximum |H_doub|: 0.19752314593682183 Initialization (Restart from stored determinants) Loading 5217 determinants from previous calculation Using stored CI coefficients as warm start Initial energies from restart: State 1: -76.11876589520213 Hartree State 2: -75.85115733454509 Hartree State 3: -75.82378183683602 Hartree PT2-only mode: Skipping variational CIPHI iterations Final diagonalization with 5217 determinants... ====================================================================== CIPHI Complete! Electronic energies (3 states): State 1: -23.703562290691554 Hartree State 2: -23.43595373003452 Hartree State 3: -23.408578232325446 Hartree Nuclear repulsion: -52.41520360451058 Hartree Total energies: State 1: -76.11876589520213 Hartree State 2: -75.85115733454509 Hartree State 3: -75.82378183683602 Hartree Final space size: 5217 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.703562290691554, -23.43595373003452, -23.408578232325446] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 5217 determinants State 1: Generated 35798 candidate determinants |T₂|²(PT2) = 0.0002668624761116864 PT2 correction: -0.0014723122369261802 ± -4.979685255096064e-9 Ha Total energy (VAR+PT2): -23.70503460292848 ± -4.979685255096064e-9 Ha ====================================================================== State 2: Generated 41536 candidate determinants |T₂|²(PT2) = 0.0003612439157722109 PT2 correction: -0.001998152708444327 ± -3.8049076442008836e-9 Ha Total energy (VAR+PT2): -23.437951882742965 ± -3.8049076442008836e-9 Ha ====================================================================== State 3: Generated 41562 candidate determinants |T₂|²(PT2) = 0.00035735472982301126 PT2 correction: -0.0019687862370320647 ± -3.741048162974971e-9 Ha Total energy (VAR+PT2): -23.41054701856248 ± -3.741048162974971e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11876589520213 Ha PT2 correction: -0.0014723122369261802 ± -4.979685255096064e-9 Ha Total (VAR+PT2): -76.12023820743906 ± -4.979685255096064e-9 Ha Final Energies (Excited States): State 2: -75.85315548725353 ± -3.8049076442008836e-9 Ha State 3: -75.82575062307305 ± -3.741048162974971e-9 Ha Time for CIPHI: 0.80 CIPHI correlation energy: -0.138747807087 CIPHI total energy: -76.118765895202 CIPHI corrected correlation energy: -0.140220119324 CIPHI corrected total energy: -76.120238207439 Time for CIPHI: 0.80 ═══════════════════════════════════════════════════════════════ Restart (pt2_only) - GS: -76.11876589520213, ω1: 0.2676085606570382, ω2: 0.2949840583661114 ✓ Multi-state store/restart (pt2_only): all state energies match --- Test 3: Warm start with tighter threshold --- Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767868, -0.6860867784998655, -0.5552650827546985, -0.49956172054108267] Time for fock matrix: 0.00 HF energy: -75.980018088115 Time for HF energy: 0.00 Setting up CIPHI (lightweight context)... ====================================================================== CIPHI - Selected CI via Perturbation, Heat-Bath and Iterations ====================================================================== Target selection: 1000000 Selection threshold (ε): 0.001 PT2 threshold (εₚₜ₂): 1.0e-6 Number of states (nstates): 2 Multi-state selection: State-maximum probability ====================================================================== Setup - Pre-computing double excitation matrix elements Computing and sorting |H(rs ← pq)| for all orbital pairs... Stored 66 (p,q) pairs with 762 total (r,s) triplets Maximum |H_doub|: 0.19752314593682183 Initialization (Small-Space Method) Using small-space Hamiltonian for multi-state initial guess Small-Space Initial Guess Generation Adaptive sizing: max(100, sqrt(1000000), 5×2) = 1000 Small-space energies (electronic): State 1: -76.0844373694258 Hartree (electronic: -23.66923376491522) State 2: -75.77445958882664 Hartree (electronic: -23.359255984316068) Small-space initial guess: Space size: 1000 determinants Initial energies (2 states): State 1: -76.0844373694258 Hartree State 2: -75.77445958882664 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1000 determinants Energies (2 states): State 1: -76.0844373694258 Hartree State 2: -75.77445957698927 Hartree ΔE (max): 76.0844373694258 State 1: 76.0844373694258 State 2: 75.77445957698927 Generated 10363 candidate determinants |T₂|²(PT2) = 0.00963096624746292 Generated 9950 candidate determinants |T₂|²(PT2) = 0.025386593819359888 PT2 corrections: State 1: -0.03698316019586326 ± 0.0 Hartree State 2: -0.07841635931649715 ± 0.0 Hartree Selected 1433 new determinants CIPHI Iteration 2: Current space size: 2433 determinants Energies (2 states): State 1: -76.11583991958955 Hartree State 2: -75.84737061957756 Hartree ΔE (max): 0.07291104258828796 State 1: 0.03140255016374738 State 2: 0.07291104258828796 Generated 9171 candidate determinants |T₂|²(PT2) = 0.0008712690784307948 Generated 16391 candidate determinants |T₂|²(PT2) = 0.0012105223240337253 PT2 corrections: State 1: -0.005331991005607829 ± -0.0007070163286577292 Hartree State 2: -0.005838684081602349 ± -1.7569071518768556e-5 Hartree Selected 366 new determinants CIPHI Iteration 3: Current space size: 2799 determinants Energies (2 states): State 1: -76.11656750160034 Hartree State 2: -75.848842544921 Hartree ΔE (max): 0.0014719253434378743 State 1: 0.0007275820107963682 State 2: 0.0014719253434378743 Generated 1227 candidate determinants |T₂|²(PT2) = 0.00016667840658099946 Generated 3388 candidate determinants |T₂|²(PT2) = 0.0003598588607894877 PT2 corrections: State 1: -0.09516575825718461 ± -0.09423901253361737 Hartree State 2: -0.12282090595833638 ± -0.12099470035296434 Hartree Selected 38 new determinants CIPHI Iteration 4: Current space size: 2837 determinants Energies (2 states): State 1: -76.116614986647 Hartree State 2: -75.84896011125689 Hartree ΔE (max): 0.00011756633588788645 State 1: 4.7485046650308504e-5 State 2: 0.00011756633588788645 Generated 128 candidate determinants |T₂|²(PT2) = 1.8982221435126022e-5 Generated 432 candidate determinants |T₂|²(PT2) = 3.990978616455328e-5 PT2 corrections: State 1: -0.1658943587338494 ± -0.16579308036918183 Hartree State 2: -0.2309919197036973 ± -0.23078497094702594 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 5: Current space size: 2837 determinants Energies (2 states): State 1: -76.1166149867064 Hartree State 2: -75.84896011257234 Hartree ΔE (max): 1.3154561884221039e-9 State 1: 5.940137270954438e-11 State 2: 1.3154561884221039e-9 ✓ Converged! max(ΔE) = 1.3154561884221039e-9 < 1.0e-6 Final diagonalization with 2837 determinants... ====================================================================== CIPHI Complete! Electronic energies (2 states): State 1: -23.70141138219659 Hartree State 2: -23.433756508100664 Hartree Nuclear repulsion: -52.41520360451058 Hartree Total energies: State 1: -76.11661498670716 Hartree State 2: -75.84896011261125 Hartree Final space size: 2837 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.70141138219659, -23.433756508100664] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 2837 determinants State 1: Generated 28266 candidate determinants |T₂|²(PT2) = 0.0007060861573159282 PT2 correction: -0.0037101243900436397 ± -2.0347424905352153e-9 Ha Total energy (VAR+PT2): -23.705121506586632 ± -2.0347424905352153e-9 Ha ====================================================================== State 2: Generated 35242 candidate determinants |T₂|²(PT2) = 0.0008335261061142044 PT2 correction: -0.0042208396442633776 ± -1.5945948417621588e-9 Ha Total energy (VAR+PT2): -23.437977347744926 ± -1.5945948417621588e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11661498670716 Ha PT2 correction: -0.0037101243900436397 ± -2.0347424905352153e-9 Ha Total (VAR+PT2): -76.1203251110972 ± -2.0347424905352153e-9 Ha Final Energies (Excited States): State 2: -75.85318095225551 ± -1.5945948417621588e-9 Ha Time for CIPHI: 1.06 Storing determinants (state 1) to ciphi_test3.h5 ... Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Opening dump file wf.h5 for reading ... Fetching orbital energies ... Opening dump file wf.h5 for reading ... Fetching orbital occupations ... Dumping orbitals ... Storing determinants (state 2) to ciphi_test3_state2.h5 ... Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Opening dump file wf.h5 for reading ... Fetching orbital energies ... Opening dump file wf.h5 for reading ... Fetching orbital occupations ... Dumping orbitals ... CIPHI correlation energy: -0.136596898592 CIPHI total energy: -76.116614986707 CIPHI corrected correlation energy: -0.140307022982 CIPHI corrected total energy: -76.120325111097 Time for CIPHI: 1.09 ═══════════════════════════════════════════════════════════════ First run (ε=1e-3) - Energy: -76.11661498670716 Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767868, -0.6860867784998655, -0.5552650827546985, -0.49956172054108267] Time for fock matrix: 0.00 HF energy: -75.980018088115 Time for HF energy: 0.00 Setting up CIPHI (lightweight context)... Fetching determinants (state 1) from ciphi_test3.h5 ... Fetching determinants (state 2) from ciphi_test3_state2.h5 ... ====================================================================== CIPHI - Selected CI via Perturbation, Heat-Bath and Iterations ====================================================================== Target selection: 1000000 Selection threshold (ε): 0.0003 PT2 threshold (εₚₜ₂): 1.0e-6 Number of states (nstates): 2 Multi-state selection: State-maximum probability ====================================================================== Setup - Pre-computing double excitation matrix elements Computing and sorting |H(rs ← pq)| for all orbital pairs... Stored 66 (p,q) pairs with 762 total (r,s) triplets Maximum |H_doub|: 0.19752314593682183 Initialization (Restart from stored determinants) Loading 2837 determinants from previous calculation Using stored CI coefficients as warm start Initial energies from restart: State 1: -76.1166149867073 Hartree State 2: -75.84896011261125 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 2837 determinants Energies (2 states): State 1: -76.1166149867073 Hartree State 2: -75.84896011261125 Hartree ΔE (max): 76.1166149867073 State 1: 76.1166149867073 State 2: 75.84896011261125 Generated 20878 candidate determinants |T₂|²(PT2) = 0.0007193875397842498 Generated 27858 candidate determinants |T₂|²(PT2) = 0.0008261084029830128 PT2 corrections: State 1: -0.0037762320603989593 ± 0.0 Hartree State 2: -0.004167298862327637 ± 0.0 Hartree Selected 4236 new determinants CIPHI Iteration 2: Current space size: 7073 determinants Energies (2 states): State 1: -76.11941865575278 Hartree State 2: -75.85193263627775 Hartree ΔE (max): 0.0029725236665001376 State 1: 0.0028036690454769087 State 2: 0.0029725236665001376 Generated 15928 candidate determinants |T₂|²(PT2) = 0.00014053682891558043 Generated 21666 candidate determinants |T₂|²(PT2) = 0.00020448342006345406 PT2 corrections: State 1: -0.0033384420966202817 ± -0.0025560806575710793 Hartree State 2: -0.00579897378518115 ± -0.004639444607944323 Hartree Selected 342 new determinants CIPHI Iteration 3: Current space size: 7415 determinants Energies (2 states): State 1: -76.11947602292454 Hartree State 2: -75.85203318761285 Hartree ΔE (max): 0.0001005513350946785 State 1: 5.736717176318962e-5 State 2: 0.0001005513350946785 Generated 1273 candidate determinants |T₂|²(PT2) = 1.6006974481056306e-5 Generated 2508 candidate determinants |T₂|²(PT2) = 3.398964841631322e-5 PT2 corrections: State 1: -0.15480422999329269 ± -0.1547161738009242 Hartree State 2: -0.22976589322805252 ± -0.22957400311446838 Hartree Selected 22 new determinants CIPHI Iteration 4: Current space size: 7437 determinants Energies (2 states): State 1: -76.11947929792916 Hartree State 2: -75.85203972728434 Hartree ΔE (max): 6.539671488781096e-6 State 1: 3.275004615943544e-6 State 2: 6.539671488781096e-6 Generated 104 candidate determinants |T₂|²(PT2) = 1.683948682314152e-6 Generated 214 candidate determinants |T₂|²(PT2) = 2.3772811450133414e-6 PT2 corrections: State 1: -0.1673109477807115 ± -0.16730207159724844 Hartree State 2: -0.24291471668592463 ± -0.24289999198331663 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 5: Current space size: 7437 determinants Energies (2 states): State 1: -76.11947929792971 Hartree State 2: -75.85203972730118 Hartree ΔE (max): 1.6839862837514374e-11 State 1: 5.542233338928781e-13 State 2: 1.6839862837514374e-11 ✓ Converged! max(ΔE) = 1.6839862837514374e-11 < 1.0e-6 Final diagonalization with 7437 determinants... ====================================================================== CIPHI Complete! Electronic energies (2 states): State 1: -23.704275693419135 Hartree State 2: -23.43683612279059 Hartree Nuclear repulsion: -52.41520360451058 Hartree Total energies: State 1: -76.11947929792971 Hartree State 2: -75.85203972730118 Hartree Final space size: 7437 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.704275693419135, -23.43683612279059] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 7437 determinants State 1: Generated 38692 candidate determinants |T₂|²(PT2) = 0.00013412272285068065 PT2 correction: -0.0007666813003436375 ± -8.456210986781302e-9 Ha Total energy (VAR+PT2): -23.70504237471948 ± -8.456210986781302e-9 Ha ====================================================================== State 2: Generated 45202 candidate determinants |T₂|²(PT2) = 0.00020034062567120776 PT2 correction: -0.0011513671055518881 ± -6.879508557065107e-9 Ha Total energy (VAR+PT2): -23.437987489896145 ± -6.879508557065107e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11947929792971 Ha PT2 correction: -0.0007666813003436375 ± -8.456210986781302e-9 Ha Total (VAR+PT2): -76.12024597923006 ± -8.456210986781302e-9 Ha Final Energies (Excited States): State 2: -75.85319109440672 ± -6.879508557065107e-9 Ha Time for CIPHI: 1.77 CIPHI correlation energy: -0.139461209815 CIPHI total energy: -76.119479297930 CIPHI corrected correlation energy: -0.140227891115 CIPHI corrected total energy: -76.120245979230 Time for CIPHI: 1.77 ═══════════════════════════════════════════════════════════════ Restart run (ε=3e-4) - Energy: -76.11947929792971 ✓ Warm start: energy improved from -76.11661498670716 to -76.11947929792971 --- Test 4: PT2-only mode --- Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767868, -0.6860867784998655, -0.5552650827546985, -0.49956172054108267] Time for fock matrix: 0.00 HF energy: -75.980018088115 Time for HF energy: 0.00 Setting up CIPHI (lightweight context)... ====================================================================== CIPHI - Selected CI via Perturbation, Heat-Bath and Iterations ====================================================================== Target selection: 1000000 Selection threshold (ε): 0.001 PT2 threshold (εₚₜ₂): 1.0e-6 Number of states (nstates): 2 Multi-state selection: State-maximum probability ====================================================================== Setup - Pre-computing double excitation matrix elements Computing and sorting |H(rs ← pq)| for all orbital pairs... Stored 66 (p,q) pairs with 762 total (r,s) triplets Maximum |H_doub|: 0.19752314593682183 Initialization (Small-Space Method) Using small-space Hamiltonian for multi-state initial guess Small-Space Initial Guess Generation Adaptive sizing: max(100, sqrt(1000000), 5×2) = 1000 Small-space energies (electronic): State 1: -76.0844373694258 Hartree (electronic: -23.66923376491522) State 2: -75.77445958882664 Hartree (electronic: -23.359255984316068) Small-space initial guess: Space size: 1000 determinants Initial energies (2 states): State 1: -76.0844373694258 Hartree State 2: -75.77445958882664 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1000 determinants Energies (2 states): State 1: -76.0844373694258 Hartree State 2: -75.77445957698927 Hartree ΔE (max): 76.0844373694258 State 1: 76.0844373694258 State 2: 75.77445957698927 Generated 10363 candidate determinants |T₂|²(PT2) = 0.00963096624746292 Generated 9950 candidate determinants |T₂|²(PT2) = 0.025386593819359888 PT2 corrections: State 1: -0.03698316019586326 ± 0.0 Hartree State 2: -0.07841635931649715 ± 0.0 Hartree Selected 1433 new determinants CIPHI Iteration 2: Current space size: 2433 determinants Energies (2 states): State 1: -76.11583991958955 Hartree State 2: -75.84737061957756 Hartree ΔE (max): 0.07291104258828796 State 1: 0.03140255016374738 State 2: 0.07291104258828796 Generated 9171 candidate determinants |T₂|²(PT2) = 0.0008712690784307948 Generated 16391 candidate determinants |T₂|²(PT2) = 0.0012105223240337253 PT2 corrections: State 1: -0.005331991005607829 ± -0.0007070163286577292 Hartree State 2: -0.005838684081602349 ± -1.7569071518768556e-5 Hartree Selected 366 new determinants CIPHI Iteration 3: Current space size: 2799 determinants Energies (2 states): State 1: -76.11656750160034 Hartree State 2: -75.848842544921 Hartree ΔE (max): 0.0014719253434378743 State 1: 0.0007275820107963682 State 2: 0.0014719253434378743 Generated 1227 candidate determinants |T₂|²(PT2) = 0.00016667840658099946 Generated 3388 candidate determinants |T₂|²(PT2) = 0.0003598588607894877 PT2 corrections: State 1: -0.09516575825718461 ± -0.09423901253361737 Hartree State 2: -0.12282090595833638 ± -0.12099470035296434 Hartree Selected 38 new determinants CIPHI Iteration 4: Current space size: 2837 determinants Energies (2 states): State 1: -76.116614986647 Hartree State 2: -75.84896011125689 Hartree ΔE (max): 0.00011756633588788645 State 1: 4.7485046650308504e-5 State 2: 0.00011756633588788645 Generated 128 candidate determinants |T₂|²(PT2) = 1.8982221435126022e-5 Generated 432 candidate determinants |T₂|²(PT2) = 3.990978616455328e-5 PT2 corrections: State 1: -0.1658943587338494 ± -0.16579308036918183 Hartree State 2: -0.2309919197036973 ± -0.23078497094702594 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 5: Current space size: 2837 determinants Energies (2 states): State 1: -76.1166149867064 Hartree State 2: -75.84896011257234 Hartree ΔE (max): 1.3154561884221039e-9 State 1: 5.940137270954438e-11 State 2: 1.3154561884221039e-9 ✓ Converged! max(ΔE) = 1.3154561884221039e-9 < 1.0e-6 Final diagonalization with 2837 determinants... ====================================================================== CIPHI Complete! Electronic energies (2 states): State 1: -23.70141138219659 Hartree State 2: -23.433756508100664 Hartree Nuclear repulsion: -52.41520360451058 Hartree Total energies: State 1: -76.11661498670716 Hartree State 2: -75.84896011261125 Hartree Final space size: 2837 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.70141138219659, -23.433756508100664] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 2837 determinants State 1: Generated 28266 candidate determinants |T₂|²(PT2) = 0.0007060861573159282 PT2 correction: -0.0037101243900436397 ± -2.0347424905352153e-9 Ha Total energy (VAR+PT2): -23.705121506586632 ± -2.0347424905352153e-9 Ha ====================================================================== State 2: Generated 35242 candidate determinants |T₂|²(PT2) = 0.0008335261061142044 PT2 correction: -0.0042208396442633776 ± -1.5945948417621588e-9 Ha Total energy (VAR+PT2): -23.437977347744926 ± -1.5945948417621588e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11661498670716 Ha PT2 correction: -0.0037101243900436397 ± -2.0347424905352153e-9 Ha Total (VAR+PT2): -76.1203251110972 ± -2.0347424905352153e-9 Ha Final Energies (Excited States): State 2: -75.85318095225551 ± -1.5945948417621588e-9 Ha Time for CIPHI: 0.98 Storing determinants (state 1) to ciphi_test4.h5 ... Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Opening dump file wf.h5 for reading ... Fetching orbital energies ... Opening dump file wf.h5 for reading ... Fetching orbital occupations ... Dumping orbitals ... Storing determinants (state 2) to ciphi_test4_state2.h5 ... Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Opening dump file wf.h5 for reading ... Fetching orbital energies ... Opening dump file wf.h5 for reading ... Fetching orbital occupations ... Dumping orbitals ... CIPHI correlation energy: -0.136596898592 CIPHI total energy: -76.116614986707 CIPHI corrected correlation energy: -0.140307022982 CIPHI corrected total energy: -76.120325111097 Time for CIPHI: 1.01 ═══════════════════════════════════════════════════════════════ Full CIPHI - Var: -76.11661498670716, PT2: -0.0037101243900436397, Total: -76.1203251110972 Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767868, -0.6860867784998655, -0.5552650827546985, -0.49956172054108267] Time for fock matrix: 0.00 HF energy: -75.980018088115 Time for HF energy: 0.00 Setting up CIPHI (lightweight context)... Fetching determinants (state 1) from ciphi_test4.h5 ... Fetching determinants (state 2) from ciphi_test4_state2.h5 ... ====================================================================== CIPHI - Selected CI via Perturbation, Heat-Bath and Iterations ====================================================================== Target selection: 1000000 Selection threshold (ε): 0.0003 PT2 threshold (εₚₜ₂): 1.0e-6 Number of states (nstates): 2 Multi-state selection: State-maximum probability ====================================================================== Setup - Pre-computing double excitation matrix elements Computing and sorting |H(rs ← pq)| for all orbital pairs... Stored 66 (p,q) pairs with 762 total (r,s) triplets Maximum |H_doub|: 0.19752314593682183 Initialization (Restart from stored determinants) Loading 2837 determinants from previous calculation Using stored CI coefficients as warm start Initial energies from restart: State 1: -76.1166149867073 Hartree State 2: -75.84896011261125 Hartree PT2-only mode: Skipping variational CIPHI iterations Final diagonalization with 2837 determinants... ====================================================================== CIPHI Complete! Electronic energies (2 states): State 1: -23.701411382196717 Hartree State 2: -23.433756508100668 Hartree Nuclear repulsion: -52.41520360451058 Hartree Total energies: State 1: -76.1166149867073 Hartree State 2: -75.84896011261125 Hartree Final space size: 2837 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.701411382196717, -23.433756508100668] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 2837 determinants State 1: Generated 28266 candidate determinants |T₂|²(PT2) = 0.0007060861573158966 PT2 correction: -0.0037101243900435747 ± -2.0347424905351913e-9 Ha Total energy (VAR+PT2): -23.70512150658676 ± -2.0347424905351913e-9 Ha ====================================================================== State 2: Generated 35242 candidate determinants |T₂|²(PT2) = 0.0008335261061142018 PT2 correction: -0.004220839644263361 ± -1.5945948417621543e-9 Ha Total energy (VAR+PT2): -23.43797734774493 ± -1.5945948417621543e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.1166149867073 Ha PT2 correction: -0.0037101243900435747 ± -2.0347424905351913e-9 Ha Total (VAR+PT2): -76.12032511109734 ± -2.0347424905351913e-9 Ha Final Energies (Excited States): State 2: -75.85318095225551 ± -1.5945948417621543e-9 Ha Time for CIPHI: 0.26 CIPHI correlation energy: -0.136596898592 CIPHI total energy: -76.116614986707 CIPHI corrected correlation energy: -0.140307022982 CIPHI corrected total energy: -76.120325111097 Time for CIPHI: 0.26 ═══════════════════════════════════════════════════════════════ PT2-only - Var: -76.1166149867073, PT2: -0.0037101243900435747, Total: -76.12032511109734 ✓ PT2-only mode: energies match full calculation --- Test 5: PT2-only with different epsilon_pt2 --- Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767868, -0.6860867784998655, -0.5552650827546985, -0.49956172054108267] Time for fock matrix: 0.00 HF energy: -75.980018088115 Time for HF energy: 0.00 Setting up CIPHI (lightweight context)... ====================================================================== CIPHI - Selected CI via Perturbation, Heat-Bath and Iterations ====================================================================== Target selection: 1000000 Selection threshold (ε): 0.0005 PT2 threshold (εₚₜ₂): 1.0e-6 Number of states (nstates): 1 ====================================================================== Setup - Pre-computing double excitation matrix elements Computing and sorting |H(rs ← pq)| for all orbital pairs... Stored 66 (p,q) pairs with 762 total (r,s) triplets Maximum |H_doub|: 0.19752314593682183 Initialization (HF Reference) Starting from HF reference determinant HF reference energy: -75.98001808811503 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1 determinants Energy: -75.98001808811503 Hartree ΔE: 75.98001808811503 Generated 384 candidate determinants |T₂|²(PT2) = 0.073027243460759 PT2 correction: -0.1758474506107972 ± 0.0 Hartree Selected 362 new determinants CIPHI Iteration 2: Current space size: 363 determinants Energy: -76.11196926850837 Hartree ΔE: 0.13195118039334375 Generated 11824 candidate determinants |T₂|²(PT2) = 0.002365799879514382 PT2 correction: -0.008989711621772749 ± 0.0 Hartree Selected 1463 new determinants CIPHI Iteration 3: Current space size: 1826 determinants Energy: -76.11864381156435 Hartree ΔE: 0.006674543055979143 Generated 12509 candidate determinants |T₂|²(PT2) = 0.0003091620727408149 PT2 correction: -0.0036798302674111907 ± -0.0020643984414477484 Hartree Selected 130 new determinants CIPHI Iteration 4: Current space size: 1956 determinants Energy: -76.11877296425125 Hartree ΔE: 0.00012915268689539516 Generated 1245 candidate determinants |T₂|²(PT2) = 5.572987453025833e-5 PT2 correction: -0.1285309079568717 ± -0.1282458036659086 Hartree Selected 18 new determinants CIPHI Iteration 5: Current space size: 1974 determinants Energy: -76.1187913326147 Hartree ΔE: 1.8368363456033876e-5 Generated 214 candidate determinants |T₂|²(PT2) = 7.986407725744186e-6 PT2 correction: -0.167626045187566 ± -0.16758323745999534 Hartree Selected 2 new determinants CIPHI Iteration 6: Current space size: 1976 determinants Energy: -76.11879308806814 Hartree ΔE: 1.755453439500343e-6 Generated 32 candidate determinants |T₂|²(PT2) = 1.6331762248928217e-6 PT2 correction: -0.16771601519441984 ± -0.16770704966247618 Hartree Selected 2 new determinants CIPHI Iteration 7: Current space size: 1978 determinants Energy: -76.11879531778149 Hartree ΔE: 2.2297133455140283e-6 Generated 32 candidate determinants |T₂|²(PT2) = 1.2186229845992957e-6 PT2 correction: -0.1677247354414376 ± -0.16771806908494677 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 8: Current space size: 1978 determinants Energy: -76.11879531778149 Hartree ΔE: 0.0 ✓ Converged! max(ΔE) = 0.0 < 1.0e-6 Final diagonalization with 1978 determinants... ====================================================================== CIPHI Complete! Electronic energy: -23.70359171327091 Hartree Nuclear repulsion: -52.41520360451058 Hartree Total energy: -76.11879531778149 Hartree Final space size: 1978 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.70359171327091] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 1978 determinants State 1: Generated 35815 candidate determinants |T₂|²(PT2) = 0.00026264876736769997 PT2 correction: -0.0014416093815870854 ± -5.130152468580847e-9 Ha Total energy (VAR+PT2): -23.705033322652497 ± -5.130152468580847e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11879531778149 Ha PT2 correction: -0.0014416093815870854 ± -5.130152468580847e-9 Ha Total (VAR+PT2): -76.12023692716308 ± -5.130152468580847e-9 Ha Time for CIPHI: 0.45 Storing determinants (state 1) to ciphi_test5.h5 ... Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Opening dump file wf.h5 for reading ... Fetching orbital energies ... Opening dump file wf.h5 for reading ... Fetching orbital occupations ... Dumping orbitals ... CIPHI correlation energy: -0.138777229666 CIPHI total energy: -76.118795317781 CIPHI corrected correlation energy: -0.140218839048 CIPHI corrected total energy: -76.120236927163 Time for CIPHI: 0.46 ═══════════════════════════════════════════════════════════════ Original PT2 (ε_pt2=1e-6): -0.0014416093815870854 Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767868, -0.6860867784998655, -0.5552650827546985, -0.49956172054108267] Time for fock matrix: 0.00 HF energy: -75.980018088115 Time for HF energy: 0.00 Setting up CIPHI (lightweight context)... Fetching determinants (state 1) from ciphi_test5.h5 ... ====================================================================== CIPHI - Selected CI via Perturbation, Heat-Bath and Iterations ====================================================================== Target selection: 1000000 Selection threshold (ε): 0.0003 PT2 threshold (εₚₜ₂): 1.0e-8 Number of states (nstates): 1 ====================================================================== Setup - Pre-computing double excitation matrix elements Computing and sorting |H(rs ← pq)| for all orbital pairs... Stored 66 (p,q) pairs with 762 total (r,s) triplets Maximum |H_doub|: 0.19752314593682183 Initialization (Restart from stored determinants) Loading 1978 determinants from previous calculation Using stored CI coefficients as warm start Initial energies from restart: State 1: -76.11879531778149 Hartree PT2-only mode: Skipping variational CIPHI iterations Final diagonalization with 1978 determinants... ====================================================================== CIPHI Complete! Electronic energy: -23.70359171327091 Hartree Nuclear repulsion: -52.41520360451058 Hartree Total energy: -76.11879531778149 Hartree Final space size: 1978 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.70359171327091] Ha Threshold ε_PT2: 1.0e-8 Variational space size: 1978 determinants State 1: Generated 38360 candidate determinants |T₂|²(PT2) = 0.00026268633428526287 PT2 correction: -0.0014418495966651394 ± -2.8561956065992945e-15 Ha Total energy (VAR+PT2): -23.705033562867577 ± -2.8561956065992945e-15 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11879531778149 Ha PT2 correction: -0.0014418495966651394 ± -2.8561956065992945e-15 Ha Total (VAR+PT2): -76.12023716737815 ± -2.8561956065992945e-15 Ha Time for CIPHI: 0.18 CIPHI correlation energy: -0.138777229666 CIPHI total energy: -76.118795317781 CIPHI corrected correlation energy: -0.140219079263 CIPHI corrected total energy: -76.120237167378 Time for CIPHI: 0.18 ═══════════════════════════════════════════════════════════════ PT2-only (ε_pt2=1e-8): -0.0014418495966651394 ✓ PT2-only with different threshold: corrections are consistent --- Test 6: PT2-only error handling --- Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767868, -0.6860867784998655, -0.5552650827546985, -0.49956172054108267] Time for fock matrix: 0.00 HF energy: -75.980018088115 Time for HF energy: 0.00 Setting up CIPHI (lightweight context)... ====================================================================== CIPHI - Selected CI via Perturbation, Heat-Bath and Iterations ====================================================================== Target selection: 1000000 Selection threshold (ε): 0.0003 PT2 threshold (εₚₜ₂): 1.0e-6 Number of states (nstates): 1 ====================================================================== Setup - Pre-computing double excitation matrix elements Computing and sorting |H(rs ← pq)| for all orbital pairs... Stored 66 (p,q) pairs with 762 total (r,s) triplets Maximum |H_doub|: 0.19752314593682183 Initialization (HF Reference) Starting from HF reference determinant HF reference energy: -75.98001808811503 Hartree ✓ PT2-only without restart correctly throws error --- Test 7: Restart with different nstates --- Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767868, -0.6860867784998655, -0.5552650827546985, -0.49956172054108267] Time