Package evaluation to test ElemCo on Julia 1.14.0-DEV.2168 (2569364ac4*) started at 2026-05-10T19:48:58.950 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Activating project at `~/.julia/environments/v1.14` Set-up completed after 15.33s ################################################################################ # 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 v1.19.0 [f67ccb44] + HDF5 v0.17.3 [692b3bcd] + JLLWrappers v1.8.0 [8ac3fa9e] + LRUCache v1.6.2 [33e6dc65] + MKL v0.9.1 [3da0fdf6] + MPIPreferences v0.1.12 [15e1cf62] + NPZ v0.4.3 [bac558e1] + OrderedCollections v1.8.1 [65ce6f38] + PackageExtensionCompat v1.0.2 [aea7be01] + PrecompileTools v1.3.3 [21216c6a] + Preferences v1.5.2 [43287f4e] + PtrArrays v1.4.0 [ae029012] + Requires v1.3.1 [90137ffa] + StaticArrays v1.9.18 [1e83bf80] + StaticArraysCore v1.4.4 ⌃ [5e0ebb24] + Strided v2.3.6 ⌅ [4db3bf67] + StridedViews v0.4.6 ⌃ [6aa20fa7] + TensorOperations v5.5.2 [9d95972d] + TupleTools v1.6.0 [409d34a3] + VectorInterface v0.5.0 [72c71f33] + XML v0.3.8 [a5390f91] + ZipFile v0.10.1 [0234f1f7] + HDF5_jll v2.1.2+0 [e33a78d0] + Hwloc_jll v2.13.0+1 [1d5cc7b8] + IntelOpenMP_jll v2025.2.0+0 [94ce4f54] + Libiconv_jll v1.18.0+0 [856f044c] + MKL_jll v2025.2.0+0 [b5ada748] + MPIABI_jll v0.1.5+0 [7cb0a576] + MPICH_jll v5.0.1+0 [f1f71cc9] + MPItrampoline_jll v5.5.6+0 [9237b28f] + MicrosoftMPI_jll v10.1.4+3 [fe0851c0] + OpenMPI_jll v5.0.11+0 ⌅ [02c8fc9c] + XML2_jll v2.13.9+0 [a65dc6b1] + Xorg_libpciaccess_jll v0.19.0+0 ⌅ [2b3700d1] + aws_c_auth_jll v0.9.6+0 [70f11efc] + aws_c_cal_jll v0.9.13+0 [73048d1d] + aws_c_common_jll v0.12.6+0 [73a04cd5] + aws_c_compression_jll v0.3.2+0 [3254fc65] + aws_c_http_jll v0.10.13+0 [13c41daa] + aws_c_io_jll v0.26.3+0 ⌅ [bd1f34fb] + aws_c_s3_jll v0.11.5+0 [1282aa60] + aws_c_sdkutils_jll v0.2.4+1 [b2a88e68] + aws_checksums_jll v0.2.10+0 [c4b69c83] + dlfcn_win32_jll v1.4.2+0 [477f73a3] + libaec_jll v1.1.6+0 [574b78ca] + libcint_jll v6.1.2+1 [9aeb927a] + mpif_jll v0.1.7+0 [1317d2d5] + oneTBB_jll v2022.0.0+1 [cddc5d3d] + s2n_tls_jll v1.7.3+0 [0dad84c5] + ArgTools v1.1.2 [56f22d72] + Artifacts v1.11.0 [2a0f44e3] + Base64 v1.11.0 [ade2ca70] + Dates v1.11.0 [f43a241f] + Downloads v1.7.0 [7b1f6079] + FileWatching v1.11.0 [b77e0a4c] + InteractiveUtils v1.11.0 [ac6e5ff7] + JuliaSyntaxHighlighting v1.13.0 [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 v1.5.1+0 [deac9b47] + LibCURL_jll v8.19.0+0 [e37daf67] + LibGit2_jll v1.9.3+0 [29816b5a] + LibSSH2_jll v1.11.101+0 [14a3606d] + MozillaCACerts_jll v2026.3.19 [4536629a] + OpenBLAS_jll v0.3.33+0 [458c3c95] + OpenSSL_jll v3.5.6+0 [efcefdf7] + PCRE2_jll v10.47.0+0 [83775a58] + Zlib_jll v1.3.2+0 [3161d3a3] + Zstd_jll v1.5.7+1 [8e850b90] + libblastrampoline_jll v5.15.0+0 [8e850ede] + nghttp2_jll v1.69.0+0 [3f19e933] + p7zip_jll v17.8.0+0 Info Packages marked with ⌃ and ⌅ have new versions available. Those with ⌃ may be upgradable, but those with ⌅ are restricted by compatibility constraints from upgrading. To see why use `status --outdated -m` Installation completed after 12.2s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompiling project... 3.8 s ✓ TypeParameterAccessors 6.2 s ✓ Buffers 2.3 s ✓ TensorOperations → TensorOperationsChainRulesCoreExt 1.5 s ✓ TypeParameterAccessors → TypeParameterAccessorsStridedViewsExt 1.9 s ✓ TypeParameterAccessors → TypeParameterAccessorsFillArraysExt 364.3 s ✓ ElemCo 12.7 s ✓ NDTensors ━━━━━━━━━━━━━━━  ElemCo.jl ━━━━━━━━━━━━━━━ Version: 0.15.0 Git hash: unknown Website: elem.co.il Julia version: 1.14.0-DEV.2168 BLAS threads: 1 OpenMP threads: 1 Hostname: ElemCo-primary-RaX4Itiw Scratch directory: /tmp Date: 2026-05-10 19:56:58 ╭──────────────────────────────╮ │ ╭─────────────╮ ├─╮ │ Electron Correlation methods │ │ │ ╰─────────────╯ │ │ ╰─┬────────────────────────────╯ │  ╰──────────────────────────────╯ 21.6 s ✓ ElemCo → AtomsBaseExt 6.6 s ✓ NDTensors → NDTensorsHDF5Ext 16.3 s ✓ ITensors 10.1 s ✓ ITensors → ITensorsTensorOperationsExt 10.8 s ✓ ITensors → ITensorsHDF5Ext 9.5 s ✓ ITensors → ITensorsVectorInterfaceExt 15.2 s ✓ ITensorMPS 11.7 s ✓ ITensorMPS → ITensorMPSChainRulesCoreExt 10.9 s ✓ ITensorMPS → ITensorMPSHDF5Ext ━━━━━━━━━━━━━━━  ElemCo.jl ━━━━━━━━━━━━━━━ Version: 0.15.0 Git hash: unknown Website: elem.co.il Julia version: 1.14.0-DEV.2168 BLAS threads: 1 OpenMP threads: 1 Hostname: ElemCo-primary-RaX4Itiw Scratch directory: /tmp Date: 2026-05-10 19:58:50 ╭──────────────────────────────╮ │ ╭─────────────╮ ├─╮ │ Electron Correlation methods │ │ │ ╰─────────────╯ │ │ ╰─┬────────────────────────────╯ │  ╰──────────────────────────────╯ 21.5 s ✓ ElemCo → DmrgExt 17 dependencies successfully precompiled in 530 seconds. 175 already precompiled. 2 dependencies had output during precompilation: ┌ ElemCo → DmrgExt │ ━━━━━━━━━━━━━━━ │ ElemCo.jl │ ━━━━━━━━━━━━━━━ │ Version: 0.15.0 │ Git hash: unknown │ Website: elem.co.il │ Julia version: 1.14.0-DEV.2168 │ BLAS threads: 1 │ OpenMP threads: 1 │ Hostname: ElemCo-primary-RaX4Itiw │ Scratch directory: /tmp │ Date: 2026-05-10 19:58:50 │ ╭──────────────────────────────╮ │ │ ╭─────────────╮ ├─╮ │ │ Electron Correlation methods │ │ │ │ ╰─────────────╯ │ │ │ ╰─┬────────────────────────────╯ │ │ ╰──────────────────────────────╯ └ ┌ ElemCo → AtomsBaseExt │ ━━━━━━━━━━━━━━━ │ ElemCo.jl │ ━━━━━━━━━━━━━━━ │ Version: 0.15.0 │ Git hash: unknown │ Website: elem.co.il │ Julia version: 1.14.0-DEV.2168 │ BLAS threads: 1 │ OpenMP threads: 1 │ Hostname: ElemCo-primary-RaX4Itiw │ Scratch directory: /tmp │ Date: 2026-05-10 19:56:58 │ ╭──────────────────────────────╮ │ │ ╭─────────────╮ ├─╮ │ │ Electron Correlation methods │ │ │ │ ╰─────────────╯ │ │ │ ╰─┬────────────────────────────╯ │ │ ╰──────────────────────────────╯ └ Precompilation completed after 559.24s ################################################################################ # Testing # Testing ElemCo Status `/tmp/jl_GOklow/Project.toml` [a963bdd2] AtomsBase v0.5.2 [d9ae4b7f] Buffers v0.2.2 [ffbed154] DocStringExtensions v0.9.5 [094d408e] ElemCo v0.15.0 [f67ccb44] HDF5 v0.17.3 ⌅ [0d1a4710] ITensorMPS v0.3.45 [9136182c] ITensors v0.9.27 [33e6dc65] MKL v0.9.1 [15e1cf62] NPZ v0.4.3 [aea7be01] PrecompileTools v1.3.3 [90137ffa] StaticArrays v1.9.18 ⌅ [4db3bf67] StridedViews v0.4.6 ⌃ [6aa20fa7] TensorOperations v5.5.2 [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_GOklow/Manifest.toml` [7d9f7c33] Accessors v0.1.44 [79e6a3ab] Adapt v4.5.2 [dce04be8] ArgCheck v2.5.0 [4fba245c] ArrayInterface v7.24.0 [4c555306] ArrayLayouts v1.12.2 [a963bdd2] AtomsBase v0.5.2 [198e06fe] BangBang v0.4.9 [9718e550] Baselet v0.1.1 [c3b6d118] BitIntegers v0.3.7 [8e7c35d0] BlockArrays v1.9.3 [d9ae4b7f] Buffers v0.2.2 [d360d2e6] ChainRulesCore v1.26.1 [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 v1.19.0 [1a297f60] FillArrays v1.16.0 [41a02a25] Folds v0.2.10 [d9f16b24] Functors v0.5.2 [f67ccb44] HDF5 v0.17.3 [f0d1745a] HalfIntegers v1.6.0 ⌅ [0d1a4710] ITensorMPS v0.3.45 [9136182c] ITensors v0.9.27 [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 v2.0.1 [82899510] IteratorInterfaceExtensions v1.0.0 [692b3bcd] JLLWrappers v1.8.0 [0b1a1467] KrylovKit v0.10.3 [8ac3fa9e] LRUCache v1.6.2 [33e6dc65] MKL v0.9.1 [3da0fdf6] MPIPreferences v0.1.12 [1914dd2f] MacroTools v0.5.16 [128add7d] MicroCollections v0.2.0 [23ae76d9] NDTensors v0.4.27 [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 v1.5.2 [43287f4e] PtrArrays v1.4.0 [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 v1.4.0 [0d7ed370] StaticArrayInterface v1.10.0 [90137ffa] StaticArrays v1.9.18 [1e83bf80] StaticArraysCore v1.4.4 ⌃ [5e0ebb24] Strided v2.3.6 ⌅ [4db3bf67] StridedViews v0.4.6 [3783bdb8] TableTraits v1.0.1 [bd369af6] Tables v1.12.1 ⌃ [6aa20fa7] TensorOperations v5.5.2 [24d252fe] ThreadedScans v0.1.0 [a759f4b9] TimerOutputs v0.5.29 [28d57a85] Transducers v0.4.85 [9d95972d] TupleTools v1.6.0 [7e5a90cf] TypeParameterAccessors v0.4.23 [1986cc42] Unitful v1.28.0 [a7773ee8] UnitfulAtomic v1.0.0 [409d34a3] VectorInterface v0.5.0 [72c71f33] XML v0.3.8 [bd1ec220] Zeros v0.4.1 [a5390f91] ZipFile v0.10.1 [0234f1f7] HDF5_jll v2.1.2+0 [e33a78d0] Hwloc_jll v2.13.0+1 [1d5cc7b8] IntelOpenMP_jll v2025.2.0+0 [94ce4f54] Libiconv_jll v1.18.0+0 [856f044c] MKL_jll v2025.2.0+0 [b5ada748] MPIABI_jll v0.1.5+0 [7cb0a576] MPICH_jll v5.0.1+0 [f1f71cc9] MPItrampoline_jll v5.5.6+0 [9237b28f] MicrosoftMPI_jll v10.1.4+3 [fe0851c0] OpenMPI_jll v5.0.11+0 ⌅ [02c8fc9c] XML2_jll v2.13.9+0 [a65dc6b1] Xorg_libpciaccess_jll v0.19.0+0 ⌅ [2b3700d1] aws_c_auth_jll v0.9.6+0 [70f11efc] aws_c_cal_jll v0.9.13+0 [73048d1d] aws_c_common_jll v0.12.6+0 [73a04cd5] aws_c_compression_jll v0.3.2+0 [3254fc65] aws_c_http_jll v0.10.13+0 [13c41daa] aws_c_io_jll v0.26.3+0 ⌅ [bd1f34fb] aws_c_s3_jll v0.11.5+0 [1282aa60] aws_c_sdkutils_jll v0.2.4+1 [b2a88e68] aws_checksums_jll v0.2.10+0 [c4b69c83] dlfcn_win32_jll v1.4.2+0 [477f73a3] libaec_jll v1.1.6+0 [574b78ca] libcint_jll v6.1.2+1 [9aeb927a] mpif_jll v0.1.7+0 [1317d2d5] oneTBB_jll v2022.0.0+1 [cddc5d3d] s2n_tls_jll v1.7.3+0 [0dad84c5] ArgTools v1.1.2 [56f22d72] Artifacts v1.11.0 [2a0f44e3] Base64 v1.11.0 [ade2ca70] Dates v1.11.0 [8ba89e20] Distributed v1.11.0 [f43a241f] Downloads v1.7.0 [7b1f6079] FileWatching v1.11.0 [9fa8497b] Future v1.11.0 [b77e0a4c] InteractiveUtils v1.11.0 [ac6e5ff7] JuliaSyntaxHighlighting v1.13.0 [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 v1.5.1+0 [deac9b47] LibCURL_jll v8.19.0+0 [e37daf67] LibGit2_jll v1.9.3+0 [29816b5a] LibSSH2_jll v1.11.101+0 [14a3606d] MozillaCACerts_jll v2026.3.19 [4536629a] OpenBLAS_jll v0.3.33+0 [458c3c95] OpenSSL_jll v3.5.6+0 [efcefdf7] PCRE2_jll v10.47.0+0 [bea87d4a] SuiteSparse_jll v7.10.1+0 [83775a58] Zlib_jll v1.3.2+0 [3161d3a3] Zstd_jll v1.5.7+1 [8e850b90] libblastrampoline_jll v5.15.0+0 [8e850ede] nghttp2_jll v1.69.0+0 [3f19e933] p7zip_jll v17.8.0+0 Info Packages marked with ⌃ and ⌅ have new versions available. Those with ⌃ may be upgradable, but those with ⌅ are restricted by compatibility constraints from upgrading. Testing Running tests... Running quick tests ━━━━━━━━━━━━━━━ ElemCo.jl ━━━━━━━━━━━━━━━ Version: 0.15.0 Git hash: unknown Website: elem.co.il Julia version: 1.14.0-DEV.2168 BLAS threads: 1 OpenMP threads: 1 Hostname: ElemCo-primary-RaX4Itiw Scratch directory: /tmp Date: 2026-05-10 19:59:35 ╭──────────────────────────────╮ │ ╭─────────────╮ ├─╮ │ 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: 0.08 Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.2031536932706206, -0.5078599256732315, -0.4485253331962319, -0.43515350329472097] Time for fock matrix: 1.00 HF energy: -75.645764593319 Time for HF energy: 1.44 MP2 correlation energy: -0.287815831325 MP2 total energy: -75.933580424644 SCS-MP2 total energy: -75.937115073457 Time for MP2: 0.28 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ CCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.16255537 -0.26670073 -0.00154065 6.26e-02 1.32 2 1.16168300 -0.29812131 0.00896825 8.23e-03 3.30 3 1.20928824 -0.30537247 0.00141929 3.21e-03 3.34 4 1.27692371 -0.31047271 0.00050103 4.38e-04 3.35 5 1.31117337 -0.31103337 0.00033895 7.40e-05 3.36 6 1.31787326 -0.31121226 0.00001559 3.05e-05 3.38 7 1.32295129 -0.31139067 -0.00005982 6.57e-06 3.39 8 1.32522900 -0.31146533 -0.00001698 7.74e-07 3.41 9 1.32567806 -0.31149007 -0.00000165 1.04e-07 3.43 10 1.32570513 -0.31149437 -0.00000318 1.74e-08 3.45 11 1.32572354 -0.31149586 -0.00000249 3.01e-09 4.49 12 1.32572334 -0.31149642 -0.00000182 6.62e-10 4.51 13 1.32572155 -0.31149670 -0.00000084 1.02e-10 4.54 14 1.32571740 -0.31149683 -0.00000045 1.77e-11 4.56 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: 4.70 CCSD correlation energy: -0.311496830340 CCSD total energy: -75.957261423659 SCS-CCSD total energy: -76.036536157849 Time for CC: 4.70 CCSD[T] total energy: -75.975952849151 CCSD(T) correlation energy: -0.329259683661 CCSD(T) total energy: -75.975024276980 Time for (T): 0.96 Time for ground state CC: 8.98 ═══════════════════════════════════════════════════════════════ 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 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.16255537 -0.26670073 -0.00154065 6.26e-02 0.01 2 1.16168300 -0.29812131 0.00896825 8.23e-03 0.03 3 1.20928824 -0.30537247 0.00141929 3.21e-03 0.05 4 1.27692371 -0.31047271 0.00050103 4.38e-04 0.07 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 0.12 8 1.32522900 -0.31146533 -0.00001698 7.74e-07 0.14 9 1.32567806 -0.31149007 -0.00000165 1.04e-07 0.16 10 1.32570513 -0.31149437 -0.00000318 1.74e-08 0.18 11 1.32572354 -0.31149586 -0.00000249 3.01e-09 0.19 12 1.32572334 -0.31149642 -0.00000182 6.62e-10 0.21 13 1.32572155 -0.31149670 -0.00000084 1.02e-10 0.23 14 1.32571740 -0.31149683 -0.00000045 1.77e-11 0.27 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: 0.27 ΛCCSD correlation energy: -0.311496830340 ΛCCSD total energy: -75.957261423659 SCS-ΛCCSD total energy: -76.036536157849 Time for CC: 0.27 