for fock matrix: 0.00 HF energy: -75.980018088115 Time for HF energy: 0.00 Setting up CIPHI (lightweight context)... ====================================================================== CIPHI - Selected CI via Perturbation, Heat-Bath and Iterations ====================================================================== Target selection: 1000000 Selection threshold (ε): 0.0005 PT2 threshold (εₚₜ₂): 1.0e-6 Number of states (nstates): 3 Multi-state selection: State-maximum probability ====================================================================== Setup - Pre-computing double excitation matrix elements Computing and sorting |H(rs ← pq)| for all orbital pairs... Stored 66 (p,q) pairs with 762 total (r,s) triplets Maximum |H_doub|: 0.19752314593682183 Initialization (Small-Space Method) Using small-space Hamiltonian for multi-state initial guess Small-Space Initial Guess Generation Adaptive sizing: max(100, sqrt(1000000), 5×3) = 1000 Small-space energies (electronic): State 1: -76.0844373694258 Hartree (electronic: -23.66923376491522) State 2: -75.77445958882664 Hartree (electronic: -23.359255984316068) State 3: -75.74759911971427 Hartree (electronic: -23.332395515203693) Small-space initial guess: Space size: 1000 determinants Initial energies (3 states): State 1: -76.0844373694258 Hartree State 2: -75.77445958882664 Hartree State 3: -75.74759911971427 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1000 determinants Energies (3 states): State 1: -76.08443736942577 Hartree State 2: -75.77445958874293 Hartree State 3: -75.74759911593678 Hartree ΔE (max): 76.08443736942577 State 1: 76.08443736942577 State 2: 75.77445958874293 State 3: 75.74759911593678 Generated 11718 candidate determinants |T₂|²(PT2) = 0.00965224412442383 Generated 11404 candidate determinants |T₂|²(PT2) = 0.025385266716164347 Generated 11186 candidate determinants |T₂|²(PT2) = 0.025722451354713766 PT2 corrections: State 1: -0.03707098490497688 ± 0.0 Hartree State 2: -0.07840684437176 ± 0.0 Hartree State 3: -0.07847577282113498 ± 0.0 Hartree Selected 3091 new determinants CIPHI Iteration 2: Current space size: 4091 determinants Energies (3 states): State 1: -76.1178690727403 Hartree State 2: -75.84985581427733 Hartree State 3: -75.82245170839704 Hartree ΔE (max): 0.07539622553440495 State 1: 0.033431703314533934 State 2: 0.07539622553440495 State 3: 0.07485259246026033 Generated 14939 candidate determinants |T₂|²(PT2) = 0.0004622378616434562 Generated 22800 candidate determinants |T₂|²(PT2) = 0.0005883136606615538 Generated 22680 candidate determinants |T₂|²(PT2) = 0.0006008870764592363 PT2 corrections: State 1: -0.002622896811611207 ± -3.666913165816888e-5 Hartree State 2: -0.003069001466121442 ± -2.418232441616652e-6 Hartree State 3: -0.003104530769734975 ± -1.8984882710831158e-6 Hartree Selected 1024 new determinants CIPHI Iteration 3: Current space size: 5115 determinants Energies (3 states): State 1: -76.11872513816299 Hartree State 2: -75.85109060294641 Hartree State 3: -75.82371296269064 Hartree ΔE (max): 0.0012612542935954707 State 1: 0.0008560654226812403 State 2: 0.0012347886690804444 State 3: 0.0012612542935954707 Generated 4483 candidate determinants |T₂|²(PT2) = 0.00014552141252109694 Generated 7392 candidate determinants |T₂|²(PT2) = 0.00019602450573561684 Generated 7616 candidate determinants |T₂|²(PT2) = 0.00020705138390154622 PT2 corrections: State 1: -0.06392103091008887 ± -0.06310312068543474 Hartree State 2: -0.12022078445196846 ± -0.11912021821029527 Hartree State 3: -0.11723800879696883 ± -0.11609526463686705 Hartree Selected 96 new determinants CIPHI Iteration 4: Current space size: 5211 determinants Energies (3 states): State 1: -76.11876181573629 Hartree State 2: -75.85115450227887 Hartree State 3: -75.82377886662013 Hartree ΔE (max): 6.590392949590296e-5 State 1: 3.667757330561017e-5 State 2: 6.389933245998236e-5 State 3: 6.590392949590296e-5 Generated 318 candidate determinants |T₂|²(PT2) = 1.2609115589116424e-5 Generated 748 candidate determinants |T₂|²(PT2) = 2.2271998490410563e-5 Generated 758 candidate determinants |T₂|²(PT2) = 1.927616638944867e-5 PT2 corrections: State 1: -0.16627922588686692 ± -0.1662124735293899 Hartree State 2: -0.2371826604927118 ± -0.23705940893467817 Hartree State 3: -0.24358160971744222 ± -0.24347290572230265 Hartree Selected 6 new determinants CIPHI Iteration 5: Current space size: 5217 determinants Energies (3 states): State 1: -76.11876589520007 Hartree State 2: -75.8511573345408 Hartree State 3: -75.82378183683272 Hartree ΔE (max): 4.079463778339232e-6 State 1: 4.079463778339232e-6 State 2: 2.832261927210311e-6 State 3: 2.9702125914354838e-6 Generated 38 candidate determinants |T₂|²(PT2) = 1.6314028566642688e-6 Generated 28 candidate determinants |T₂|²(PT2) = 4.4086044794419475e-7 Generated 28 candidate determinants |T₂|²(PT2) = 5.114486691114558e-7 PT2 corrections: State 1: -0.16771877429413629 ± -0.16771033394580132 Hartree State 2: -0.24349886491810188 ± -0.24349642703941207 Hartree State 3: -0.24862639333015674 ± -0.24862359582037427 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 6: Current space size: 5217 determinants Energies (3 states): State 1: -76.11876589520216 Hartree State 2: -75.85115733454506 Hartree State 3: -75.82378183683612 Hartree ΔE (max): 4.263256414560601e-12 State 1: 2.0889956431346945e-12 State 2: 4.263256414560601e-12 State 3: 3.396394276933279e-12 ✓ Converged! max(ΔE) = 4.263256414560601e-12 < 1.0e-6 Final diagonalization with 5217 determinants... ====================================================================== CIPHI Complete! Electronic energies (3 states): State 1: -23.703562290691586 Hartree State 2: -23.435953730034477 Hartree State 3: -23.408578232325535 Hartree Nuclear repulsion: -52.41520360451058 Hartree Total energies: State 1: -76.11876589520216 Hartree State 2: -75.85115733454506 Hartree State 3: -75.82378183683612 Hartree Final space size: 5217 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.703562290691586, -23.435953730034477, -23.408578232325535] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 5217 determinants State 1: Generated 35798 candidate determinants |T₂|²(PT2) = 0.00026686247611168326 PT2 correction: -0.001472312236926175 ± -4.979685255096048e-9 Ha Total energy (VAR+PT2): -23.705034602928514 ± -4.979685255096048e-9 Ha ====================================================================== State 2: Generated 41536 candidate determinants |T₂|²(PT2) = 0.00036124391577221107 PT2 correction: -0.0019981527084443488 ± -3.8049076442008984e-9 Ha Total energy (VAR+PT2): -23.437951882742922 ± -3.8049076442008984e-9 Ha ====================================================================== State 3: Generated 41562 candidate determinants |T₂|²(PT2) = 0.0003573547298230006 PT2 correction: -0.0019687862370320604 ± -3.741048162974965e-9 Ha Total energy (VAR+PT2): -23.410547018562568 ± -3.741048162974965e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11876589520216 Ha PT2 correction: -0.001472312236926175 ± -4.979685255096048e-9 Ha Total (VAR+PT2): -76.12023820743909 ± -4.979685255096048e-9 Ha Final Energies (Excited States): State 2: -75.8531554872535 ± -3.8049076442008984e-9 Ha State 3: -75.82575062307315 ± -3.741048162974965e-9 Ha Time for CIPHI: 2.48 Storing determinants (state 1) to ciphi_test7.h5 ... Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Opening dump file wf.h5 for reading ... Fetching orbital energies ... Opening dump file wf.h5 for reading ... Fetching orbital occupations ... Dumping orbitals ... Storing determinants (state 2) to ciphi_test7_state2.h5 ... Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Opening dump file wf.h5 for reading ... Fetching orbital energies ... Opening dump file wf.h5 for reading ... Fetching orbital occupations ... Dumping orbitals ... Storing determinants (state 3) to ciphi_test7_state3.h5 ... Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Opening dump file wf.h5 for reading ... Fetching orbital energies ... Opening dump file wf.h5 for reading ... Fetching orbital occupations ... Dumping orbitals ... CIPHI correlation energy: -0.138747807087 CIPHI total energy: -76.118765895202 CIPHI corrected correlation energy: -0.140220119324 CIPHI corrected total energy: -76.120238207439 Time for CIPHI: 2.52 ═══════════════════════════════════════════════════════════════ First run (3 states) - GS: -76.11876589520216 Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767868, -0.6860867784998655, -0.5552650827546985, -0.49956172054108267] Time for fock matrix: 0.00 HF energy: -75.980018088115 Time for HF energy: 0.00 Setting up CIPHI (lightweight context)... Fetching determinants (state 1) from ciphi_test7.h5 ... Fetching determinants (state 2) from ciphi_test7_state2.h5 ... ====================================================================== CIPHI - Selected CI via Perturbation, Heat-Bath and Iterations ====================================================================== Target selection: 1000000 Selection threshold (ε): 0.0005 PT2 threshold (εₚₜ₂): 1.0e-6 Number of states (nstates): 2 Multi-state selection: State-maximum probability ====================================================================== Setup - Pre-computing double excitation matrix elements Computing and sorting |H(rs ← pq)| for all orbital pairs... Stored 66 (p,q) pairs with 762 total (r,s) triplets Maximum |H_doub|: 0.19752314593682183 Initialization (Restart from stored determinants) Loading 5217 determinants from previous calculation Using stored CI coefficients as warm start Initial energies from restart: State 1: -76.11876589520213 Hartree State 2: -75.85115733454509 Hartree PT2-only mode: Skipping variational CIPHI iterations Final diagonalization with 5217 determinants... ====================================================================== CIPHI Complete! Electronic energies (2 states): State 1: -23.703562290691558 Hartree State 2: -23.435953730034516 Hartree Nuclear repulsion: -52.41520360451058 Hartree Total energies: State 1: -76.11876589520213 Hartree State 2: -75.85115733454509 Hartree Final space size: 5217 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.703562290691558, -23.435953730034516] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 5217 determinants State 1: Generated 35798 candidate determinants |T₂|²(PT2) = 0.00026686247611168614 PT2 correction: -0.0014723122369261798 ± -4.9796852550960616e-9 Ha Total energy (VAR+PT2): -23.705034602928485 ± -4.9796852550960616e-9 Ha ====================================================================== State 2: Generated 41536 candidate determinants |T₂|²(PT2) = 0.0003612439157722061 PT2 correction: -0.0019981527084443344 ± -3.8049076442008836e-9 Ha Total energy (VAR+PT2): -23.43795188274296 ± -3.8049076442008836e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11876589520213 Ha PT2 correction: -0.0014723122369261798 ± -4.9796852550960616e-9 Ha Total (VAR+PT2): -76.12023820743906 ± -4.9796852550960616e-9 Ha Final Energies (Excited States): State 2: -75.85315548725353 ± -3.8049076442008836e-9 Ha Time for CIPHI: 0.52 CIPHI correlation energy: -0.138747807087 CIPHI total energy: -76.118765895202 CIPHI corrected correlation energy: -0.140220119324 CIPHI corrected total energy: -76.120238207439 Time for CIPHI: 0.52 ═══════════════════════════════════════════════════════════════ Restart (pt2_only, 2 states) - GS: -76.11876589520213 ✓ Restart with different nstates: ground state energies match --- Test 8: Chain of restarts --- Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767868, -0.6860867784998655, -0.5552650827546985, -0.49956172054108267] Time for fock matrix: 0.00 HF energy: -75.980018088115 Time for HF energy: 0.00 Setting up CIPHI (lightweight context)... ====================================================================== CIPHI - Selected CI via Perturbation, Heat-Bath and Iterations ====================================================================== Target selection: 1000000 Selection threshold (ε): 0.002 PT2 threshold (εₚₜ₂): 1.0e-6 Number of states (nstates): 1 ====================================================================== Setup - Pre-computing double excitation matrix elements Computing and sorting |H(rs ← pq)| for all orbital pairs... Stored 66 (p,q) pairs with 762 total (r,s) triplets Maximum |H_doub|: 0.19752314593682183 Initialization (HF Reference) Starting from HF reference determinant HF reference energy: -75.98001808811503 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1 determinants Energy: -75.98001808811503 Hartree ΔE: 75.98001808811503 Generated 380 candidate determinants |T₂|²(PT2) = 0.07302723925678396 PT2 correction: -0.1758474417303802 ± 0.0 Hartree Selected 306 new determinants CIPHI Iteration 2: Current space size: 307 determinants Energy: -76.11152524368562 Hartree ΔE: 0.13150715557058845 Generated 8382 candidate determinants |T₂|²(PT2) = 0.0025076882147823357 PT2 correction: -0.008884424027951974 ± 0.0 Hartree Selected 61 new determinants CIPHI Iteration 3: Current space size: 368 determinants Energy: -76.11355592642485 Hartree ΔE: 0.0020306827392317928 Generated 1448 candidate determinants |T₂|²(PT2) = 0.0004376108640854483 PT2 correction: -0.02768948719216088 ± -0.025848961550596652 Hartree Selected 6 new determinants CIPHI Iteration 4: Current space size: 374 determinants Energy: -76.11366586913249 Hartree ΔE: 0.00010994270763831082 Generated 30 candidate determinants |T₂|²(PT2) = 1.1624558184003893e-5 PT2 correction: -0.16423477217930613 ± -0.16417676968364595 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 5: Current space size: 374 determinants Energy: -76.11366586913249 Hartree ΔE: 0.0 ✓ Converged! max(ΔE) = 0.0 < 1.0e-6 Final diagonalization with 374 determinants... ====================================================================== CIPHI Complete! Electronic energy: -23.698462264621906 Hartree Nuclear repulsion: -52.41520360451058 Hartree Total energy: -76.11366586913249 Hartree Final space size: 374 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.698462264621906] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 374 determinants State 1: Generated 16929 candidate determinants |T₂|²(PT2) = 0.0014280244773043635 PT2 correction: -0.00700691888683136 ± -2.6156536832196446e-10 Ha Total energy (VAR+PT2): -23.705469183508736 ± -2.6156536832196446e-10 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11366586913249 Ha PT2 correction: -0.00700691888683136 ± -2.6156536832196446e-10 Ha Total (VAR+PT2): -76.12067278801932 ± -2.6156536832196446e-10 Ha Time for CIPHI: 0.13 Storing determinants (state 1) to ciphi_chain_a.h5 ... Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Opening dump file wf.h5 for reading ... Fetching orbital energies ... Opening dump file wf.h5 for reading ... Fetching orbital occupations ... Dumping orbitals ... CIPHI correlation energy: -0.133647781017 CIPHI total energy: -76.113665869132 CIPHI corrected correlation energy: -0.140654699904 CIPHI corrected total energy: -76.120672788019 Time for CIPHI: 0.17 ═══════════════════════════════════════════════════════════════ Chain A (ε=2e-3): -76.11366586913249 Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767868, -0.6860867784998655, -0.5552650827546985, -0.49956172054108267] Time for fock matrix: 0.00 HF energy: -75.980018088115 Time for HF energy: 0.00 Setting up CIPHI (lightweight context)... Fetching determinants (state 1) from ciphi_chain_a.h5 ... ====================================================================== CIPHI - Selected CI via Perturbation, Heat-Bath and Iterations ====================================================================== Target selection: 1000000 Selection threshold (ε): 0.001 PT2 threshold (εₚₜ₂): 1.0e-6 Number of states (nstates): 1 ====================================================================== Setup - Pre-computing double excitation matrix elements Computing and sorting |H(rs ← pq)| for all orbital pairs... Stored 66 (p,q) pairs with 762 total (r,s) triplets Maximum |H_doub|: 0.19752314593682183 Initialization (Restart from stored determinants) Loading 374 determinants from previous calculation Using stored CI coefficients as warm start Initial energies from restart: State 1: -76.11366586913249 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 374 determinants Energy: -76.11366586913249 Hartree ΔE: 76.11366586913249 Generated 11288 candidate determinants |T₂|²(PT2) = 0.0014304030485751485 PT2 correction: -0.007009614442784355 ± 0.0 Hartree Selected 342 new determinants CIPHI Iteration 2: Current space size: 716 determinants Energy: -76.11624879429988 Hartree ΔE: 0.002582925167388339 Generated 3986 candidate determinants |T₂|²(PT2) = 0.0005071093625361578 PT2 correction: -0.020792994246894285 ± -0.018247534035549507 Hartree Selected 52 new determinants CIPHI Iteration 3: Current space size: 768 determinants Energy: -76.1164711593586 Hartree ΔE: 0.00022236505871831014 Generated 615 candidate determinants |T₂|²(PT2) = 7.884925050223411e-5 PT2 correction: -0.1623564094314119 ± -0.16197379409988502 Hartree Selected 4 new determinants CIPHI Iteration 4: Current space size: 772 determinants Energy: -76.11648962208935 Hartree ΔE: 1.8462730750457013e-5 Generated 52 candidate determinants |T₂|²(PT2) = 1.0030182967824064e-5 PT2 correction: -0.1667664417329364 ± -0.16671627607672618 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 5: Current space size: 772 determinants Energy: -76.11648962208935 Hartree ΔE: 0.0 ✓ Converged! max(ΔE) = 0.0 < 1.0e-6 Final diagonalization with 772 determinants... ====================================================================== CIPHI Complete! Electronic energy: -23.70128601757877 Hartree Nuclear repulsion: -52.41520360451058 Hartree Total energy: -76.11648962208935 Hartree Final space size: 772 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.70128601757877] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 772 determinants State 1: Generated 27877 candidate determinants |T₂|²(PT2) = 0.000744826068639476 PT2 correction: -0.0038431586767891735 ± -1.9327997468604568e-9 Ha Total energy (VAR+PT2): -23.70512917625556 ± -1.9327997468604568e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11648962208935 Ha PT2 correction: -0.0038431586767891735 ± -1.9327997468604568e-9 Ha Total (VAR+PT2): -76.12033278076613 ± -1.9327997468604568e-9 Ha Time for CIPHI: 0.58 Storing determinants (state 1) to ciphi_chain_b.h5 ... Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Opening dump file wf.h5 for reading ... Fetching orbital energies ... Opening dump file wf.h5 for reading ... Fetching orbital occupations ... Dumping orbitals ... CIPHI correlation energy: -0.136471533974 CIPHI total energy: -76.116489622089 CIPHI corrected correlation energy: -0.140314692651 CIPHI corrected total energy: -76.120332780766 Time for CIPHI: 0.60 ═══════════════════════════════════════════════════════════════ Chain B (ε=1e-3): -76.11648962208935 Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767868, -0.6860867784998655, -0.5552650827546985, -0.49956172054108267] Time for fock matrix: 0.00 HF energy: -75.980018088115 Time for HF energy: 0.00 Setting up CIPHI (lightweight context)... Fetching determinants (state 1) from ciphi_chain_b.h5 ... ====================================================================== CIPHI - Selected CI via Perturbation, Heat-Bath and Iterations ====================================================================== Target selection: 1000000 Selection threshold (ε): 0.0005 PT2 threshold (εₚₜ₂): 1.0e-6 Number of states (nstates): 1 ====================================================================== Setup - Pre-computing double excitation matrix elements Computing and sorting |H(rs ← pq)| for all orbital pairs... Stored 66 (p,q) pairs with 762 total (r,s) triplets Maximum |H_doub|: 0.19752314593682183 Initialization (Restart from stored determinants) Loading 772 determinants from previous calculation Using stored CI coefficients as warm start Initial energies from restart: State 1: -76.11648962208935 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 772 determinants Energy: -76.11648962208935 Hartree ΔE: 76.11648962208935 Generated 16627 candidate determinants |T₂|²(PT2) = 0.0007821170717341793 PT2 correction: -0.00403364135344372 ± 0.0 Hartree Selected 985 new determinants CIPHI Iteration 2: Current space size: 1757 determinants Energy: -76.11863240799767 Hartree ΔE: 0.002142785908318956 Generated 9047 candidate determinants |T₂|²(PT2) = 0.0002557649321899312 PT2 correction: -0.018056543519453835 ± -0.01668558075079093 Hartree Selected 76 new determinants CIPHI Iteration 3: Current space size: 1833 determinants Energy: -76.11870092505366 Hartree ΔE: 6.851705599331126e-5 Generated 697 candidate determinants |T₂|²(PT2) = 3.2699288648092834e-5 PT2 correction: -0.15853574284198985 ± -0.15836666866309185 Hartree Selected 6 new determinants CIPHI Iteration 4: Current space size: 1839 determinants Energy: -76.1187079424475 Hartree ΔE: 7.017393841124431e-6 Generated 72 candidate determinants |T₂|²(PT2) = 2.0401177124459036e-6 PT2 correction: -0.16772967664271934 ± -0.16771698388726725 Hartree Selected 4 new determinants CIPHI Iteration 5: Current space size: 1843 determinants Energy: -76.11871251208007 Hartree ΔE: 4.569632565676329e-6 Generated 44 candidate determinants |T₂|²(PT2) = 1.9843449135258977e-6 PT2 correction: -0.16773284605702019 ± -0.16772120554385217 Hartree Selected 2 new determinants CIPHI Iteration 6: Current space size: 1845 determinants Energy: -76.11871481512951 Hartree ΔE: 2.3030494418208036e-6 Generated 32 candidate determinants |T₂|²(PT2) = 1.2166474502763205e-6 PT2 correction: -0.16772977238090758 ± -0.16772312997283947 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 7: Current space size: 1845 determinants Energy: -76.11871481512945 Hartree ΔE: 5.684341886080802e-14 ✓ Converged! max(ΔE) = 5.684341886080802e-14 < 1.0e-6 Final diagonalization with 1845 determinants... ====================================================================== CIPHI Complete! Electronic energy: -23.70351121061887 Hartree Nuclear repulsion: -52.41520360451058 Hartree Total energy: -76.11871481512945 Hartree Final space size: 1845 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.70351121061887] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 1845 determinants State 1: Generated 35868 candidate determinants |T₂|²(PT2) = 0.00028181992773949085 PT2 correction: -0.0015227022485661092 ± -4.997058203701996e-9 Ha Total energy (VAR+PT2): -23.705033912867435 ± -4.997058203701996e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11871481512945 Ha PT2 correction: -0.0015227022485661092 ± -4.997058203701996e-9 Ha Total (VAR+PT2): -76.12023751737802 ± -4.997058203701996e-9 Ha Time for CIPHI: 0.56 CIPHI correlation energy: -0.138696727014 CIPHI total energy: -76.118714815129 CIPHI corrected correlation energy: -0.140219429263 CIPHI corrected total energy: -76.120237517378 Time for CIPHI: 0.56 ═══════════════════════════════════════════════════════════════ Chain C (ε=5e-4): -76.11871481512945 ✓ Chain of restarts: energies improve monotonically -76.11366586913249 -> -76.11648962208935 -> -76.11871481512945 --- Test 9: Warm restart energy improvement --- Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767868, -0.6860867784998655, -0.5552650827546985, -0.49956172054108267] Time for fock matrix: 0.03 HF energy: -75.980018088115 Time for HF energy: 0.03 Setting up CIPHI (lightweight context)... ====================================================================== CIPHI - Selected CI via Perturbation, Heat-Bath and Iterations ====================================================================== Target selection: 1000000 Selection threshold (ε): 0.0005 PT2 threshold (εₚₜ₂): 1.0e-6 Number of states (nstates): 2 Multi-state selection: State-maximum probability ====================================================================== Setup - Pre-computing double excitation matrix elements Computing and sorting |H(rs ← pq)| for all orbital pairs... Stored 66 (p,q) pairs with 762 total (r,s) triplets Maximum |H_doub|: 0.19752314593682183 Initialization (Small-Space Method) Using small-space Hamiltonian for multi-state initial guess Small-Space Initial Guess Generation Adaptive sizing: max(100, sqrt(1000000), 5×2) = 1000 Small-space energies (electronic): State 1: -76.0844373694258 Hartree (electronic: -23.66923376491522) State 2: -75.77445958882664 Hartree (electronic: -23.359255984316068) Small-space initial guess: Space size: 1000 determinants Initial energies (2 states): State 1: -76.0844373694258 Hartree State 2: -75.77445958882664 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1000 determinants Energies (2 states): State 1: -76.0844373694258 Hartree State 2: -75.77445957698927 Hartree ΔE (max): 76.0844373694258 State 1: 76.0844373694258 State 2: 75.77445957698927 Generated 11718 candidate determinants |T₂|²(PT2) = 0.009652244124467387 Generated 11404 candidate determinants |T₂|²(PT2) = 0.025385423371052908 PT2 corrections: State 1: -0.037070984905112514 ± 0.0 Hartree State 2: -0.07840723557813668 ± 0.0 Hartree Selected 2941 new determinants CIPHI Iteration 2: Current space size: 3941 determinants Energies (2 states): State 1: -76.1178690727403 Hartree State 2: -75.8496860779149 Hartree ΔE (max): 0.07522650092562344 State 1: 0.03343170331450551 State 2: 0.07522650092562344 Generated 14939 candidate determinants |T₂|²(PT2) = 0.0004622378617027374 Generated 22808 candidate determinants |T₂|²(PT2) = 0.0006376679896307588 PT2 corrections: State 1: -0.002622896811811177 ± -3.666913165821818e-5 Hartree State 2: -0.0032476485210885557 ± -2.5564072361310104e-6 Hartree Selected 964 new determinants CIPHI Iteration 3: Current space size: 4905 determinants Energies (2 states): State 1: -76.11872513816306 Hartree State 2: -75.85099155560223 Hartree ΔE (max): 0.0013054776873389073 State 1: 0.0008560654227522946 State 2: 0.0013054776873389073 Generated 4483 candidate determinants |T₂|²(PT2) = 0.00014552141251866367 Generated 7910 candidate determinants |T₂|²(PT2) = 0.00021613458516243282 PT2 corrections: State 1: -0.06392103091001394 ± -0.06310312068536818 Hartree State 2: -0.08656114994363304 ± -0.08536499836733384 Hartree Selected 84 new determinants CIPHI Iteration 4: Current space size: 4989 determinants Energies (2 states): State 1: -76.11876181573632 Hartree State 2: -75.85105042047383 Hartree ΔE (max): 5.886487159045828e-5 State 1: 3.66775732629776e-5 State 2: 5.886487159045828e-5 Generated 318 candidate determinants |T₂|²(PT2) = 1.2609115588917924e-5 Generated 658 candidate determinants |T₂|²(PT2) = 2.112572143203175e-5 PT2 corrections: State 1: -0.16627922588684307 ± -0.1662124735293669 Hartree State 2: -0.23755073442041597 ± -0.23743655721971432 Hartree Selected 10 new determinants CIPHI Iteration 5: Current space size: 4999 determinants Energies (2 states): State 1: -76.11876589520011 Hartree State 2: -75.85105862646999 Hartree ΔE (max): 8.205996167021112e-6 State 1: 4.0794637925500865e-6 State 2: 8.205996167021112e-6 Generated 38 candidate determinants |T₂|²(PT2) = 1.6314028560295495e-6 Generated 98 candidate determinants |T₂|²(PT2) = 2.1596874804505395e-6 PT2 corrections: State 1: -0.16771877429402496 ± -0.16771033394569232 Hartree State 2: -0.243243360771949 ± -0.24323224654616207 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 6: Current space size: 4999 determinants Energies (2 states): State 1: -76.11876589520232 Hartree State 2: -75.85105862648166 Hartree ΔE (max): 1.1667111721180845e-11 State 1: 2.2026824808563106e-12 State 2: 1.1667111721180845e-11 ✓ Converged! max(ΔE) = 1.1667111721180845e-11 < 1.0e-6 Final diagonalization with 4999 determinants... ====================================================================== CIPHI Complete! Electronic energies (2 states): State 1: -23.70356229069174 Hartree State 2: -23.435855021971072 Hartree Nuclear repulsion: -52.41520360451058 Hartree Total energies: State 1: -76.11876589520232 Hartree State 2: -75.85105862648166 Hartree Final space size: 4999 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.70356229069174, -23.435855021971072] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 4999 determinants State 1: Generated 35798 candidate determinants |T₂|²(PT2) = 0.00026686256055356687 PT2 correction: -0.0014723125986254573 ± -4.979684342106408e-9 Ha Total energy (VAR+PT2): -23.705034603290365 ± -4.979684342106408e-9 Ha ====================================================================== State 2: Generated 41174 candidate determinants |T₂|²(PT2) = 0.00038229519027653297 PT2 correction: -0.0020969607422829163 ± -3.3872601341896013e-9 Ha Total energy (VAR+PT2): -23.437951982713354 ± -3.3872601341896013e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11876589520232 Ha PT2 correction: -0.0014723125986254573 ± -4.979684342106408e-9 Ha Total (VAR+PT2): -76.12023820780094 ± -4.979684342106408e-9 Ha Final Energies (Excited States): State 2: -75.85315558722394 ± -3.3872601341896013e-9 Ha Time for CIPHI: 1.71 Storing determinants (state 1) to ciphi_test9.h5 ... Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Opening dump file wf.h5 for reading ... Fetching orbital energies ... Opening dump file wf.h5 for reading ... Fetching orbital occupations ... Dumping orbitals ... Storing determinants (state 2) to ciphi_test9_state2.h5 ... Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Opening dump file wf.h5 for reading ... Fetching orbital energies ... Opening dump file wf.h5 for reading ... Fetching orbital occupations ... Dumping orbitals ... CIPHI correlation energy: -0.138747807087 CIPHI total energy: -76.118765895202 CIPHI corrected correlation energy: -0.140220119686 CIPHI corrected total energy: -76.120238207801 Time for CIPHI: 1.76 ═══════════════════════════════════════════════════════════════ Original - GS: -76.11876589520232, ω1: 0.2677072687206561 Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767868, -0.6860867784998655, -0.5552650827546985, -0.49956172054108267] Time for fock matrix: 0.00 HF energy: -75.980018088115 Time for HF energy: 0.00 Setting up CIPHI (lightweight context)... Fetching determinants (state 1) from ciphi_test9.h5 ... Fetching determinants (state 2) from ciphi_test9_state2.h5 ... ====================================================================== CIPHI - Selected CI via Perturbation, Heat-Bath and Iterations ====================================================================== Target selection: 1000000 Selection threshold (ε): 0.0005 PT2 threshold (εₚₜ₂): 1.0e-6 Number of states (nstates): 2 Multi-state selection: State-maximum probability ====================================================================== Setup - Pre-computing double excitation matrix elements Computing and sorting |H(rs ← pq)| for all orbital pairs... Stored 66 (p,q) pairs with 762 total (r,s) triplets Maximum |H_doub|: 0.19752314593682183 Initialization (Restart from stored determinants) Loading 4999 determinants from previous calculation Using stored CI coefficients as warm start Initial energies from restart: State 1: -76.1187658952023 Hartree State 2: -75.85105862648167 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 4999 determinants Energies (2 states): State 1: -76.1187658952023 Hartree State 2: -75.85105862648167 Hartree ΔE (max): 76.1187658952023 State 1: 76.1187658952023 State 2: 75.85105862648167 Generated 17151 candidate determinants |T₂|²(PT2) = 0.00030011313618103484 Generated 23668 candidate determinants |T₂|²(PT2) = 0.0003584253521038888 PT2 corrections: State 1: -0.0016248972563834875 ± 0.0 Hartree State 2: -0.0019328264497567014 ± 0.0 Hartree Selected 8 new determinants CIPHI Iteration 2: Current space size: 5007 determinants Energies (2 states): State 1: -76.11876984897557 Hartree State 2: -75.8510640615572 Hartree ΔE (max): 5.435075522086663e-6 State 1: 3.953773273224215e-6 State 2: 5.435075522086663e-6 Generated 40 candidate determinants |T₂|²(PT2) = 1.7846761782681222e-6 Generated 50 candidate determinants |T₂|²(PT2) = 2.047674778300892e-6 PT2 corrections: State 1: -0.16771875488813534 ± -0.167707967222245 Hartree State 2: -0.24280670206271376 ± -0.24279728336695622 Hartree Selected 2 new determinants CIPHI Iteration 3: Current space size: 5009 determinants Energies (2 states): State 1: -76.11877205759859 Hartree State 2: -75.85106406318113 Hartree ΔE (max): 2.208623016031197e-6 State 1: 2.208623016031197e-6 State 2: 1.6239312117249938e-9 Generated 34 candidate determinants |T₂|²(PT2) = 1.7347399145672229e-6 Generated 0 candidate determinants |T₂|²(PT2) = 0.0 PT2 corrections: State 1: -0.16770640683082685 ± -0.16769680003689524 Hartree State 2: -0.2435542099685655 ± -0.2435542099685655 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 4: Current space size: 5009 determinants Energies (2 states): State 1: -76.11877205759876 Hartree State 2: -75.85106406318107 Hartree ΔE (max): 1.7053025658242404e-13 State 1: 1.7053025658242404e-13 State 2: 5.684341886080802e-14 ✓ Converged! max(ΔE) = 1.7053025658242404e-13 < 1.0e-6 Final diagonalization with 5009 determinants... ====================================================================== CIPHI Complete! Electronic energies (2 states): State 1: -23.70356845308818 Hartree State 2: -23.435860458670486 Hartree Nuclear repulsion: -52.41520360451058 Hartree Total energies: State 1: -76.11877205759876 Hartree State 2: -75.85106406318107 Hartree Final space size: 5009 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.70356845308818, -23.435860458670486] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 5009 determinants State 1: Generated 35826 candidate determinants |T₂|²(PT2) = 0.00026575858062061246 PT2 correction: -0.0014662893207201314 ± -5.0028351989344075e-9 Ha Total energy (VAR+PT2): -23.705034742408902 ± -5.0028351989344075e-9 Ha ====================================================================== State 2: Generated 41216 candidate determinants |T₂|²(PT2) = 0.00038129445493877574 PT2 correction: -0.0020919663011489424 ± -3.4046332218154194e-9 Ha Total energy (VAR+PT2): -23.437952424971634 ± -3.4046332218154194e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11877205759876 Ha PT2 correction: -0.0014662893207201314 ± -5.0028351989344075e-9 Ha Total (VAR+PT2): -76.12023834691948 ± -5.0028351989344075e-9 Ha Final Energies (Excited States): State 2: -75.85315602948222 ± -3.4046332218154194e-9 Ha Time for CIPHI: 0.91 CIPHI correlation energy: -0.138753969484 CIPHI total energy: -76.118772057599 CIPHI corrected correlation energy: -0.140220258804 CIPHI corrected total energy: -76.120238346919 Time for CIPHI: 0.91 ═══════════════════════════════════════════════════════════════ Warm restart - GS: -76.11877205759876, ω1: 0.267707994417691 ✓ Warm restart: energy improved or maintained === CIPHI Store/Restart Tests Passed === Test Summary: | Pass Total Time CIPHI | 35 35 1m44.9s CIPHI - RHF Systems | 8 8 19.4s CIPHI - UHF Systems | 7 7 31.2s CIPHI - RHF Similarity-Transformed Systems | 3 3 7.4s CIPHI - Store/Restart | 17 17 44.7s 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 0.00 2 -74.94965446 -0.21616955 9.19e-03 0.00 3 -74.96399878 -0.01434432 3.67e-04 0.00 4 -74.96484948 -0.00085069 1.11e-05 0.01 5 -74.96488443 -0.00003495 2.00e-07 0.01 6 -74.96488511 -0.00000068 9.82e-11 0.01 DF-HF energy: -74.96488511045501 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... Generating integrals Number of orbitals: 7 Number of electrons: 10 Spin: 0 Number of orbitals: 7 Occupied orbitals:[1, 2, 3, 4, 5] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file 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: -74.96488511045501 ═══════════════════════════════════════════════════════════════ Number of orbitals: 6 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.2483121964260684, -0.5950857698513814, -0.4490831559811065, -0.3893432048523923] 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 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file wf.h5 for reading ... Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.01536054 -0.04959281 0.00000000 8.24e-03 0.01 2 1.02414095 -0.05380287 0.00000000 1.39e-03 0.02 3 1.03071511 -0.05471789 0.00000000 3.14e-05 0.13 4 1.03132136 -0.05473911 0.00000000 6.26e-07 0.14 5 1.03129526 -0.05473962 0.00000000 3.33e-08 0.14 6 1.03132084 -0.05473964 0.00000000 1.89e-09 0.14 7 1.03130973 -0.05473964 0.00000000 2.39e-10 0.15 8 1.03131277 -0.05473964 0.00000000 6.74e-13 0.15 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00000000 |T2|²: 0.03131277 Time for total: 0.15 QV-CCD correlation energy: -0.054739641725 QV-CCD total energy: -75.019624752180 Time for CC: 0.15 Time for ground state CC: 0.16 ═══════════════════════════════════════════════════════════════ Number of orbitals: 6 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.2483121964260684, -0.5950857698513814, -0.4490831559811065, -0.3893432048523923] 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 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ OQV-CCD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file wf.h5 for reading ... Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.01536054 -0.04959271 0.00000000 8.37e-03 0.07 2 1.02422710 -0.05405814 0.00000000 1.47e-03 0.09 3 1.03121527 -0.05520725 0.00000000 4.62e-05 0.10 4 1.03209194 -0.05530698 0.00000000 2.00e-06 0.11 5 1.03215211 -0.05533071 0.00000000 1.62e-07 0.12 6 1.03219408 -0.05533990 0.00000000 2.64e-09 0.12 7 1.03219568 -0.05534038 0.00000000 1.14e-10 0.16 8 1.03219524 -0.05534042 0.00000000 6.98e-12 0.17 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00040921 |T2|²: 0.03178602 Time for total: 0.19 HF energy: -74.964583948182 Time for HF energy: 0.00 OQV-CCD correlation energy: -0.055340418924 OQV-CCD total energy: -75.019924367106 Time for CC: 0.19 Time for ground state CC: 0.19 ═══════════════════════════════════════════════════════════════ Number of orbitals: 6 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.2483121964260684, -0.5950857698513814, -0.4490831559811065, -0.3893432048523923] 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-DCD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file wf.h5 for reading ... Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.01536054 -0.04991039 0.00000000 8.60e-03 0.04 2 1.02446157 -0.05427447 0.00000000 1.39e-03 0.05 3 1.03113679 -0.05516990 0.00000000 3.14e-05 0.05 4 1.03168909 -0.05519090 0.00000000 4.41e-07 0.06 5 1.03168014 -0.05519123 0.00000000 4.52e-08 0.06 6 1.03169087 -0.05519127 0.00000000 1.29e-09 0.08 7 1.03168704 -0.05519127 0.00000000 3.95e-11 0.09 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00000000 |T2|²: 0.03168704 Time for total: 0.09 QV-DCD correlation energy: -0.055191270082 QV-DCD total energy: -75.020076380537 Time for CC: 0.09 Time for ground state CC: 0.10 ═══════════════════════════════════════════════════════════════ Number of orbitals: 6 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.2483121964260684, -0.5950857698513814, -0.4490831559811065, -0.3893432048523923] 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 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ OQV-DCD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file wf.h5 for reading ... Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.01536054 -0.04991029 0.00000000 8.73e-03 0.02 2 1.02454835 -0.05453290 0.00000000 1.46e-03 0.03 3 1.03164297 -0.05566698 0.00000000 4.70e-05 0.05 4 1.03248540 -0.05577284 0.00000000 1.64e-06 0.07 5 1.03254823 -0.05579303 0.00000000 2.19e-07 0.08 6 1.03258932 -0.05580424 0.00000000 3.20e-09 0.09 7 1.03259067 -0.05580472 0.00000000 1.25e-10 0.09 8 1.03259044 -0.05580477 0.00000000 8.40e-12 0.10 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00041886 |T2|²: 0.03217158 Time for total: 0.12 HF energy: -74.964577600675 Time for HF energy: 0.00 OQV-DCD correlation energy: -0.055804765229 OQV-DCD total energy: -75.020382365904 Time for CC: 0.12 Time for ground state CC: 0.12 ═══════════════════════════════════════════════════════════════ Test Summary: | Pass Total Time QV-CC | 4 4 7.0s QV-CCD Closed-Shell Test | 4 4 6.9s ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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 0.06 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 0.17 DF-HF energy: -76.02145512433404 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file 4:5 orbitals from DF-HF 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] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Occupied orbital energies: [-20.558150568175833, -1.3165583481017933, -0.6762066869198312, -0.5597323590763612, -0.4905817287586232] 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 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Time for DF-MP2: 3-index integrals: 0.05 Save doubles amplitudes to file cc_amplitudes_2 Time for energy calculation: 0.42 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] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file 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: 0.09 Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3165583481017928, -0.6762066869198305, -0.559732359076361, -0.49058172875862316] Time for fock matrix: 0.01 HF energy: -76.021455124334 Time for HF energy: 0.01 MP2 correlation energy: -0.204722983045 MP2 total energy: -76.226178107379 SCS-MP2 total energy: -76.222519296718 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file wf.h5 for reading ... Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.05248514 -0.21409702 0.00043534 1.50e-02 0.03 2 1.05783275 -0.21848335 0.00020430 1.55e-03 0.08 3 1.06195415 -0.21911034 0.00005615 9.69e-05 0.12 4 1.06308152 -0.21914956 0.00001039 6.08e-06 0.17 5 1.06331094 -0.21915089 0.00000385 5.42e-07 0.21 6 1.06335544 -0.21915056 0.00000048 7.68e-08 0.45 7 1.06337186 -0.21915037 0.00000031 6.88e-09 0.52 8 1.06337609 -0.21915027 0.00000015 4.06e-10 0.61 9 1.06337692 -0.21915025 0.00000006 2.34e-11 0.68 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: 0.69 DCSD correlation energy: -0.219150247426 DCSD total energy: -76.240605371760 SCS-DCSD total energy: -76.256225665736 Time for CC: 0.69 Time for ground state CC: 0.79 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Occupied orbital energies: [-20.558150568175833, -1.3165583481017933, -0.6762066869198312, -0.5597323590763612, -0.4905817287586232] 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: -0.20472298302749847 Using tabulated Laplace points and weights for npoints=8 with Rtab = 8.0 for R = 8.104978738313482 SVD-basis size: 76 SVD-basis size: 31 Calculating intermediates... Starting guess energy: -0.2044070851520923 Iter SqNorm Energy DE Res Time 1 1.03942635 -0.21533121 -0.00021159 1.13e-02 0.66 2 1.04624457 -0.22011186 -0.00011074 9.28e-04 0.78 3 1.04995841 -0.22065832 0.00004129 2.48e-05 0.85 4 1.05054091 -0.22066481 0.00001405 9.84e-07 1.03 5 1.05063630 -0.22065564 0.00000213 4.57e-08 1.13 6 1.05064890 -0.22065384 0.00000042 1.82e-09 1.24 7 1.05065116 -0.22065357 0.00000008 2.54e-11 1.33 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00075403 |T2|²: 0.04989713 SVD-DCSD correlation energy: -0.220653574525 SVD-DCSD total energy: -76.242108698859 SVD-DCSD corrected correlation energy: -0.220969472401 SVD-DCSD corrected total energy: -76.242424596735 SCS-SVD-DCSD total energy: -76.258162103973 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Occupied orbital energies: [-20.558150568175833, -1.3165583481017933, -0.6762066869198312, -0.5597323590763612, -0.4905817287586232] 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: -0.20472298302749847 Read doubles amplitudes from file cc_amplitudes_2 Read singles amplitudes from file cc_amplitudes_1 Using tabulated Laplace points and weights for npoints=8 with Rtab = 8.0 for R = 8.104978738313482 SVD-basis size: 76 SVD-basis size: 31 Calculating intermediates... Starting guess energy: -0.20472298302749847 Iter SqNorm Energy DE Res Time 1 1.05323930 -0.21601497 0.00035834 1.16e-02 0.14 2 1.05991622 -0.21983761 0.00005694 9.93e-04 0.34 3 1.06337984 -0.22029179 0.00006388 3.15e-05 0.52 4 1.06403054 -0.22028934 0.00002042 1.28e-06 0.65 5 1.06414371 -0.22027944 0.00000446 8.68e-08 0.82 6 1.06416782 -0.22027712 0.00000140 1.18e-08 0.95 7 1.06417496 -0.22027630 0.00000038 1.26e-09 1.03 8 1.06417751 -0.22027603 0.00000009 6.33e-11 1.12 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00080442 |T2|²: 0.06337309 SVD-DCSD correlation energy: -0.220276032112 SVD-DCSD total energy: -76.241731156446 SCS-SVD-DCSD total energy: -76.257615128438 ═══════════════════════════════════════════════════════════════ ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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 0.00 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 0.02 9 -75.79199545 -0.00000000 5.68e-10 0.03 10 -75.79199545 -0.00000000 4.51e-11 0.03 DF-UHF energy: -75.79199544709887 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... 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 0.02 6 -76.03517940 -0.00001142 2.19e-06 0.03 7 -76.03518061 -0.00000121 4.91e-08 0.04 8 -76.03518064 -0.00000003 1.44e-09 0.05 9 -76.03518064 -0.00000000 3.19e-11 0.05 DF-HF energy: -76.03518063983147 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... Generating integrals Number of orbitals: 33 Number of electrons: 10 Spin: 0 Number of orbitals: 33 Occupied orbitals:[1, 2, 3, 4, 5] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file 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: -76.03518063983147 ═══════════════════════════════════════════════════════════════ Number of orbitals: 32 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3353047428625278, -0.695024679138088, -0.5778689026450703, -0.505802264723617] 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 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file wf.h5 for reading ... 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 0.10 5 1.07414944 -0.23504070 0.00001041 9.11e-07 0.13 6 1.07425997 -0.23503731 0.00000154 8.43e-08 0.16 7 1.07428949 -0.23503652 0.00000027 5.95e-09 0.19 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: 0.25 DCSD correlation energy: -0.235036297581 DCSD total energy: -76.270216937412 SCS-DCSD total energy: -76.287077829763 Time for CC: 0.25 Time for ground state CC: 0.26 ═══════════════════════════════════════════════════════════════ Geometry or basis changed, the integrals will be regenerated. Geometry: O 0.000000000 0.000000000 -0.130186067 H1 0.000000000 1.489124508 1.033245507 H2 0.000000000 -1.489124508 1.033245507 Basis: vdz+diffuse ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 41 Number of electrons: 10 Spin: 0 Number of orbitals: 41 Occupied orbitals:[1, 2, 3, 4, 5] Number of fitting functions in jkfit: 150 Number of fitting functions in jkfit after Cholesky: 150 Iter Energy DE Res Time 1 -75.72220400 -75.72220400 4.79e+00 0.00 2 -76.01983725 -0.29763325 1.45e-01 0.01 3 -76.03362691 -0.01378966 6.62e-03 0.01 4 -76.03520216 -0.00157524 2.66e-03 0.01 5 -76.03567516 -0.00047300 3.65e-05 0.02 6 -76.03568721 -0.00001205 3.04e-06 0.02 7 -76.03568844 -0.00000123 7.78e-08 0.02 8 -76.03568847 -0.00000004 1.87e-09 0.03 9 -76.03568847 -0.00000000 5.28e-11 0.03 DF-HF energy: -76.03568847448626 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... Number of orbitals: 41 Number of electrons: 10 Spin: 0 Number of orbitals: 41 Occupied orbitals:[1, 2, 3, 4, 5] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Number of fitting functions in jkfit: 150 Number of fitting functions in jkfit after Cholesky: 150 Occupied orbital energies: [-20.583674889414873, -1.3358025347463662, -0.6957397217246563, -0.5781289271510761, -0.5060717285120001] Number of fitting functions in mpfit: 118 Number of fitting functions in mpfit after Cholesky: 118 Reference energy: -76.035688474486 Freezing 1 occupied orbitals ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-MP2 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Time for DF-MP2: 3-index integrals: 0.02 Save doubles amplitudes to file cc_amplitudes_2 Time for energy calculation: 0.00 MP2 correlation energy: -0.223593287952 MP2 total energy: -76.259281762438 SCS-MP2 total energy: -76.254831933893 ═══════════════════════════════════════════════════════════════ 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 0.00 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 0.01 7 -75.79199533 -0.00000159 2.54e-07 0.02 8 -75.79199544 -0.00000011 6.80e-09 0.02 9 -75.79199545 -0.00000000 5.68e-10 0.02 10 -75.79199545 -0.00000000 4.51e-11 0.03 DF-UHF energy: -75.79199544709887 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... 