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛCCSD Lagrange multipliers ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Iter SqNorm Corr.Norm Res Time 1 1.28074025 0.29889454 2.35e-02 0.01 2 1.27646941 0.29666501 1.22e-03 0.02 3 1.27003120 0.29273097 1.69e-04 0.04 4 1.26644848 0.29037149 5.42e-05 0.05 5 1.26393596 0.28938936 1.01e-05 0.06 6 1.26317979 0.28937455 1.73e-06 0.07 7 1.26339647 0.28972379 6.72e-07 0.08 8 1.26402587 0.28999780 1.37e-07 0.11 9 1.26448218 0.29005715 1.46e-08 0.12 10 1.26457938 0.29008803 2.38e-09 0.13 11 1.26463141 0.29008322 4.71e-10 0.14 12 1.26462396 0.29008572 9.23e-11 0.15 13 1.26462898 0.29008507 1.41e-11 0.17 Save singles Lagrange multipliers to file cc_multipliers_1 Save doubles Lagrange multipliers to file cc_multipliers_2 |LM1|²: 0.00989663 |LM2|²: 0.25473236 Time for ΛCC: 0.18 ΛCCSD[T] total energy: -75.973388100379 ΛCCSD(T) correlation energy: -0.326915060473 ΛCCSD(T) total energy: -75.972679653793 Time for (T): 0.03 Time for ground state CC: 0.48 ═══════════════════════════════════════════════════════════════ Time for read fcidump: 0.07 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 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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 0.05 5 1.35670995 -0.32874681 0.00056116 9.20e-05 0.06 6 1.36426627 -0.32875180 0.00011657 3.89e-05 0.07 7 1.37013891 -0.32875361 0.00004844 9.19e-06 0.09 8 1.37218651 -0.32876259 0.00000471 1.40e-06 0.10 9 1.37282000 -0.32875514 0.00000459 1.96e-07 0.11 10 1.37286379 -0.32875570 0.00000414 2.50e-08 0.13 11 1.37286512 -0.32875553 0.00000414 5.53e-09 0.14 12 1.37285887 -0.32875571 0.00000306 1.13e-09 0.16 13 1.37286273 -0.32875547 0.00000155 2.34e-10 0.17 14 1.37286921 -0.32875521 0.00000058 3.64e-11 0.18 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.01886164 |T2|²: 0.35400757 Time for total: 0.18 DCSD correlation energy: -0.328755211211 DCSD total energy: -75.974519804531 SCS-DCSD total energy: -75.994710714195 Time for CC: 0.18 Time for ground state CC: 0.26 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.2031536932706206, -0.5078599256732315, -0.4485253331962319, -0.43515350329472097] Time for fock matrix: 0.00 HF energy: -75.645764593319 Time for HF energy: 0.00 MP2 correlation energy: -0.287815831325 MP2 total energy: -75.933580424644 SCS-MP2 total energy: -75.937115073457 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ CCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.16255537 -0.26670073 -0.00154065 6.26e-02 0.01 2 1.16168300 -0.29812131 0.00896825 8.23e-03 0.03 3 1.20928824 -0.30537247 0.00141929 3.21e-03 0.04 4 1.27692371 -0.31047271 0.00050103 4.38e-04 0.06 5 1.31117337 -0.31103337 0.00033895 7.40e-05 0.07 6 1.31787326 -0.31121226 0.00001559 3.05e-05 0.09 7 1.32295129 -0.31139067 -0.00005982 6.57e-06 0.10 8 1.32522900 -0.31146533 -0.00001698 7.74e-07 0.12 9 1.32567806 -0.31149007 -0.00000165 1.04e-07 0.13 10 1.32570513 -0.31149437 -0.00000318 1.74e-08 0.15 11 1.32572354 -0.31149586 -0.00000249 3.01e-09 0.16 12 1.32572334 -0.31149642 -0.00000182 6.62e-10 0.18 13 1.32572155 -0.31149670 -0.00000084 1.02e-10 0.19 14 1.32571740 -0.31149683 -0.00000045 1.77e-11 0.21 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.01608098 |T2|²: 0.30963641 Time for total: 0.21 CCSD correlation energy: -0.311496830340 CCSD total energy: -75.957261423659 SCS-CCSD total energy: -76.036536157849 Time for CC: 0.21 CCSD[T] total energy: -75.975952849151 CCSD(T) correlation energy: -0.329259683661 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-free-decomposition Intermediate triples SVD-basis size: 49 Triples SVD-basis size: 23 Time for triples decomposition: 2.07 Time for intermediates for SVD-T: 0.21 SVD-CCSD(T) correlation energy: -0.329276838772 Time for SVD-CCSD(T): 0.13 Iter SqNorm Energy DE Res Time 1 1.37541589 -0.32943042 0.00411551 9.45e-02 0.81 2 1.47879650 -0.32733137 0.00496118 3.62e-02 0.93 3 1.63038905 -0.33137667 0.00354147 1.04e-02 1.05 4 1.68313654 -0.32951220 0.00018885 4.96e-03 1.19 5 1.81642300 -0.33012942 -0.00041903 1.28e-03 1.28 6 1.93042287 -0.33027261 -0.00034778 9.86e-05 1.36 7 1.92153377 -0.33023398 -0.00020752 4.98e-05 1.44 8 1.93538691 -0.33037120 0.00004940 1.52e-05 1.55 9 1.93279854 -0.33041975 0.00008859 2.71e-06 1.63 10 1.93222579 -0.33043145 0.00004788 1.02e-06 1.74 11 1.93365845 -0.33043863 0.00001988 3.05e-07 1.88 12 1.93442992 -0.33044343 0.00000001 8.91e-08 2.00 13 1.93513122 -0.33044626 0.00000192 1.46e-08 2.08 14 1.93515959 -0.33044945 -0.00000030 4.00e-09 2.16 15 1.93527508 -0.33044930 -0.00000037 8.98e-10 2.92 16 1.93529372 -0.33045031 -0.00000006 2.28e-10 3.00 17 1.93529673 -0.33045004 -0.00000030 7.95e-11 3.08 |T1|²: 0.02007596 |T2|²: 0.37700942 |T3|²: 0.53821135 Time for iterations: 3.08 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: 5.52 Time for ground state CC: 5.76 ═══════════════════════════════════════════════════════════════ 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: 0.01 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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 0.14 6 1.31787326 -0.31121226 0.00001559 3.05e-05 0.18 7 1.32295129 -0.31139067 -0.00005982 6.57e-06 0.25 8 1.32522900 -0.31146533 -0.00001698 7.74e-07 0.27 9 1.32567806 -0.31149007 -0.00000165 1.04e-07 0.28 10 1.32570513 -0.31149437 -0.00000318 1.74e-08 0.30 11 1.32572354 -0.31149586 -0.00000249 3.01e-09 0.32 12 1.32572334 -0.31149642 -0.00000182 6.62e-10 0.36 13 1.32572155 -0.31149670 -0.00000084 1.02e-10 0.40 14 1.32571740 -0.31149683 -0.00000045 1.77e-11 0.45 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: 0.45 CCSD correlation energy: -0.311496830340 CCSD total energy: -75.957261423659 SCS-CCSD total energy: -76.036536157849 Time for CC: 0.45 CCSD[T] total energy: -75.975952849151 CCSD(T) correlation energy: -0.329259683661 CCSD(T) total energy: -75.975024276980 Time for (T): 0.12 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ SVD-DC-CCSDT ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ SVD-DC-CCSDT with SVD-(T) Decomposing integrals Integral auxiliary space size: 115 Time for integrals decomposition: 0.26 T^ijk_abc-decomposition Triples SVD-basis size: 23 Time for triples decomposition: 0.10 Time for intermediates for SVD-T: 0.01 SVD-CCSD(T) correlation energy: -0.329172842175 Time for SVD-CCSD(T): 0.07 Iter SqNorm Energy DE Res Time 1 1.37559686 -0.32932367 0.00415816 9.57e-02 0.09 2 1.48012733 -0.32716891 0.00504659 3.67e-02 0.19 3 1.63440005 -0.33114591 0.00350894 1.02e-02 0.28 4 1.68672416 -0.32924918 0.00019483 4.68e-03 0.38 5 1.81542060 -0.32984445 -0.00026242 1.03e-03 0.47 6 1.90817161 -0.32991373 -0.00027137 8.89e-05 0.56 7 1.89817083 -0.32987178 -0.00014983 5.11e-05 0.66 8 1.90965204 -0.32998465 0.00007463 1.74e-05 0.76 9 1.90770580 -0.33003587 0.00010423 2.54e-06 0.85 10 1.90769710 -0.33004530 0.00005789 8.42e-07 0.95 11 1.90910991 -0.33004776 0.00002220 2.53e-07 1.06 12 1.91000181 -0.33004910 0.00000156 6.04e-08 1.16 13 1.91064104 -0.33005042 0.00000318 8.57e-09 1.26 14 1.91064420 -0.33005236 0.00000012 3.15e-09 1.37 15 1.91075016 -0.33005234 -0.00000021 8.94e-10 1.47 16 1.91076969 -0.33005329 -0.00000008 1.82e-10 1.56 17 1.91077786 -0.33005313 -0.00000021 4.38e-11 1.66 |T1|²: 0.02079858 |T2|²: 0.37568563 |T3|²: 0.51429365 Time for iterations: 1.66 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: 2.09 Time for ground state CC: 2.68 ═══════════════════════════════════════════════════════════════ 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: 0.03 HF energy: -76.298014304953 Time for HF energy: 0.03 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 0.05 2 1.12751015 -0.08629983 0.00489103 3.11e-03 0.08 3 1.13434379 -0.08275373 0.00078902 1.89e-04 0.11 4 1.13623940 -0.08208727 0.00005491 1.04e-05 0.14 5 1.13658400 -0.08204171 0.00000080 7.72e-07 0.17 6 1.13664257 -0.08204078 -0.00000077 8.30e-08 0.22 7 1.13665503 -0.08204182 0.00000020 5.33e-09 0.25 8 1.13665792 -0.08204174 0.00000012 2.09e-10 0.29 9 1.13665828 -0.08204166 0.00000003 1.05e-11 0.32 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00319363 |T2|²: 0.13346466 Time for total: 0.33 CCSD correlation energy: -0.082041659878 CCSD total energy: -76.380055964831 SCS-CCSD total energy: -76.401586318047 Time for CC: 0.33 Time for ground state CC: 0.37 ═══════════════════════════════════════════════════════════════ 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: 0.01 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.11324183 -0.09616531 0.01731568 3.78e-02 0.04 2 1.12974797 -0.08731379 0.00544125 3.23e-03 0.09 3 1.13722160 -0.08318571 0.00076496 1.89e-04 0.12 4 1.13915145 -0.08254388 0.00005631 1.07e-05 0.16 5 1.13950653 -0.08250082 0.00000343 8.73e-07 0.19 6 1.13957398 -0.08249678 -0.00000126 9.31e-08 0.23 7 1.13958747 -0.08249831 0.00000023 5.70e-09 0.26 8 1.13959039 -0.08249829 0.00000018 2.29e-10 0.29 9 1.13959085 -0.08249811 0.00000000 1.14e-11 0.32 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: 0.33 DCSD correlation energy: -0.082498105442 DCSD total energy: -76.380512410395 SCS-DCSD total energy: -76.385480380179 Time for CC: 0.33 Time for ground state CC: 0.34 ═══════════════════════════════════════════════════════════════ ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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 0.02 2 -76.29538121 0.00263309 5.06e-04 0.59 3 -76.29525788 0.00012333 2.14e-05 0.61 4 -76.29524944 0.00000844 1.22e-06 0.63 5 -76.29524845 0.00000100 4.12e-08 0.65 6 -76.29524840 0.00000004 2.42e-09 0.67 7 -76.29524840 0.00000000 1.02e-10 0.69 8 -76.29524840 0.00000000 2.97e-12 0.71 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: 0.01 HF energy: -76.295248399813 Time for HF energy: 0.01 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 0.02 2 1.12746421 -0.09019459 0.00564796 3.28e-03 0.05 3 1.13479998 -0.08577561 0.00063480 1.84e-04 0.08 4 1.13645220 -0.08527144 0.00004967 9.03e-06 0.10 5 1.13672833 -0.08523765 0.00000405 5.76e-07 0.13 6 1.13677331 -0.08523273 -0.00000176 5.35e-08 0.16 7 1.13678013 -0.08523499 0.00000038 4.45e-09 0.19 8 1.13678242 -0.08523496 0.00000032 2.54e-10 0.22 9 1.13678303 -0.08523470 0.00000005 1.36e-11 0.24 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: 0.25 DCSD correlation energy: -0.085234701090 DCSD total energy: -76.380483100903 SCS-DCSD total energy: -76.385546386052 Time for CC: 0.25 Time for ground state CC: 0.25 ═══════════════════════════════════════════════════════════════ 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 0.02 2 1.12710765 -0.09088459 0.00560187 3.22e-03 0.04 3 1.13480708 -0.08613955 0.00038735 1.46e-04 0.06 4 1.13615763 -0.08588259 0.00005903 6.76e-06 0.08 5 1.13639994 -0.08583695 0.00000323 4.69e-07 0.13 6 1.13643886 -0.08583165 -0.00000239 4.36e-08 0.16 7 1.13644413 -0.08583518 0.00000092 3.14e-09 0.19 8 1.13644646 -0.08583460 0.00000027 1.74e-10 0.22 9 1.13644706 -0.08583428 -0.00000004 8.12e-12 0.25 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: 0.25 DCSD correlation energy: -0.085834276377 DCSD total energy: -76.381082676190 SCS-DCSD total energy: -76.386224919505 Time for CC: 0.25 Time for ground state CC: 0.26 ═══════════════════════════════════════════════════════════════ 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: 0.01 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 0.16 2 1.05884883 -0.05533293 0.00433534 1.27e-03 0.19 3 1.06399989 -0.05119193 -0.00000282 2.26e-05 0.23 4 1.06423781 -0.05120308 -0.00000147 3.98e-07 0.28 5 1.06424920 -0.05120585 0.00000071 5.46e-08 0.31 6 1.06425152 -0.05120467 -0.00000022 1.47e-09 0.33 7 1.06425113 -0.05120503 0.00000000 8.46e-11 0.36 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: 0.59 UCCSD correlation energy: -0.051205028241 UCCSD total energy: -54.561804989290 SCS-UCCSD total energy: -54.574311067964 Time for CC: 0.59 Time for ground state CC: 0.60 ═══════════════════════════════════════════════════════════════ 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 0.02 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 0.11 6 1.06545225 -0.05164232 -0.00000010 1.84e-09 0.13 7 1.06545203 -0.05164256 -0.00000001 1.07e-10 0.14 8 1.06545212 -0.05164261 -0.00000002 4.47e-12 0.16 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: 0.17 UDCSD correlation energy: -0.051642606534 UDCSD total energy: -54.562242567583 SCS-UDCSD total energy: -54.566250032133 Time for CC: 0.17 Time for ground state CC: 0.18 ═══════════════════════════════════════════════════════════════ 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 0.02 2 1.05884883 -0.05533293 0.00433534 1.27e-03 0.11 3 1.06399989 -0.05119193 -0.00000282 2.26e-05 0.43 4 1.06423781 -0.05120308 -0.00000147 3.98e-07 0.45 5 1.06424920 -0.05120585 0.00000071 5.46e-08 0.46 6 1.06425152 -0.05120467 -0.00000022 1.47e-09 0.48 7 1.06425113 -0.05120503 0.00000000 8.46e-11 0.50 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: 