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] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file 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: [-1.5640344943391806, -0.8401058955233972, -0.7836660809231897, -0.7659036217615024, -0.16712997492160517] Occupied β orbital energies: [-1.3652459647085364, -0.7945156276998381, -0.6904699134625852] 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 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file wf.h5 for reading ... Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.04163779 -0.18090298 0.00076344 1.49e-02 0.04 2 1.05038797 -0.18571768 0.00010990 1.70e-03 0.08 3 1.05561444 -0.18654675 0.00011210 1.38e-04 0.12 4 1.05715900 -0.18663977 0.00002625 1.98e-05 0.17 5 1.05769041 -0.18665624 -0.00000089 2.98e-06 0.20 6 1.05785690 -0.18665839 -0.00000077 2.90e-07 0.24 7 1.05787855 -0.18665856 -0.00000021 2.84e-08 0.29 8 1.05787729 -0.18665858 0.00000007 5.33e-09 0.33 9 1.05787468 -0.18665860 -0.00000006 2.73e-10 0.37 10 1.05787414 -0.18665861 -0.00000005 1.43e-11 0.41 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: 0.41 UDCSD correlation energy: -0.186658605405 UDCSD total energy: -75.978654052504 SCS-UDCSD total energy: -75.995213635982 Time for CC: 0.41 Time for ground state CC: 0.42 ═══════════════════════════════════════════════════════════════ 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 0.07 5 -75.63308155 -0.00017760 6.77e-05 0.09 6 -75.63311306 -0.00003151 1.76e-05 0.11 7 -75.63312301 -0.00000995 1.16e-06 0.13 8 -75.63312354 -0.00000053 4.55e-08 0.15 9 -75.63312356 -0.00000002 8.49e-10 0.17 10 -75.63312356 -0.00000000 1.38e-11 0.19 DF-UHF energy: -75.63312356180255 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... 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] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Freezing 1 occupied orbitals norbs: 23 Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Reference energy: -75.63312356180253 writing fcidump DF_UHF_TEST.FCIDUMP Write fcidump DF_UHF_TEST.FCIDUMP ═══════════════════════════════════════════════════════════════ UHFTime for read fcidump: 0.31 Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4] Occupied β orbitals:[1, 2, 3] Occupied α orbital energies: [-1.88822056836769, -1.1881783875625467, -1.1198245944058935, -1.0830297172847316] Occupied β orbital energies: [-1.7288848363921028, -1.1490978096548123, -1.0315491880581613] 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 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file wf.h5 for reading ... Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.03657778 -0.16575341 0.00056330 1.39e-02 0.03 2 1.04300836 -0.16980045 0.00012286 1.63e-03 0.07 3 1.04680507 -0.17048360 0.00009755 1.52e-04 0.11 4 1.04792073 -0.17057536 0.00002104 2.53e-05 0.15 5 1.04833081 -0.17059635 -0.00000048 4.32e-06 0.18 6 1.04847194 -0.17060044 0.00000055 4.13e-07 0.22 7 1.04849395 -0.17060089 0.00000037 3.19e-08 0.27 8 1.04849638 -0.17060091 0.00000024 5.00e-09 0.31 9 1.04849655 -0.17060091 0.00000019 4.84e-10 0.35 10 1.04849658 -0.17060091 0.00000003 6.10e-11 0.39 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: 0.39 UCCSD correlation energy: -0.170600912256 UCCSD total energy: -75.803724474058 SCS-UCCSD total energy: -75.845049914693 Time for CC: 0.39 Time for ground state CC: 0.70 ═══════════════════════════════════════════════════════════════ Geometry: /home/pkgeval/.julia/packages/ElemCo/HTxfI/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: -74.45910852101983 Initial norm of g: 2.689729453181926 Iter Energy DE norm(g) Time trust sumx2 α microIter 1 -74.79998917 -0.34088065 1.41192431 45.40 0.632000 0.175444 2.174559 8 3 2 -75.29785073 -0.49786156 0.85094228 47.35 0.758400 0.682298 1.214347 14 3 3 -75.38635338 -0.08850265 0.33222849 47.36 0.910080 0.301982 1.000000 15 3 4 -75.39291428 -0.00656090 0.21812260 47.37 0.910080 0.089883 1.000000 5 1 5 -75.39436514 -0.00145087 0.13110035 47.38 0.910080 0.038693 1.000000 3 1 6 -75.39487860 -0.00051346 0.08658222 47.39 0.910080 0.028636 1.000000 4 1 7 -75.39508859 -0.00020998 0.05452338 47.40 0.910080 0.017030 1.000000 4 1 8 -75.39517262 -0.00008403 0.03549110 47.41 0.910080 0.011386 1.000000 4 1 9 -75.39520772 -0.00003511 0.02269442 47.42 0.910080 0.007189 1.000000 4 1 10 -75.39522211 -0.00001439 0.01466165 47.43 0.910080 0.004690 1.000000 4 1 11 -75.39522811 -0.00000599 0.00941904 47.44 0.910080 0.003013 1.000000 4 1 12 -75.39523058 -0.00000247 0.00607077 47.45 0.910080 0.001970 1.000000 4 1 13 -75.39523161 -0.00000103 0.00390563 47.45 0.910080 0.001299 1.000000 4 1 14 -75.39523203 -0.00000043 0.00251530 47.46 0.910080 0.000889 1.000000 4 1 15 -75.39523221 -0.00000018 0.00161897 47.47 0.910080 0.000645 1.000000 4 1 16 -75.39523228 -0.00000007 0.00104238 47.48 0.910080 0.000512 1.000000 4 1 17 -75.39523231 -0.00000003 0.00067103 47.49 0.910080 0.000446 1.000000 4 1 18 -75.39523233 -0.00000001 0.00043201 47.50 0.910080 0.000417 1.000000 4 1 19 -75.39523233 -0.00000001 0.00027812 47.51 0.910080 0.000404 1.000000 4 1 20 -75.39523233 -0.00000000 0.00017905 47.52 0.910080 0.000400 1.000000 4 1 21 -75.39523233 -0.00000000 0.00011527 47.53 0.910080 0.000399 1.000000 4 1 22 -75.39523233 -0.00000000 0.00007421 47.54 0.910080 0.000400 1.000000 4 1 23 -75.39523233 -0.00000000 0.00004777 47.54 0.910080 0.000405 1.000000 4 1 24 -75.39523233 -0.00000000 0.00003076 47.55 0.910080 0.000405 1.000000 4 1 25 -75.39523233 -0.00000000 0.00001980 47.56 0.910080 0.000408 1.000000 4 1 26 -75.39523233 -0.00000000 0.00001275 47.57 0.910080 0.000392 1.000000 4 1 27 -75.39523233 -0.00000000 0.00000821 47.58 0.910080 0.000515 1.000000 4 1 28 -75.39523233 -0.00000000 0.00000529 47.59 0.910080 0.001111 1.000000 3 1 Not converged! Opening dump file wf.h5 for writing ... Dumping orbitals ... Test Summary: | Pass Total Time DF | 38 38 3m57.2s DF-HF Closed-Shell Test | 8 8 1m30.1s DF-HF Closed-Shell Test 2 | 4 4 5.8s DF-HF Open-Shell Test | 4 4 7.0s DF-MCSCF HIGH-SPIN OPEN SHELL Test | 1 1 2m12.1s Levenshtein Distance and Basis Set Suggestions | 21 21 1.4s Geometry: bohr O1 0.000000000 0.000000000 -0.130186067 H1 0.000000000 1.489124508 1.033245507 H1 0.000000000 -1.489124508 1.033245507 O2 3.000000000 0.000000000 -0.130186067 H2 3.000000000 1.489124508 1.033245507 H2 3.000000000 -1.489124508 1.033245507 Basis: vdz ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 48 Number of electrons: 20 Spin: 0 Number of orbitals: 48 Occupied orbitals:[1, 2, 3, 4, 5, 6, 7, 8, 9, 10] Number of fitting functions in jkfit: 232 Number of fitting functions in jkfit after Cholesky: 232 Iter Energy DE Res Time 1 -151.04546017 -151.04546017 4.69e+00 0.01 2 -151.69385053 -0.64839036 2.76e-01 0.02 3 -151.73213216 -0.03828164 2.50e-02 0.03 4 -151.74309826 -0.01096610 6.60e-03 0.03 5 -151.74482897 -0.00173071 5.82e-05 0.04 6 -151.74488509 -0.00005612 7.58e-06 0.05 7 -151.74489835 -0.00001327 7.64e-07 0.06 8 -151.74489951 -0.00000116 7.04e-08 0.06 9 -151.74489960 -0.00000009 4.68e-09 0.07 10 -151.74489961 -0.00000001 1.37e-10 0.08 11 -151.74489961 -0.00000000 1.12e-11 0.09 DF-HF energy: -151.7448996058252 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... Number of orbitals: 48 Number of electrons: 20 Spin: 0 Number of orbitals: 48 Occupied orbitals:[1, 2, 3, 4, 5, 6, 7, 8, 9, 10] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Number of fitting functions in jkfit: 232 Number of fitting functions in jkfit after Cholesky: 232 Occupied orbital energies: [-20.514531513585176, -20.514452880127806, -1.4208824778000233, -1.2381288167038205, -0.7470346817607051, -0.6405233793222287, -0.6101596632780713, -0.6012340925908671, -0.4895478977936, -0.25667573181106146] Number of fitting functions in mpfit: 168 Number of fitting functions in mpfit after Cholesky: 168 Reference energy: -151.744899605825 Freezing 2 occupied orbitals ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-MP2 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Time for DF-MP2: 3-index integrals: 0.05 Save doubles amplitudes to file cc_amplitudes_2 Time for energy calculation: 0.01 MP2 correlation energy: -0.431859473443 MP2 total energy: -152.176759079269 SCS-MP2 total energy: -152.165932586516 ═══════════════════════════════════════════════════════════════ Generating integrals Number of orbitals: 48 Number of electrons: 20 Spin: 0 Number of orbitals: 48 Occupied orbitals:[1, 2, 3, 4, 5, 6, 7, 8, 9, 10] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Freezing 2 occupied orbitals Number of fitting functions in mpfit: 168 Number of fitting functions in mpfit after Cholesky: 168 norbs: 46 Number of fitting functions in jkfit: 232 Number of fitting functions in jkfit after Cholesky: 232 Reference energy: -151.74489960582525 ═══════════════════════════════════════════════════════════════ Number of orbitals: 46 Occupied orbitals:[1, 2, 3, 4, 5, 6, 7, 8] Occupied orbital energies: [-1.4208824778000224, -1.238128816703823, -0.7470346817607048, -0.6405233793222286, -0.6101596632780706, -0.6012340925908662, -0.4895478977936022, -0.25667573181106235] Time for fock matrix: 0.01 HF energy: -151.744899605825 Time for HF energy: 0.01 MP2 correlation energy: -0.431859473457 MP2 total energy: -152.176759079282 SCS-MP2 total energy: -152.165932586530 Time for MP2: 0.01 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file wf.h5 for reading ... Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.11480483 -0.44681264 0.00072083 3.49e-02 0.14 2 1.12556708 -0.45771184 0.00134056 3.83e-03 0.30 3 1.13721600 -0.45958515 0.00073464 4.68e-04 0.47 4 1.14352410 -0.45990786 0.00035407 1.36e-04 0.65 5 1.14725826 -0.46003600 0.00018710 4.70e-05 0.85 6 1.15109905 -0.46006915 0.00004900 9.91e-06 1.03 7 1.15343645 -0.46004875 0.00000645 7.49e-07 1.22 8 1.15384799 -0.46004268 0.00000089 1.17e-07 1.43 9 1.15389756 -0.46004173 -0.00000227 2.13e-08 1.61 10 1.15394051 -0.46004129 -0.00000049 3.32e-09 1.80 11 1.15392293 -0.46004160 -0.00000034 4.23e-10 1.96 12 1.15392957 -0.46004153 0.00000001 6.40e-11 2.10 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.01535192 |T2|²: 0.13857765 Time for total: 2.10 DCSD correlation energy: -0.460041528113 DCSD total energy: -152.204941133938 SCS-DCSD total energy: -152.238128180105 Time for CC: 2.10 Time for ground state CC: 2.12 ═══════════════════════════════════════════════════════════════ Geometry or basis changed, the integrals will be regenerated. ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 48 Number of electrons: 10 Spin: 0 Number of orbitals: 48 Occupied orbitals:[1, 2, 3, 4, 5] Number of fitting functions in jkfit: 232 Number of fitting functions in jkfit after Cholesky: 232 Iter Energy DE Res Time 1 -75.71294790 -75.71294790 2.76e+00 0.00 2 -76.01143926 -0.29849136 7.70e-02 0.01 3 -76.02485544 -0.01341618 3.19e-03 0.01 4 -76.02599727 -0.00114184 9.74e-04 0.02 5 -76.02625189 -0.00025462 2.07e-05 0.02 6 -76.02626248 -0.00001059 1.95e-06 0.03 7 -76.02626383 -0.00000134 4.34e-08 0.04 8 -76.02626385 -0.00000003 1.13e-09 0.04 9 -76.02626385 -0.00000000 2.23e-11 0.05 DF-HF energy: -76.0262638508974 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... Number of orbitals: 48 Number of electrons: 10 Spin: 0 Number of orbitals: 48 Occupied orbitals:[1, 2, 3, 4, 5] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Number of fitting functions in jkfit: 232 Number of fitting functions in jkfit after Cholesky: 232 Occupied orbital energies: [-20.568962115886844, -1.3241338875297584, -0.6837661503660138, -0.5677452664778484, -0.49554029328139065] Number of fitting functions in mpfit: 168 Number of fitting functions in mpfit after Cholesky: 168 Reference energy: -76.026263850897 Freezing 1 occupied orbitals ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-MP2 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Time for DF-MP2: 3-index integrals: 0.05 Save doubles amplitudes to file cc_amplitudes_2 Time for energy calculation: 0.00 MP2 correlation energy: -0.210310338556 MP2 total energy: -76.236574189453 SCS-MP2 total energy: -76.232561056218 ═══════════════════════════════════════════════════════════════ Generating integrals Number of orbitals: 48 Number of electrons: 10 Spin: 0 Number of orbitals: 48 Occupied orbitals:[1, 2, 3, 4, 5] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Freezing 1 occupied orbitals Number of fitting functions in mpfit: 168 Number of fitting functions in mpfit after Cholesky: 168 norbs: 47 Number of fitting functions in jkfit: 232 Number of fitting functions in jkfit after Cholesky: 232 Reference energy: -76.02626385089738 ═══════════════════════════════════════════════════════════════ Number of orbitals: 47 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3241338875297581, -0.6837661503660127, -0.5677452664778476, -0.495540293281391] Time for fock matrix: 0.00 HF energy: -76.026263850897 Time for HF energy: 0.00 MP2 correlation energy: -0.210310338563 MP2 total energy: -76.236574189460 SCS-MP2 total energy: -76.232561056225 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file wf.h5 for reading ... Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.05543124 -0.21885425 0.00038767 1.59e-02 0.06 2 1.06063231 -0.22366493 0.00039104 1.67e-03 0.13 3 1.06537805 -0.22437201 0.00015125 1.35e-04 0.21 4 1.06697160 -0.22441838 0.00002719 1.30e-05 0.29 5 1.06744152 -0.22441962 0.00001027 1.23e-06 0.35 6 1.06755811 -0.22441761 0.00000328 1.73e-07 0.42 7 1.06759546 -0.22441664 0.00000031 2.09e-08 0.49 8 1.06760820 -0.22441633 -0.00000004 2.85e-09 0.56 9 1.06761089 -0.22441623 -0.00000020 4.90e-10 0.62 10 1.06761182 -0.22441621 -0.00000009 8.52e-11 0.69 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00195396 |T2|²: 0.06565787 Time for total: 0.69 DCSD correlation energy: -0.224416212543 DCSD total energy: -76.250680063440 SCS-DCSD total energy: -76.266705294926 Time for CC: 0.69 Time for ground state CC: 0.70 ═══════════════════════════════════════════════════════════════ Geometry or basis changed, the integrals will be regenerated. ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DF-HF ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 48 Number of electrons: 20 Spin: 0 Number of orbitals: 48 Occupied orbitals:[1, 2, 3, 4, 5, 6, 7, 8, 9, 10] Number of fitting functions in jkfit: 232 Number of fitting functions in jkfit after Cholesky: 232 Iter Energy DE Res Time 1 -151.04546017 -151.04546017 4.69e+00 0.01 2 -151.69385053 -0.64839036 2.76e-01 0.01 3 -151.73213216 -0.03828164 2.50e-02 0.02 4 -151.74309826 -0.01096610 6.60e-03 0.03 5 -151.74482897 -0.00173071 5.82e-05 0.03 6 -151.74488509 -0.00005612 7.58e-06 0.04 7 -151.74489835 -0.00001327 7.64e-07 0.05 8 -151.74489951 -0.00000116 7.04e-08 0.06 9 -151.74489960 -0.00000009 4.68e-09 0.06 10 -151.74489961 -0.00000001 1.37e-10 0.07 11 -151.74489961 -0.00000000 1.12e-11 0.08 DF-HF energy: -151.7448996058252 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... Test Summary: | Pass Total Time System | 7 7 17.6s Dummy Closed-Shell Test | 7 7 17.4s ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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 1.80 2 -0.60973814 -0.10227212 1.49e-03 2.47 3 -0.61207201 -0.00233387 5.17e-05 2.47 4 -0.61224017 -0.00016816 3.23e-09 2.47 5 -0.61224018 -0.00000001 3.60e-10 2.47 6 -0.61224018 -0.00000000 1.29e-10 2.47 7 -0.61224018 -0.00000000 6.59e-11 2.47 DF-HF energy: -0.6122401827121476 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... Dumping orbitals ... ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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 0.03 2 -7.97419349 -0.08247378 3.85e-02 0.07 3 -7.98922235 -0.01502886 1.70e-02 0.11 4 -7.99137296 -0.00215060 4.06e-03 0.15 5 -7.99198435 -0.00061139 8.07e-05 0.19 6 -7.99199820 -0.00001385 1.81e-06 0.23 7 -7.99199878 -0.00000058 7.20e-08 0.28 8 -7.99199880 -0.00000001 2.89e-09 0.32 9 -7.99199880 -0.00000000 3.49e-10 0.37 10 -7.99199880 -0.00000000 4.68e-12 0.41 DF-HF energy: -7.991998796258638 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... Dumping orbitals ... Test Summary: | Pass Total Time POS | 2 2 6.8s Positron DF-HF Closed-Shell Test | 2 2 6.7s 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: -76.02145512433417 ═══════════════════════════════════════════════════════════════ Opening dump file wf.h5 for writing ... Dumping orbitals ... Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Occupied orbital energies: [-20.558150568175478, -1.3165583481016414, -0.6762066869197803, -0.5597323590761387, -0.490581728758435] 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: -0.20472298302751019 Using tabulated Laplace points and weights for npoints=8 with Rtab = 8.0 for R = 8.104978738315275 SVD-basis size: 76 SVD-basis size: 31 Calculating intermediates... Starting guess energy: -0.2044070851521036 Iter SqNorm Energy DE Res Time 1 1.03942635 -0.21533121 -0.00021159 1.13e-02 0.03 2 1.04624457 -0.22011186 -0.00011074 9.28e-04 0.06 3 1.04995841 -0.22065832 0.00004129 2.48e-05 0.09 4 1.05054091 -0.22066481 0.00001405 9.84e-07 0.12 5 1.05063630 -0.22065564 0.00000213 4.57e-08 0.15 6 1.05064890 -0.22065384 0.00000042 1.82e-09 0.18 7 1.05065116 -0.22065357 0.00000008 2.54e-11 0.21 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00075403 |T2|²: 0.04989713 SVD-DCSD correlation energy: -0.220653574525 SVD-DCSD total energy: -76.242108698859 SVD-DCSD corrected correlation energy: -0.220969472401 SVD-DCSD corrected total energy: -76.242424596735 SCS-SVD-DCSD total energy: -76.258162103973 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Occupied orbital energies: [-20.558150568175478, -1.3165583481016414, -0.6762066869197803, -0.5597323590761387, -0.490581728758435] 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: -0.20472298302751019 Using tabulated Laplace points and weights for npoints=8 with Rtab = 8.0 for R = 8.104978738315275 SVD-basis size: 76 SVD-basis size: 31 Calculating intermediates... Starting guess energy: -0.2044070851521036 Iter SqNorm Energy DE Res Time 1 1.03942635 -0.21533121 -0.00021157 9.34e-03 0.01 2 1.04591624 -0.21904602 -0.00035955 6.99e-04 0.02 3 1.04877390 -0.21960195 -0.00001261 9.85e-06 0.04 4 1.04906037 -0.21962646 -0.00000017 1.35e-07 0.05 5 1.04908278 -0.21962661 0.00000006 1.08e-09 0.07 6 1.04908295 -0.21962654 -0.00000003 9.27e-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: 0.04908295 SVD-DCD correlation energy: -0.219626538593 SVD-DCD total energy: -76.241081662927 SVD-DCD corrected correlation energy: -0.219942436469 SVD-DCD corrected total energy: -76.241397560803 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Occupied orbital energies: [-20.558150568175478, -1.3165583481016414, -0.6762066869197803, -0.5597323590761387, -0.490581728758435] 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: -0.20472298302751019 Using tabulated Laplace points and weights for npoints=8 with Rtab = 8.0 for R = 8.104978738315275 SVD-basis size: 76 SVD-basis size: 31 Calculating intermediates... Starting guess energy: -0.2044070851521036 Iter SqNorm Energy DE Res Time 1 1.03942635 -0.21537716 -0.00023184 1.18e-02 0.02 2 1.04633786 -0.22029221 -0.00008659 9.59e-04 0.05 3 1.05012861 -0.22082644 0.00004470 2.58e-05 0.07 4 1.05072539 -0.22083391 0.00001486 1.17e-06 0.10 5 1.05083020 -0.22082501 0.00000250 6.70e-08 0.12 6 1.05084616 -0.22082297 0.00000054 2.72e-09 0.15 7 1.05084885 -0.22082265 0.00000010 4.15e-11 0.18 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00081695 |T2|²: 0.05003190 SVD-DCSD correlation energy: -0.220822645383 SVD-DCSD total energy: -76.242277769717 SVD-DCSD corrected correlation energy: -0.221138543259 SVD-DCSD corrected total energy: -76.242593667593 SCS-SVD-DCSD total energy: -76.258335590631 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Occupied orbital energies: [-20.558150568175478, -1.3165583481016414, -0.6762066869197803, -0.5597323590761387, -0.490581728758435] 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: -0.20472298302751019 Read doubles amplitudes from file cc_amplitudes_2 Read singles amplitudes from file cc_amplitudes_1 Using tabulated Laplace points and weights for npoints=8 with Rtab = 8.0 for R = 8.104978738315275 SVD-basis size: 76 SVD-basis size: 31 Calculating intermediates... Starting guess energy: -0.20472298302751016 Iter SqNorm Energy DE Res Time 1 1.05330227 -0.21592941 0.00023854 1.17e-02 0.03 2 1.05995882 -0.21983452 0.00004799 9.91e-04 0.06 3 1.06338726 -0.22029180 0.00006614 3.11e-05 0.09 4 1.06402748 -0.22028936 0.00002072 1.31e-06 0.11 5 1.06414348 -0.22027946 0.00000445 8.52e-08 0.14 6 1.06416795 -0.22027711 0.00000136 1.14e-08 0.17 7 1.06417503 -0.22027630 0.00000038 1.23e-09 0.21 8 1.06417748 -0.22027603 0.00000010 6.61e-11 0.24 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00080441 |T2|²: 0.06337307 SVD-DCSD correlation energy: -0.220276034932 SVD-DCSD total energy: -76.241731159266 SCS-SVD-DCSD total energy: -76.257615131283 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Occupied orbital energies: [-20.558150568175478, -1.3165583481016414, -0.6762066869197803, -0.5597323590761387, -0.490581728758435] 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: -0.20472298302751019 Read doubles amplitudes from file cc_amplitudes_2 Read singles amplitudes from file cc_amplitudes_1 Using tabulated Laplace points and weights for npoints=8 with Rtab = 8.0 for R = 8.104978738315275 SVD-basis size: 76 SVD-basis size: 31 Calculating intermediates... Starting guess energy: -0.22029910835219932 Iter SqNorm Energy DE Res Time 1 1.06417773 -0.22060098 -0.00009248 1.44e-04 0.05 2 1.06417423 -0.22055136 -0.00003535 1.66e-06 0.09 3 1.06409706 -0.22055392 -0.00001110 1.11e-07 0.12 4 1.06407091 -0.22055434 -0.00000171 1.25e-08 0.15 5 1.06405937 -0.22055486 -0.00000039 5.43e-10 0.24 6 1.06405757 -0.22055502 -0.00000013 8.58e-11 0.27 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00079528 |T2|²: 0.06326229 SVD-DCSD correlation energy: -0.220555023439 SVD-DCSD total energy: -76.242010147773 SCS-SVD-DCSD total energy: -76.257931627260 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Occupied orbital energies: [-20.558150568175478, -1.3165583481016414, -0.6762066869197803, -0.5597323590761387, -0.490581728758435] 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: -0.20472298302751019 Read doubles amplitudes from file cc_amplitudes_2 Read singles amplitudes from file cc_amplitudes_1 Using tabulated Laplace points and weights for npoints=8 with Rtab = 8.0 for R = 8.104978738315275 SVD-basis size: 76 SVD-basis size: 31 Calculating intermediates... Starting guess energy: -0.2205779479983217 Iter SqNorm Energy DE Res Time 1 1.06405688 -0.22038847 -0.00019730 6.76e-04 0.02 2 1.06376828 -0.22041276 -0.00002089 1.03e-05 0.05 3 1.06365085 -0.22040850 -0.00000059 5.31e-07 0.07 4 1.06363428 -0.22040827 0.00000083 2.79e-08 0.10 5 1.06363480 -0.22040811 0.00000067 1.37e-09 0.13 6 1.06363602 -0.22040784 0.00000028 1.66e-10 0.15 7 1.06363687 -0.22040774 0.00000007 2.69e-11 0.18 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00079740 |T2|²: 0.06283947 SVD-DCSD correlation energy: -0.220407737253 SVD-DCSD total energy: -76.241862861588 SCS-SVD-DCSD total energy: -76.257774751610 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Occupied orbital energies: [-20.558150568175478, -1.3165583481016414, -0.6762066869197803, -0.5597323590761387, -0.490581728758435] 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: -0.20472298302751019 Read doubles amplitudes from file cc_amplitudes_2 Read singles amplitudes from file cc_amplitudes_1 Using tabulated Laplace points and weights for npoints=8 with Rtab = 8.0 for R = 8.104978738315275 SVD-basis size: 76 SVD-basis size: 31 Calculating intermediates... Starting guess energy: -0.22043027261813702 Iter SqNorm Energy DE Res Time 1 1.06363736 -0.22024321 0.00008182 8.84e-04 0.03 2 1.06398556 -0.22030209 0.00006048 1.32e-05 0.06 3 1.06413041 -0.22028179 0.00001185 6.07e-07 0.08 4 1.06416932 -0.22027692 0.00000196 2.98e-08 0.11 5 1.06417680 -0.22027593 0.00000000 1.05e-09 0.14 6 1.06417790 -0.22027596 -0.00000007 3.77e-11 0.17 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00080473 |T2|²: 0.06337317 SVD-DCSD correlation energy: -0.220275956379 SVD-DCSD total energy: -76.241731080713 SCS-SVD-DCSD total energy: -76.257615056797 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Occupied orbital energies: [-20.558150568175478, -1.3165583481016414, -0.6762066869197803, -0.5597323590761387, -0.490581728758435] 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: -0.20472298302751019 Read doubles amplitudes from file cc_amplitudes_2 Read singles amplitudes from file cc_amplitudes_1 Using tabulated Laplace points and weights for npoints=8 with Rtab = 8.0 for R = 8.104978738315275 SVD-basis size: 76 SVD-basis size: 31 Calculating intermediates... Starting guess energy: -0.2202991947342698 Iter SqNorm Energy DE Res Time 1 1.06417789 -0.22007436 -0.00018919 6.60e-04 0.03 2 1.06389714 -0.22025051 -0.00001256 4.54e-05 0.07 3 1.06382896 -0.22027492 0.00000389 1.21e-06 0.09 4 1.06383785 -0.22027717 0.00000109 8.40e-08 0.12 5 1.06384545 -0.22027714 0.00000048 4.30e-09 0.15 6 1.06384727 -0.22027685 0.00000021 5.16e-10 0.18 7 1.06384788 -0.22027678 0.00000009 1.08e-10 0.21 8 1.06384836 -0.22027673 0.00000003 8.95e-12 0.24 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00081167 |T2|²: 0.06303668 SVD-DCSD correlation energy: -0.220276732942 SVD-DCSD total energy: -76.241731857276 SCS-SVD-DCSD total energy: -76.257611430885 ═══════════════════════════════════════════════════════════════ Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Number of fitting functions in jkfit: 139 Number of fitting functions in jkfit after Cholesky: 139 Occupied orbital energies: [-20.558150568175478, -1.3165583481016414, -0.6762066869197803, -0.5597323590761387, -0.490581728758435] 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: -0.22029979505355407 Iter SqNorm Energy DE Res Time 1 1.06303676 -0.21880548 -0.00045898 3.71e-03 0.04 2 1.06224136 -0.22023753 0.00035877 1.71e-04 0.14 3 1.06292830 -0.22018957 0.00008858 1.59e-05 0.17 4 1.06326115 -0.22014889 0.00001501 1.24e-06 0.21 5 1.06334761 -0.22014412 0.00000310 2.08e-07 0.24 6 1.06337960 -0.22014253 0.00000039 2.25e-08 0.28 7 1.06338929 -0.22014158 0.00000022 1.19e-09 0.32 8 1.06338967 -0.22014142 0.00000007 8.98e-11 0.35 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00077191 |T2|²: 0.06261776 SVD-DCSD correlation energy: -0.220141419275 SVD-DCSD total energy: -76.241596543609 SCS-SVD-DCSD total energy: -76.257478150078 ═══════════════════════════════════════════════════════════════ FCIDump: /home/pkgeval/.julia/packages/ElemCo/HTxfI/test/files/H2O.FCIDUMP 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: 0.01 HF energy: -75.645764593319 Time for HF energy: 0.01 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 0.05 4 1.27692371 -0.31047271 0.00050103 4.38e-04 0.06 5 1.31117337 -0.31103337 0.00033895 7.40e-05 0.08 6 1.31787326 -0.31121226 0.00001559 3.05e-05 0.10 7 1.32295129 -0.31139067 -0.00005982 6.57e-06 0.11 8 1.32522900 -0.31146533 -0.00001698 7.74e-07 0.13 9 1.32567806 -0.31149007 -0.00000165 1.04e-07 0.15 10 1.32570513 -0.31149437 -0.00000318 1.74e-08 0.17 11 1.32572354 -0.31149586 -0.00000249 3.01e-09 0.19 12 1.32572334 -0.31149642 -0.00000182 6.62e-10 0.20 13 1.32572155 -0.31149670 -0.00000084 1.02e-10 0.22 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: 0.24 CCSD correlation energy: -0.311496830340 CCSD total energy: -75.957261423659 SCS-CCSD total energy: -76.036536157849 Time for CC: 0.24 CCSD[T] total energy: -75.975952849151 CCSD(T) correlation energy: -0.329259683661 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: 0.01 T^ijk_abc-free-decomposition Intermediate triples SVD-basis size: 58 Triples SVD-basis size: 44 Time for triples decomposition: 0.09 Time for intermediates for SVD-T: 0.01 SVD-CCSD(T) correlation energy: -0.329458234747 Time for SVD-CCSD(T): 0.08 Iter SqNorm Energy DE Res Time 1 1.37687738 -0.32963676 0.00515625 1.01e-01 0.21 2 1.48360996 -0.32761323 0.00584170 4.48e-02 0.43 3 1.67156605 -0.33114388 0.00326464 1.53e-02 0.65 4 1.74468788 -0.32913009 0.00009635 9.27e-03 0.89 5 1.97404009 -0.32984604 -0.00082910 3.30e-03 1.12 6 2.26900592 -0.32992349 -0.00073723 3.64e-04 1.40 7 2.29770990 -0.32990472 -0.00035204 1.57e-04 1.65 8 2.32111509 -0.32998952 0.00005110 6.93e-05 1.90 9 2.31117569 -0.33001230 0.00014728 2.28e-05 2.17 10 2.31960591 -0.33002776 0.00011667 5.65e-06 2.51 11 2.32015858 -0.33003057 0.00003963 1.61e-06 2.91 12 2.32474389 -0.33001833 0.00000624 2.93e-07 3.12 13 2.32444002 -0.33001996 -0.00000098 6.38e-08 3.33 14 2.32513067 -0.33001697 -0.00000266 1.27e-08 3.64 15 2.32536608 -0.33001827 -0.00000202 4.15e-09 3.85 16 2.32538354 -0.33001730 -0.00000133 1.32e-09 4.14 17 2.32532598 -0.33001764 -0.00000056 2.50e-10 4.40 18 2.32530837 -0.33001752 -0.00000036 6.77e-11 4.61 |T1|²: 0.02090389 |T2|²: 0.38648516 |T3|²: 0.91791933 Time for iterations: 4.61 SVD-DC-CCSDT correlation energy: -0.330017516637 SVD-DC-CCSDT total energy: -75.975782109956 SVD-DC-CCSDT - SVD-CCSD(T): -0.000559281890 SVD-CCSD(T) - CCSD(T): -0.000198551087 (T)-corrected SVD-DC-CCSDT correlation energy: -0.329818965550 (T)-corrected SVD-DC-CCSDT total energy: -75.975583558870 Time for SVD-T: 4.80 Time for ground state CC: 5.07 ═══════════════════════════════════════════════════════════════ 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 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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 0.11 9 1.32567806 -0.31149007 -0.00000165 1.04e-07 0.13 10 1.32570513 -0.31149437 -0.00000318 1.74e-08 0.14 11 1.32572354 -0.31149586 -0.00000249 3.01e-09 0.15 12 1.32572334 -0.31149642 -0.00000182 6.62e-10 0.17 13 1.32572155 -0.31149670 -0.00000084 1.02e-10 0.18 14 1.32571740 -0.31149683 -0.00000045 1.77e-11 0.20 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: 0.20 CCSD correlation energy: -0.311496830340 CCSD total energy: -75.957261423659 SCS-CCSD total energy: -76.036536157849 Time for CC: 0.20 CCSD[T] total energy: -75.975952849151 CCSD(T) correlation energy: -0.329259683661 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: 44 Time for triples decomposition: 0.19 Time for intermediates for SVD-T: 0.01 SVD-CCSD(T) correlation energy: -0.329445198373 Time for SVD-CCSD(T): 0.09 Iter SqNorm Energy DE Res Time 1 1.37685753 -0.32962379 0.00515311 