0.50 ΛUCCSD correlation energy: -0.051205028241 ΛUCCSD total energy: -54.561804989290 SCS-ΛUCCSD total energy: -54.574311067964 Time for CC: 0.50 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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 0.06 7 1.01130233 0.01857489 3.44e-10 0.07 8 1.01130257 0.01857490 2.98e-11 0.08 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: 0.09 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: 0.62 ═══════════════════════════════════════════════════════════════ ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Bi-orthogonal unrestricted pseudo-canonicalization ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Number of orbitals: 14 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2] Warning: SAD guess not possible for BO-HF, using identity matrix instead! Energy Res Time -54.51059996 1.80e-02 0.01 BO-UHF energy: -54.51059996104934 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: 0.03 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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 0.05 2 1.05877663 -0.05610314 0.00476368 1.60e-03 0.09 3 1.06467745 -0.05161262 -0.00000873 3.38e-05 0.10 4 1.06498780 -0.05163292 -0.00000787 1.24e-06 0.13 5 1.06500337 -0.05164380 0.00000088 1.66e-07 0.15 6 1.06500724 -0.05164244 0.00000006 3.79e-09 0.17 7 1.06500680 -0.05164256 0.00000001 2.37e-10 0.20 8 1.06500691 -0.05164259 -0.00000003 6.14e-12 0.23 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: 0.23 UDCSD correlation energy: -0.051642591746 UDCSD total energy: -54.562242552795 SCS-UDCSD total energy: -54.566250013401 Time for CC: 0.23 Time for ground state CC: 0.28 ═══════════════════════════════════════════════════════════════ 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 0.05 3 1.06444640 -0.05194537 -0.00003771 3.19e-05 0.06 4 1.06473186 -0.05199313 -0.00000370 9.27e-07 0.09 5 1.06474682 -0.05199397 0.00000079 1.90e-08 0.11 6 1.06474331 -0.05199488 0.00000011 6.61e-10 0.13 7 1.06474530 -0.05199400 -0.00000047 1.90e-11 0.14 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: 0.14 UDCSD correlation energy: -0.051993999314 UDCSD total energy: -54.562593960363 SCS-UDCSD total energy: -54.566644591751 Time for CC: 0.14 Time for ground state CC: 0.15 ═══════════════════════════════════════════════════════════════ 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 0.04 2 1.08747759 -0.20895360 0.00164822 2.46e-03 0.08 3 1.09863473 -0.21086484 0.00085645 8.30e-04 0.13 4 1.10694095 -0.21194937 0.00038468 3.46e-04 0.20 5 1.11410627 -0.21265361 0.00024137 1.79e-04 0.30 6 1.12075485 -0.21318845 -0.00009689 7.48e-05 0.35 7 1.13020902 -0.21349930 0.00005414 7.89e-06 0.40 8 1.13237163 -0.21350476 0.00002010 1.96e-06 0.46 9 1.13299850 -0.21349888 0.00000457 2.87e-07 0.55 10 1.13313299 -0.21349510 0.00000219 3.45e-08 0.61 11 1.13314040 -0.21349484 0.00000039 1.24e-08 0.66 12 1.13314939 -0.21349485 -0.00000028 5.34e-09 0.73 13 1.13315659 -0.21349518 0.00000031 7.51e-10 0.79 14 1.13315616 -0.21349524 0.00000025 2.42e-11 0.85 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00000000 |T2|²: 0.13315616 Time for total: 0.85 UCCD correlation energy: -0.213495235448 UCCD total energy: -75.550778189929 Time for CC: 0.85 Time for ground state CC: 0.85 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4] Occupied β orbitals:[1, 2, 3] Occupied α orbital energies: [-1.5965238825593546, -0.8143745397357162, -0.8146824650389847, -0.9353555513051902] Occupied β orbital energies: [-1.4399168577262766, -0.7842895683594033, -0.7800666065945392] Time for fock matrix: 0.01 UHF energy: -75.337282954481 Time for UHF energy: 0.01 UMP2 correlation energy: -0.207727619864 UMP2 total energy: -75.545010574345 SCS-UMP2 total energy: -75.546231283406 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.09361619 -0.20380529 0.00018145 2.96e-02 0.04 2 1.10282340 -0.22059840 0.00565394 7.31e-03 0.07 3 1.12966036 -0.22613758 0.00346303 2.63e-03 0.12 4 1.17404761 -0.22986421 0.00131427 9.21e-04 0.19 5 1.21749290 -0.23123922 0.00050135 2.66e-04 0.27 6 1.24003558 -0.23175195 0.00020115 1.07e-04 0.31 7 1.25242372 -0.23213279 -0.00016530 2.82e-05 0.35 8 1.26144272 -0.23229071 -0.00000814 5.66e-06 0.38 9 1.26244348 -0.23234666 0.00000543 1.30e-06 0.42 10 1.26286460 -0.23234287 0.00000414 3.05e-07 0.46 11 1.26270175 -0.23233900 0.00000064 1.16e-07 0.50 12 1.26269348 -0.23233290 -0.00000073 6.38e-08 0.54 13 1.26254513 -0.23233117 0.00000882 3.96e-08 0.59 14 1.26240235 -0.23232748 0.00000873 1.55e-08 0.63 15 1.26228309 -0.23232499 0.00000696 4.47e-09 0.69 16 1.26226449 -0.23232321 0.00000396 1.48e-09 0.73 17 1.26225915 -0.23232186 0.00000177 3.89e-10 0.78 18 1.26226116 -0.23232111 0.00000064 1.09e-10 0.82 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: 0.88 ═══════════════════════════════════════════════════════════════ 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 0.07 3 1.14471373 -0.23659950 0.00392476 3.02e-03 0.10 4 1.19980645 -0.24092397 0.00156250 1.06e-03 0.13 5 1.25261711 -0.24224051 0.00071603 3.08e-04 0.17 6 1.27751175 -0.24267857 0.00031287 1.33e-04 0.20 7 1.29109250 -0.24306699 -0.00018175 3.96e-05 0.24 8 1.30220628 -0.24321984 0.00002158 9.23e-06 0.27 9 1.30299792 -0.24326546 -0.00005094 3.70e-06 0.31 10 1.30377460 -0.24325876 -0.00003232 1.76e-06 0.35 11 1.30352424 -0.24324841 -0.00003679 7.93e-07 0.38 12 1.30332698 -0.24324292 -0.00000657 4.54e-07 0.42 13 1.30289644 -0.24324041 0.00001397 2.11e-07 0.45 14 1.30256855 -0.24323390 0.00000602 5.21e-08 0.49 15 1.30248810 -0.24322929 0.00000256 1.43e-08 0.56 16 1.30245682 -0.24322516 -0.00000491 3.79e-09 0.60 17 1.30244849 -0.24322339 -0.00000523 9.62e-10 0.63 18 1.30242770 -0.24322304 -0.00000382 4.45e-10 0.67 19 1.30239736 -0.24322325 -0.00000208 1.07e-10 0.70 20 1.30238043 -0.24322341 -0.00000086 3.12e-11 0.75 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: 0.75 UDCSD correlation energy: -0.243223412404 UDCSD total energy: -75.580506366885 SCS-UDCSD total energy: -75.597892136257 Time for CC: 0.75 Time for ground state CC: 0.76 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4] Occupied β orbitals:[1, 2, 3] Occupied α orbital energies: [-1.5965238825593546, -0.8143745397357162, -0.8146824650389847, -0.9353555513051902] Occupied β orbital energies: [-1.4399168577262766, -0.7842895683594033, -0.7800666065945392] Time for fock matrix: 0.01 UHF energy: -75.337282954481 Time for UHF energy: 0.01 UMP2 correlation energy: -0.207727619864 UMP2 total energy: -75.545010574345 SCS-UMP2 total energy: -75.546231283406 Time for MP2: 0.00 RMP2 correlation energy: -0.207727619864 RMP2 total energy: -75.545010574345 SCS-RMP2 total energy: -75.546279742536 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ RDCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.09333807 -0.21361372 0.00140379 2.67e-02 0.03 2 1.11260577 -0.23003580 0.00691485 7.46e-03 0.07 3 1.14368727 -0.23648073 0.00401025 2.91e-03 0.10 4 1.19864037 -0.24064337 0.00168806 9.23e-04 0.14 5 1.24990388 -0.24157346 0.00072253 1.98e-04 0.17 6 1.27144195 -0.24169736 0.00033453 6.71e-05 0.21 7 1.28007630 -0.24183689 -0.00007655 1.62e-05 0.24 8 1.28673505 -0.24187622 -0.00000480 2.16e-06 0.28 9 1.28709105 -0.24190324 -0.00001779 3.73e-07 0.32 10 1.28738896 -0.24190422 -0.00001264 1.18e-07 0.37 11 1.28740793 -0.24190573 -0.00001311 2.30e-08 0.41 12 1.28741685 -0.24190696 -0.00000700 6.09e-09 0.47 13 1.28737093 -0.24190888 -0.00000280 1.29e-09 0.52 14 1.28734622 -0.24190988 -0.00000126 3.44e-10 0.56 15 1.28733548 -0.24191032 -0.00000053 1.23e-10 0.59 16 1.28732958 -0.24191039 -0.00000056 3.59e-11 0.68 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: 0.68 RDCSD correlation energy: -0.241910389681 RDCSD total energy: -75.579193344162 SCS-RDCSD total energy: -75.596532327868 Time for CC: 0.68 Time for ground state CC: 0.73 ═══════════════════════════════════════════════════════════════ 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 0.07 3 1.04488368 -0.16831203 0.00007853 1.33e-04 0.11 4 1.04582627 -0.16838841 0.00001720 2.06e-05 0.14 5 1.04614701 -0.16840476 -0.00000041 3.29e-06 0.19 6 1.04625300 -0.16840765 0.00000054 2.86e-07 0.22 7 1.04626801 -0.16840794 0.00000030 2.07e-08 0.27 8 1.04626969 -0.16840794 0.00000017 3.36e-09 0.30 9 1.04626986 -0.16840794 -0.00000003 3.06e-10 0.34 10 1.04627005 -0.16840794 -0.00000004 2.72e-11 0.37 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00065946 |T2|²: 0.04561059 Time for total: 0.38 UCCSD correlation energy: -0.168407941105 UCCSD total energy: -75.800172736706 SCS-UCCSD total energy: -75.840912262596 Time for CC: 0.38 Time for ground state CC: 0.38 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4] Occupied β orbitals:[1, 2, 3] Occupied α orbital energies: [-1.9112996029281386, -1.2095217232297018, -1.1292908716085095, -1.099520348982224] Occupied β orbital energies: [-1.7550050640521382, -1.1707983944138074, -1.0476647819128118] Time for fock matrix: 0.00 UHF energy: -75.631764795601 Time for UHF energy: 0.00 UMP2 correlation energy: -0.151696588286 UMP2 total energy: -75.783461383887 SCS-UMP2 total energy: -75.783107263777 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.03523234 -0.16390189 0.00054994 1.35e-02 0.08 2 1.04146139 -0.16770786 0.00010403 1.52e-03 0.19 3 1.04488368 -0.16831203 0.00007853 1.33e-04 0.31 4 1.04582627 -0.16838841 0.00001720 2.06e-05 0.43 5 1.04614701 -0.16840476 -0.00000041 3.29e-06 0.54 6 1.04625300 -0.16840765 0.00000054 2.86e-07 0.66 7 1.04626801 -0.16840794 0.00000030 2.07e-08 0.79 8 1.04626969 -0.16840794 0.00000017 3.36e-09 0.92 9 1.04626986 -0.16840794 -0.00000003 3.06e-10 1.04 10 1.04627005 -0.16840794 -0.00000004 2.72e-11 1.16 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: 1.17 UCCSD correlation energy: -0.168407941105 UCCSD total energy: -75.800172736706 SCS-UCCSD total energy: -75.840912262596 Time for CC: 1.17 Time for ground state CC: 1.17 ═══════════════════════════════════════════════════════════════ 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 0.06 2 -76.14706034 0.05374280 1.14e-01 0.10 3 -76.15033565 -0.00327531 3.45e-03 0.16 4 -76.15075220 -0.00041656 1.31e-04 0.22 5 -76.15078839 -0.00003618 1.23e-05 0.29 6 -76.15079282 -0.00000443 1.21e-06 0.37 7 -76.15079348 -0.00000066 1.59e-07 0.48 8 -76.15079358 -0.00000010 1.14e-08 0.54 9 -76.15079358 -0.00000001 8.94e-10 0.58 10 -76.15079358 -0.00000000 4.16e-11 0.62 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: 0.02 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: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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 0.13 2 1.11334143 -0.08871719 0.00293786 2.44e-03 0.24 3 1.11855743 -0.08685794 0.00041122 1.62e-04 0.36 4 1.12008834 -0.08658332 0.00003077 1.09e-05 0.46 5 1.12044063 -0.08657329 -0.00000054 1.05e-06 0.55 6 1.12053168 -0.08657732 -0.00000049 1.38e-07 0.64 7 1.12056034 -0.08657950 0.00000077 1.07e-08 0.74 8 1.12056786 -0.08657885 0.00000006 7.05e-10 0.83 9 1.12056869 -0.08657869 -0.00000005 7.42e-11 0.91 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: 0.91 UCCSD correlation energy: -0.086578694461 UCCSD total energy: -76.237372276620 SCS-UCCSD total energy: -76.259507173279 Time for CC: 0.91 Time for ground state CC: 0.94 ═══════════════════════════════════════════════════════════════ 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: 0.01 UMP2 correlation energy: -0.073645765995 UMP2 total energy: -76.224439348154 SCS-UMP2 total energy: -76.232553278747 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 1.10207930 -0.09323485 0.01018965 3.33e-02 0.06 2 1.11536249 -0.08966011 0.00334427 2.57e-03 0.12 3 1.12121744 -0.08739482 0.00039944 1.65e-04 0.18 4 1.12283451 -0.08715040 0.00003964 1.19e-05 0.25 5 1.12323311 -0.08713955 0.00000242 1.29e-06 0.32 6 1.12334963 -0.08714090 -0.00000120 1.68e-07 0.43 7 1.12338512 -0.08714404 0.00000092 1.23e-08 0.51 8 1.12339360 -0.08714329 0.00000010 8.87e-10 0.63 9 1.12339455 -0.08714305 -0.00000008 9.99e-11 0.72 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: 0.73 UDCSD correlation energy: -0.087143050444 UDCSD total energy: -76.237936632603 SCS-UDCSD total energy: -76.243472625031 Time for CC: 0.73 Time for ground state CC: 0.74 ═══════════════════════════════════════════════════════════════ 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 0.03 4 -75.62739507 -0.40348399 1.22e-02 0.10 5 -75.63364274 -0.00624767 2.75e-02 0.11 6 -75.64470764 -0.01106490 1.35e-03 0.13 7 -75.64551957 -0.00081193 1.12e-04 0.15 8 -75.64562577 -0.00010620 1.19e-05 0.16 9 -75.64570359 -0.00007782 9.23e-06 0.18 10 -75.64576274 -0.00005915 3.78e-07 0.19 11 -75.64576459 -0.00000185 5.85e-09 0.21 12 -75.64576459 -0.00000001 4.95e-11 0.23 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: 0.02 UHF energy: -75.624079823614 Time for UHF energy: 0.02 UMP2 correlation energy: -0.224010083300 UMP2 total energy: -75.848089906914 