1.02e-01 0.30 2 1.48368051 -0.32762553 0.00582340 4.49e-02 0.62 3 1.67189061 -0.33116658 0.00325174 1.53e-02 0.92 4 1.74494362 -0.32915284 0.00011158 9.23e-03 1.21 5 1.97328150 -0.32988174 -0.00081585 3.31e-03 1.48 6 2.26686540 -0.32994556 -0.00073348 3.66e-04 1.87 7 2.29427138 -0.32992801 -0.00035358 1.61e-04 2.19 8 2.31912595 -0.33001389 0.00004874 7.15e-05 2.45 9 2.30934492 -0.33003353 0.00015001 2.35e-05 2.72 10 2.31740263 -0.33005111 0.00011667 5.76e-06 3.06 11 2.31854060 -0.33005232 0.00003884 1.54e-06 3.35 12 2.32294186 -0.33004032 0.00000610 2.96e-07 3.77 13 2.32256687 -0.33004210 -0.00000107 6.71e-08 4.01 14 2.32329511 -0.33003905 -0.00000287 1.31e-08 4.61 15 2.32351985 -0.33004029 -0.00000164 4.31e-09 4.82 16 2.32357202 -0.33003938 -0.00000130 1.55e-09 5.02 17 2.32353661 -0.33003960 -0.00000056 4.42e-10 5.28 18 2.32346976 -0.33003953 0.00000010 1.39e-10 5.50 19 2.32344113 -0.33003948 0.00000014 3.58e-11 5.70 |T1|²: 0.02087367 |T2|²: 0.38655920 |T3|²: 0.91600826 Time for iterations: 5.70 SVD-DC-CCSDT correlation energy: -0.330039482281 SVD-DC-CCSDT total energy: -75.975804075600 SVD-DC-CCSDT - SVD-CCSD(T): -0.000594283908 SVD-CCSD(T) - CCSD(T): -0.000185514712 (T)-corrected SVD-DC-CCSDT correlation energy: -0.329853967569 (T)-corrected SVD-DC-CCSDT total energy: -75.975618560888 Time for SVD-T: 6.01 Time for ground state CC: 6.25 ═══════════════════════════════════════════════════════════════ 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 0.05 4 1.27692371 -0.31047271 0.00050103 4.38e-04 0.07 5 1.31117337 -0.31103337 0.00033895 7.40e-05 0.09 6 1.31787326 -0.31121226 0.00001559 3.05e-05 0.11 7 1.32295129 -0.31139067 -0.00005982 6.57e-06 0.12 8 1.32522900 -0.31146533 -0.00001698 7.74e-07 0.14 9 1.32567806 -0.31149007 -0.00000165 1.04e-07 0.15 10 1.32570513 -0.31149437 -0.00000318 1.74e-08 0.17 11 1.32572354 -0.31149586 -0.00000249 3.01e-09 0.19 12 1.32572334 -0.31149642 -0.00000182 6.62e-10 0.20 13 1.32572155 -0.31149670 -0.00000084 1.02e-10 0.22 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: 0.24 CCSD correlation energy: -0.311496830340 CCSD total energy: -75.957261423659 SCS-CCSD total energy: -76.036536157849 Time for CC: 0.24 CCSD[T] total energy: -75.975952849151 CCSD(T) correlation energy: -0.329259683661 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: 0.02 T^ijk_abc-free-decomposition Intermediate triples SVD-basis size: 58 Triples SVD-basis size: 44 Time for triples decomposition: 0.11 Combined space for project_voXL (triples + contravariant doubles space) project the triples space from the doubles Contravariant doubles SVD-basis size: 19 Combined SVD-basis size: 63 Time for space for project_voXL: 0.00 Time for intermediates for SVD-T: 0.01 SVD-CCSD(T) correlation energy: -0.329457326478 Time for SVD-CCSD(T): 0.12 Iter SqNorm Energy DE Res Time 1 1.37687738 -0.32963593 0.00515682 1.01e-01 0.22 2 1.48360903 -0.32761243 0.00584526 4.48e-02 0.46 3 1.67167274 -0.33114541 0.00327013 1.53e-02 0.69 4 1.74461834 -0.32913137 0.00009314 9.27e-03 0.94 5 1.97388133 -0.32984175 -0.00082895 3.30e-03 1.54 6 2.26887713 -0.32992555 -0.00073522 3.64e-04 1.98 7 2.29802168 -0.32990471 -0.00034958 1.57e-04 2.27 8 2.32118921 -0.32998873 0.00005357 6.86e-05 2.55 9 2.31112523 -0.33001240 0.00014751 2.26e-05 2.85 10 2.31974457 -0.33002772 0.00011703 5.55e-06 3.16 11 2.32077782 -0.33002986 0.00003150 1.46e-06 3.40 12 2.32471497 -0.33001788 0.00000154 2.41e-07 3.60 13 2.32543601 -0.33001897 -0.00000597 5.44e-08 3.81 14 2.32566128 -0.33001649 -0.00000464 1.34e-08 4.13 15 2.32562085 -0.33001758 -0.00000154 4.53e-09 4.35 16 2.32548753 -0.33001738 -0.00000069 1.76e-09 4.56 17 2.32545207 -0.33001742 0.00000032 7.53e-10 5.87 18 2.32535155 -0.33001723 0.00000011 2.56e-10 6.11 19 2.32533404 -0.33001725 0.00000001 7.30e-11 6.46 |T1|²: 0.02090340 |T2|²: 0.38649027 |T3|²: 0.91794038 Time for iterations: 6.46 SVD-DC-CCSDT correlation energy: -0.330017246901 SVD-DC-CCSDT total energy: -75.975781840221 SVD-DC-CCSDT - SVD-CCSD(T): -0.000559920423 SVD-CCSD(T) - CCSD(T): -0.000197642817 (T)-corrected SVD-DC-CCSDT correlation energy: -0.329819604084 (T)-corrected SVD-DC-CCSDT total energy: -75.975584197403 Time for SVD-T: 6.72 Time for ground state CC: 6.98 ═══════════════════════════════════════════════════════════════ 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 0.06 6 1.31787326 -0.31121226 0.00001559 3.05e-05 0.11 7 1.32295129 -0.31139067 -0.00005982 6.57e-06 0.12 8 1.32522900 -0.31146533 -0.00001698 7.74e-07 0.14 9 1.32567806 -0.31149007 -0.00000165 1.04e-07 0.15 10 1.32570513 -0.31149437 -0.00000318 1.74e-08 0.17 11 1.32572354 -0.31149586 -0.00000249 3.01e-09 0.18 12 1.32572334 -0.31149642 -0.00000182 6.62e-10 0.20 13 1.32572155 -0.31149670 -0.00000084 1.02e-10 0.22 14 1.32571740 -0.31149683 -0.00000045 1.77e-11 0.24 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: 0.24 CCSD correlation energy: -0.311496830340 CCSD total energy: -75.957261423659 SCS-CCSD total energy: -76.036536157849 Time for CC: 0.24 CCSD[T] total energy: -75.975952849151 CCSD(T) correlation energy: -0.329259683661 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: 0.02 T^ijk_abc-free-decomposition Intermediate triples SVD-basis size: 58 Triples SVD-basis size: 44 Time for triples decomposition: 0.15 Combined space for project_voXL (triples + contravariant doubles space) Contravariant doubles SVD-basis size: 49 Combined SVD-basis size: 76 Time for space for project_voXL: 0.01 Time for intermediates for SVD-T: 0.01 SVD-CCSD(T) correlation energy: -0.329458234747 Time for SVD-CCSD(T): 0.09 Iter SqNorm Energy DE Res Time 1 1.37687738 -0.32963676 0.00515625 1.01e-01 0.23 2 1.48360996 -0.32761323 0.00584170 4.48e-02 0.48 3 1.67156605 -0.33114388 0.00326464 1.53e-02 0.73 4 1.74468788 -0.32913009 0.00009635 9.27e-03 0.97 5 1.97404009 -0.32984604 -0.00082910 3.30e-03 1.22 6 2.26900592 -0.32992349 -0.00073723 3.64e-04 1.62 7 2.29770990 -0.32990472 -0.00035204 1.57e-04 1.95 8 2.32111509 -0.32998952 0.00005110 6.93e-05 2.26 9 2.31117569 -0.33001230 0.00014728 2.28e-05 2.75 10 2.31960591 -0.33002776 0.00011667 5.65e-06 3.07 11 2.32015858 -0.33003057 0.00003963 1.61e-06 3.46 12 2.32474389 -0.33001833 0.00000624 2.93e-07 3.82 13 2.32444002 -0.33001996 -0.00000098 6.38e-08 4.13 14 2.32513067 -0.33001697 -0.00000266 1.27e-08 4.42 15 2.32536608 -0.33001827 -0.00000202 4.15e-09 4.71 16 2.32538354 -0.33001730 -0.00000133 1.32e-09 4.95 17 2.32532598 -0.33001764 -0.00000056 2.50e-10 5.25 18 2.32530837 -0.33001752 -0.00000036 6.77e-11 5.45 |T1|²: 0.02090389 |T2|²: 0.38648516 |T3|²: 0.91791933 Time for iterations: 5.45 SVD-DC-CCSDT correlation energy: -0.330017516637 SVD-DC-CCSDT total energy: -75.975782109956 SVD-DC-CCSDT - SVD-CCSD(T): -0.000559281890 SVD-CCSD(T) - CCSD(T): -0.000198551087 (T)-corrected SVD-DC-CCSDT correlation energy: -0.329818965550 (T)-corrected SVD-DC-CCSDT total energy: -75.975583558870 Time for SVD-T: 5.73 Time for ground state CC: 5.99 ═══════════════════════════════════════════════════════════════ 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 0.11 8 1.32522900 -0.31146533 -0.00001698 7.74e-07 0.12 9 1.32567806 -0.31149007 -0.00000165 1.04e-07 0.14 10 1.32570513 -0.31149437 -0.00000318 1.74e-08 0.15 11 1.32572354 -0.31149586 -0.00000249 3.01e-09 0.17 12 1.32572334 -0.31149642 -0.00000182 6.62e-10 0.19 13 1.32572155 -0.31149670 -0.00000084 1.02e-10 0.20 14 1.32571740 -0.31149683 -0.00000045 1.77e-11 0.22 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: 0.22 CCSD correlation energy: -0.311496830340 CCSD total energy: -75.957261423659 SCS-CCSD total energy: -76.036536157849 Time for CC: 0.22 CCSD[T] total energy: -75.975952849151 CCSD(T) correlation energy: -0.329259683661 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: 0.02 T^ijk_abc-free-decomposition Intermediate triples SVD-basis size: 58 Triples SVD-basis size: 44 Time for triples decomposition: 0.11 Triples space for project_voXL Time for space for project_voXL: 0.00 Time for intermediates for SVD-T: 0.02 SVD-CCSD(T) correlation energy: -0.329464476381 Time for SVD-CCSD(T): 0.08 Iter SqNorm Energy DE Res Time 1 1.37687738 -0.32964417 0.00517180 1.01e-01 0.22 2 1.48363732 -0.32761834 0.00586495 4.48e-02 0.44 3 1.67215288 -0.33115650 0.00329774 1.54e-02 0.85 4 1.74486534 -0.32914698 0.00009123 9.31e-03 1.08 5 1.97497868 -0.32984653 -0.00081815 3.30e-03 1.37 6 2.27006502 -0.32994022 -0.00071971 3.65e-04 1.64 7 2.29945123 -0.32991584 -0.00033840 1.57e-04 1.90 8 2.32280377 -0.32999971 0.00005722 6.77e-05 2.57 9 2.31309486 -0.33002605 0.00014557 2.22e-05 2.88 10 2.32172620 -0.33004167 0.00011616 5.45e-06 3.29 11 2.32267677 -0.33004360 0.00003157 1.47e-06 3.49 12 2.32652147 -0.33003200 0.00000184 2.33e-07 3.81 13 2.32729547 -0.33003245 -0.00000582 5.23e-08 4.05 14 2.32751249 -0.33003015 -0.00000447 1.31e-08 4.29 15 2.32748933 -0.33003112 -0.00000149 4.61e-09 4.69 16 2.32736056 -0.33003097 -0.00000062 1.80e-09 5.08 17 2.32732021 -0.33003100 -0.00000019 7.53e-10 5.46 18 2.32727384 -0.33003093 -0.00000012 2.82e-10 5.77 19 2.32724392 -0.33003082 0.00000005 8.87e-11 5.99 |T1|²: 0.02087674 |T2|²: 0.38687393 |T3|²: 0.91949325 Time for iterations: 5.99 SVD-DC-CCSDT correlation energy: -0.330030816236 SVD-DC-CCSDT total energy: -75.975795409555 SVD-DC-CCSDT - SVD-CCSD(T): -0.000566339855 SVD-CCSD(T) - CCSD(T): -0.000204792720 (T)-corrected SVD-DC-CCSDT correlation energy: -0.329826023515 (T)-corrected SVD-DC-CCSDT total energy: -75.975590616835 Time for SVD-T: 6.21 Time for ground state CC: 6.45 ═══════════════════════════════════════════════════════════════ 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 0.02 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 0.08 7 1.32295129 -0.31139067 -0.00005982 6.57e-06 0.10 8 1.32522900 -0.31146533 -0.00001698 7.74e-07 0.11 9 1.32567806 -0.31149007 -0.00000165 1.04e-07 0.13 10 1.32570513 -0.31149437 -0.00000318 1.74e-08 0.14 11 1.32572354 -0.31149586 -0.00000249 3.01e-09 0.15 12 1.32572334 -0.31149642 -0.00000182 6.62e-10 0.17 13 1.32572155 -0.31149670 -0.00000084 1.02e-10 0.18 14 1.32571740 -0.31149683 -0.00000045 1.77e-11 0.20 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: 0.20 CCSD correlation energy: -0.311496830340 CCSD total energy: -75.957261423659 SCS-CCSD total energy: -76.036536157849 Time for CC: 0.20 CCSD[T] total energy: -75.975952849151 CCSD(T) correlation energy: -0.329259683661 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: 0.02 T^ijk_abc-free-decomposition Intermediate triples SVD-basis size: 58 Triples SVD-basis size: 44 Time for triples decomposition: 0.13 Full space for project_voXL (not recommended, use project_voXL=false instead) Time for space for project_voXL: 0.00 Time for intermediates for SVD-T: 0.22 SVD-CCSD(T) correlation energy: -0.329458234747 Time for SVD-CCSD(T): 0.09 Iter SqNorm Energy DE Res Time 1 1.37687738 -0.32963676 0.00515625 1.01e-01 0.22 2 1.48360996 -0.32761323 0.00584170 4.48e-02 0.46 3 1.67156605 -0.33114388 0.00326464 1.53e-02 0.70 4 1.74468788 -0.32913009 0.00009635 9.27e-03 0.94 5 1.97404009 -0.32984604 -0.00082910 3.30e-03 1.18 6 2.26900592 -0.32992349 -0.00073723 3.64e-04 1.53 7 2.29770990 -0.32990472 -0.00035204 1.57e-04 1.77 8 2.32111509 -0.32998952 0.00005110 6.93e-05 2.01 9 2.31117569 -0.33001230 0.00014728 2.28e-05 2.26 10 2.31960591 -0.33002776 0.00011667 5.65e-06 2.51 11 2.32015858 -0.33003057 0.00003963 1.61e-06 2.70 12 2.32474389 -0.33001833 0.00000624 2.93e-07 2.90 13 2.32444002 -0.33001996 -0.00000098 6.38e-08 3.10 14 2.32513067 -0.33001697 -0.00000266 1.27e-08 3.38 15 2.32536608 -0.33001827 -0.00000202 4.15e-09 3.62 16 2.32538354 -0.33001730 -0.00000133 1.32e-09 4.03 17 2.32532598 -0.33001764 -0.00000056 2.50e-10 4.27 18 2.32530837 -0.33001752 -0.00000036 6.77e-11 4.48 |T1|²: 0.02090389 |T2|²: 0.38648516 |T3|²: 0.91791933 Time for iterations: 4.48 SVD-DC-CCSDT correlation energy: -0.330017516637 SVD-DC-CCSDT total energy: -75.975782109956 SVD-DC-CCSDT - SVD-CCSD(T): -0.000559281890 SVD-CCSD(T) - CCSD(T): -0.000198551087 (T)-corrected SVD-DC-CCSDT correlation energy: -0.329818965550 (T)-corrected SVD-DC-CCSDT total energy: -75.975583558870 Time for SVD-T: 4.93 Time for ground state CC: 5.16 ═══════════════════════════════════════════════════════════════ Test Summary: | Pass Total Time SVD | 20 20 1m10.1s SVD-DCSD Closed-Shell Test | 9 9 21.6s H2O Closed-Shell SVD-DC-CCSDT Test | 11 11 48.0s ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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/HTxfI/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 Opening dump file wf.h5 for writing ... Dumping orbitals ... Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] 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] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read HF molecular orbitals from TREXIO file 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: -76.02143681442693 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.316552407201277, -0.6761981173706968, -0.5597271529950906, -0.49057128332409583] 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 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file wf.h5 for reading ... 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 0.06 5 1.06330653 -0.21914261 0.00000385 5.42e-07 0.07 6 1.06335104 -0.21914227 0.00000048 7.68e-08 0.09 7 1.06336747 -0.21914209 0.00000031 6.88e-09 0.11 8 1.06337170 -0.21914199 0.00000015 4.06e-10 0.13 9 1.06337253 -0.21914196 0.00000006 2.34e-11 0.15 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: 0.16 DCSD correlation energy: -0.219141964298 DCSD total energy: -76.240578778725 SCS-DCSD total energy: -76.256198508091 Time for CC: 0.16 Time for ground state CC: 0.16 ═══════════════════════════════════════════════════════════════ 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 Opening dump file wf.h5 for writing ... Dumping orbitals ... Number of orbitals: 24 Number of electrons: 10 Spin: 0 Number of orbitals: 24 Occupied orbitals:[1, 2, 3, 4, 5] 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] Opening dump file wf.h5 for reading ... Fetching orbitals ... Read HF molecular orbitals from TREXIO file 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: -76.02143681442693 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3165524072012764, -0.6761981173706965, -0.5597271529950912, -0.4905712833240943] 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 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file wf.h5 for reading ... 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 0.02 3 1.06188578 -0.21896039 0.00005436 9.75e-05 0.04 4 1.06302040 -0.21899990 0.00001042 6.03e-06 0.05 5 1.06324701 -0.21900126 0.00000388 5.48e-07 0.10 6 1.06329177 -0.21900093 0.00000047 7.68e-08 0.12 7 1.06330817 -0.21900075 0.00000031 6.84e-09 0.14 8 1.06331239 -0.21900065 0.00000014 4.08e-10 0.16 9 1.06331322 -0.21900063 0.00000005 2.29e-11 0.17 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: 0.18 DCSD correlation energy: -0.219000625733 DCSD total energy: -76.240437440160 SCS-DCSD total energy: -76.256057832969 Time for CC: 0.18 Time for ground state CC: 0.18 ═══════════════════════════════════════════════════════════════ 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 27.7s H2O Molpro Import Test | 1 1 1.4s H2O Molpro XML Import Test | 2 2 12.6s H2O AtomsBase interface Test | 1 1 7.4s Testing BufVec{T,A} implementation... === All BufVec parametrized tests passed! === Test Summary: | Pass Total Time Unit-tests | 31 31 11.0s parse_orbstring | 2 2 0.0s BufVec Parametrized Construction | 8 8 0.1s BufVec No Auto-Grow | 4 4 0.8s BufVec SIMD Support | 1 1 0.2s BufVec Type Stability | 0 0.2s BufVec Basic Operations | 10 10 0.2s BufVec Iteration | 2 2 0.1s BufVec Comparison and Copy | 4 4 0.2s 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 1776.45s PkgEval succeeded after 2225.59s