SCS-UMP2 total energy: -75.849874706089 Time for MP2: 0.02 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.11848228 -0.23099930 -0.00224760 3.36e-02 0.08 2 1.14289080 -0.25559755 0.00692508 7.89e-03 0.18 3 1.19350785 -0.26516046 0.00184123 3.63e-03 0.27 4 1.27030189 -0.27285401 0.00231834 1.20e-03 0.37 5 1.33173219 -0.27539612 0.00302973 4.79e-04 0.49 6 1.35968939 -0.27634899 0.00116756 2.65e-04 0.58 7 1.40947267 -0.27679583 0.00070781 6.43e-05 0.68 8 1.43518393 -0.27668173 0.00034182 1.50e-05 0.77 9 1.44284530 -0.27661043 0.00020817 7.19e-06 0.96 10 1.44523757 -0.27659035 0.00016327 4.90e-06 1.03 11 1.44665048 -0.27659445 0.00009174 2.28e-06 1.11 12 1.44906832 -0.27657392 0.00005094 5.55e-07 1.32 13 1.45032134 -0.27657303 0.00002892 7.04e-08 1.41 14 1.45072086 -0.27656696 0.00001716 9.01e-09 1.50 15 1.45078610 -0.27656535 0.00001210 2.01e-09 1.61 16 1.45083743 -0.27656407 0.00000850 6.48e-10 1.78 17 1.45087598 -0.27656310 0.00000549 3.12e-10 1.91 18 1.45092189 -0.27656223 0.00000253 1.26e-10 2.03 19 1.45096836 -0.27656136 0.00000068 2.76e-11 2.11 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: 2.11 UCCSD correlation energy: -0.276561363552 UCCSD total energy: -75.900641187167 SCS-UCCSD total energy: -75.962090941745 Time for CC: 2.11 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): 0.05 Time for ground state CC: 2.21 ═══════════════════════════════════════════════════════════════ 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 0.06 2 1.14289080 -0.25559755 0.00692508 7.89e-03 0.13 3 1.19350785 -0.26516046 0.00184123 3.63e-03 0.20 4 1.27030189 -0.27285401 0.00231834 1.20e-03 0.25 5 1.33173219 -0.27539612 0.00302973 4.79e-04 0.29 6 1.35968939 -0.27634899 0.00116756 2.65e-04 0.33 7 1.40947267 -0.27679583 0.00070781 6.43e-05 0.38 8 1.43518393 -0.27668173 0.00034182 1.50e-05 0.44 9 1.44284530 -0.27661043 0.00020817 7.19e-06 0.51 10 1.44523757 -0.27659035 0.00016327 4.90e-06 0.57 11 1.44665048 -0.27659445 0.00009174 2.28e-06 0.69 12 1.44906832 -0.27657392 0.00005094 5.55e-07 0.79 13 1.45032134 -0.27657303 0.00002892 7.04e-08 0.85 14 1.45072086 -0.27656696 0.00001716 9.01e-09 0.94 15 1.45078610 -0.27656535 0.00001210 2.01e-09 0.98 16 1.45083743 -0.27656407 0.00000850 6.48e-10 1.03 17 1.45087598 -0.27656310 0.00000549 3.12e-10 1.09 18 1.45092189 -0.27656223 0.00000253 1.26e-10 1.13 19 1.45096836 -0.27656136 0.00000068 2.76e-11 1.19 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: 1.20 UCCSD correlation energy: -0.276561363552 UCCSD total energy: -75.900641187167 SCS-UCCSD total energy: -75.962090941745 Time for CC: 1.20 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): 0.07 Time for ground state CC: 1.27 ═══════════════════════════════════════════════════════════════ 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: 0.00 RMP2 correlation energy: -0.222183481478 RMP2 total energy: -75.846263305093 SCS-RMP2 total energy: -75.847934362204 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ RCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.11371456 -0.22839020 -0.00258997 3.20e-02 0.04 2 1.13493372 -0.25209410 0.00629704 7.84e-03 0.09 3 1.18046358 -0.26160317 0.00112831 3.80e-03 0.17 4 1.25207276 -0.27002019 0.00106614 1.43e-03 0.25 5 1.31932932 -0.27379459 0.00172880 5.77e-04 0.36 6 1.36172247 -0.27557100 0.00018967 2.55e-04 0.43 7 1.42119459 -0.27623549 0.00026434 3.82e-05 0.53 8 1.44016744 -0.27620273 0.00006457 4.35e-06 0.63 9 1.44495183 -0.27615790 0.00000210 4.33e-07 0.71 10 1.44568538 -0.27614908 0.00000708 4.46e-08 0.77 11 1.44546840 -0.27615238 0.00000521 3.44e-09 0.84 12 1.44556090 -0.27615019 0.00000272 4.40e-10 0.92 13 1.44556319 -0.27615009 0.00000112 7.42e-11 0.99 14 1.44558139 -0.27614960 0.00000026 9.95e-12 1.07 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: 1.07 RCCSD correlation energy: -0.276149596771 RCCSD total energy: -75.900229420385 SCS-RCCSD total energy: -75.961523280551 Time for CC: 1.07 Time for ground state CC: 1.13 ═══════════════════════════════════════════════════════════════ 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: 0.01 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 0.10 2 1.14186186 -0.25963278 0.00689138 9.08e-03 0.18 3 1.19394476 -0.27133667 0.00166069 4.66e-03 0.24 4 1.28118755 -0.28182469 0.00238730 1.98e-03 0.29 5 1.36858653 -0.28685682 0.00325326 9.18e-04 0.35 6 1.43614657 -0.28964536 0.00083594 4.30e-04 0.44 7 1.54773544 -0.29032436 0.00068961 6.04e-05 0.51 8 1.58075196 -0.29011985 0.00019067 7.39e-06 0.58 9 1.59066372 -0.28998439 0.00001338 7.59e-07 0.63 10 1.59231264 -0.28995664 0.00001078 8.49e-08 0.67 11 1.59174219 -0.28996936 0.00001120 8.87e-09 0.71 12 1.59202801 -0.28996187 0.00000409 9.17e-10 0.75 13 1.59200621 -0.28996191 0.00000194 1.26e-10 0.82 14 1.59203914 -0.28996072 0.00000047 1.87e-11 0.88 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: 0.88 RDCSD correlation energy: -0.289960718408 RDCSD total energy: -75.914040542023 SCS-RDCSD total energy: -75.932481156055 Time for CC: 0.88 Time for ground state CC: 0.93 ═══════════════════════════════════════════════════════════════ 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 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛUCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.11848228 -0.23099930 -0.00224760 3.36e-02 0.20 2 1.14289080 -0.25559755 0.00692508 7.89e-03 0.34 3 1.19350785 -0.26516046 0.00184123 3.63e-03 0.49 4 1.27030189 -0.27285401 0.00231834 1.20e-03 0.62 5 1.33173219 -0.27539612 0.00302973 4.79e-04 0.75 6 1.35968939 -0.27634899 0.00116756 2.65e-04 0.87 7 1.40947267 -0.27679583 0.00070781 6.43e-05 0.98 8 1.43518393 -0.27668173 0.00034182 1.50e-05 1.06 9 1.44284530 -0.27661043 0.00020817 7.19e-06 1.15 10 1.44523757 -0.27659035 0.00016327 4.90e-06 1.25 11 1.44665048 -0.27659445 0.00009174 2.28e-06 1.36 12 1.44906832 -0.27657392 0.00005094 5.55e-07 1.44 13 1.45032134 -0.27657303 0.00002892 7.04e-08 1.57 14 1.45072086 -0.27656696 0.00001716 9.01e-09 1.67 15 1.45078610 -0.27656535 0.00001210 2.01e-09 1.76 16 1.45083743 -0.27656407 0.00000850 6.48e-10 1.87 17 1.45087598 -0.27656310 0.00000549 3.12e-10 1.95 18 1.45092189 -0.27656223 0.00000253 1.26e-10 2.01 19 1.45096836 -0.27656136 0.00000068 2.76e-11 2.07 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: 2.09 ΛUCCSD correlation energy: -0.276561363552 ΛUCCSD total energy: -75.900641187167 SCS-ΛUCCSD total energy: -75.962090941745 Time for CC: 2.09 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛUCCSD Lagrange multipliers ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Iter SqNorm Corr.Norm Res Time 1 1.37728748 0.40643027 5.34e-02 0.04 2 1.34867043 0.39367166 3.09e-03 0.08 3 1.32923136 0.38029837 6.81e-04 0.13 4 1.31240649 0.36667014 3.14e-04 0.17 5 1.29410608 0.35662827 1.13e-04 0.24 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 0.37 9 1.25750701 0.33866860 1.32e-06 0.41 10 1.25626707 0.33857762 7.48e-07 0.44 11 1.25617210 0.33836224 4.96e-07 0.50 12 1.25594603 0.33829287 2.17e-07 0.55 13 1.25591101 0.33812903 3.88e-08 0.59 14 1.25574209 0.33815136 5.45e-09 0.65 15 1.25577137 0.33816764 8.45e-10 0.69 16 1.25579082 0.33817756 1.86e-10 0.73 17 1.25580258 0.33818409 5.53e-11 0.79 18 1.25581034 0.33818971 1.80e-11 0.84 19 1.25581696 0.33819275 4.72e-12 0.88 20 1.25582042 0.33819423 1.35e-12 0.92 21 1.25582214 0.33819434 2.95e-13 0.97 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: 1.10 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): 0.10 Time for ground state CC: 3.34 ═══════════════════════════════════════════════════════════════ 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: 0.01 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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 0.18 3 1.19350785 -0.26516046 0.00184123 3.63e-03 0.27 4 1.27030189 -0.27285401 0.00231834 1.20e-03 0.38 5 1.33173219 -0.27539612 0.00302973 4.79e-04 0.47 6 1.35968939 -0.27634899 0.00116756 2.65e-04 0.56 7 1.40947267 -0.27679583 0.00070781 6.43e-05 0.64 8 1.43518393 -0.27668173 0.00034182 1.50e-05 0.73 9 1.44284530 -0.27661043 0.00020817 7.19e-06 0.84 10 1.44523757 -0.27659035 0.00016327 4.90e-06 0.96 11 1.44665048 -0.27659445 0.00009174 2.28e-06 1.07 12 1.44906832 -0.27657392 0.00005094 5.55e-07 1.17 13 1.45032134 -0.27657303 0.00002892 7.04e-08 1.26 14 1.45072086 -0.27656696 0.00001716 9.01e-09 1.31 15 1.45078610 -0.27656535 0.00001210 2.01e-09 1.38 16 1.45083743 -0.27656407 0.00000850 6.48e-10 1.48 17 1.45087598 -0.27656310 0.00000549 3.12e-10 1.55 18 1.45092189 -0.27656223 0.00000253 1.26e-10 1.66 19 1.45096836 -0.27656136 0.00000068 2.76e-11 1.74 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: 1.75 ΛUCCSD correlation energy: -0.276561363552 ΛUCCSD total energy: -75.900641187167 SCS-ΛUCCSD total energy: -75.962090941745 Time for CC: 1.75 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛUCCSD Lagrange multipliers ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Iter SqNorm Corr.Norm Res Time 1 1.37728748 0.40643027 5.34e-02 0.05 2 1.34867043 0.39367166 3.09e-03 0.11 3 1.32923136 0.38029837 6.81e-04 0.19 4 1.31240649 0.36667014 3.14e-04 0.24 5 1.29410608 0.35662827 1.13e-04 0.28 6 1.28044875 0.35153600 5.11e-05 0.33 7 1.27316035 0.34181488 2.87e-05 0.37 8 1.26018206 0.33970052 5.18e-06 0.41 9 1.25750701 0.33866860 1.32e-06 0.44 10 1.25626707 0.33857762 7.48e-07 0.47 11 1.25617210 0.33836224 4.96e-07 0.52 12 1.25594603 0.33829287 2.17e-07 0.55 13 1.25591101 0.33812903 3.88e-08 0.60 14 1.25574209 0.33815136 5.45e-09 0.63 15 1.25577137 0.33816764 8.45e-10 0.67 16 1.25579082 0.33817756 1.86e-10 0.72 17 1.25580258 0.33818409 5.53e-11 0.77 18 1.25581034 0.33818971 1.80e-11 0.82 19 1.25581696 0.33819275 4.72e-12 0.87 20 1.25582042 0.33819423 1.35e-12 0.90 21 1.25582214 0.33819434 2.95e-13 0.94 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: 1.09 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: 2.99 ═══════════════════════════════════════════════════════════════ 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 0.06 2 1.05209588 -0.12596075 0.00004928 1.36e-03 0.12 3 1.05947061 -0.12675910 0.00008243 1.20e-04 0.18 4 1.06167401 -0.12687303 0.00001180 1.26e-05 0.26 5 1.06239596 -0.12688838 -0.00000042 1.35e-06 0.33 6 1.06256946 -0.12689067 0.00000068 1.51e-07 0.37 7 1.06260134 -0.12689099 0.00000025 1.36e-08 0.44 8 1.06260513 -0.12689092 0.00000002 1.90e-09 0.51 9 1.06260524 -0.12689087 0.00000012 1.64e-10 0.59 10 1.06260476 -0.12689086 0.00000009 1.97e-11 0.64 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: 0.65 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: 0.65 Time for ground state CC: 0.67 ═══════════════════════════════════════════════════════════════ ["HF", "UMP2-SS", "UMP2-OS", "UMP2-O", "SCS-UMP2", "UMP2c", "UMP2", "MP2-SS", "MP2-OS", "MP2-O", "SCS-MP2", "MP2c", "MP2", "SING2D-UCCSDc", "TRIP2D-UCCSDc", "SING2D-UCCSD", "TRIP2D-UCCSD", "Ec", "E"] Number of orbitals: 24 Occupied α orbitals:[1, 2, 16] Occupied β orbitals:[1, 12, 16] Occupied α orbital energies: [-0.8435183765095452, -0.42781374209768747, -0.6019666298157079] Occupied β orbital energies: [-0.857815966418612, -0.36173784056961555, -0.5988423526425426] Time for fock matrix: 0.00 UHF energy: -38.886467446367 Time for UHF energy: 0.00 UMP2 correlation energy: -0.106363484123 UMP2 total energy: -38.992830930490 SCS-UMP2 total energy: -38.998099598054 Time for MP2: 0.00 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ FRT-UCCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.03993746 -0.16119706 0.00109901 1.08e-02 0.03 2 2.05153828 -0.15706773 -0.00253223 4.85e-02 0.07 3 2.05103167 -0.15944140 0.00227208 3.86e-02 0.10 4 2.05860754 -0.16121946 0.00413963 1.68e-03 0.14 5 2.06517034 -0.15784194 0.00060538 8.13e-05 0.18 6 2.06718623 -0.15741259 0.00012566 8.47e-06 0.22 7 2.06784847 -0.15729286 -0.00001471 8.38e-07 0.25 8 2.06794461 -0.15731044 -0.00000022 7.86e-08 0.29 9 2.06796522 -0.15731170 0.00000072 5.72e-09 0.32 10 2.06796817 -0.15731126 0.00000012 8.36e-10 0.36 11 2.06796864 -0.15731128 0.00000013 7.47e-11 0.39 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: 0.40 FRT-UCCSD correlation energy: -0.157311279315 FRT-UCCSD total energy: -39.043778725682 SCS-FRT-UCCSD total energy: -39.082427172552 Time for CC: 0.40 Time for ground state CC: 0.41 ═══════════════════════════════════════════════════════════════ FCIDump: /home/pkgeval/.julia/packages/ElemCo/HTxfI/test/files/CH2O.3A1.VDZ.ROHF.FCIDUMP Time for read fcidump: 0.10 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 0.21 2 1.26342284 -0.39828940 -0.00506957 1.30e-01 0.45 3 1.66102820 -0.56246145 0.09912319 1.21e-01 0.67 4 2.51109918 -0.86305921 0.49380586 3.05e-01 0.91 5 1.20030088 -0.38296922 0.03686380 3.22e-02 1.18 6 1.14102290 -0.33301161 0.00789353 1.57e-02 1.42 7 1.20252143 -0.30995805 0.00125436 6.03e-03 1.63 8 1.30823040 -0.30911370 0.00035868 7.74e-04 1.82 9 1.31359819 -0.31039381 -0.00142705 4.41e-04 2.14 10 1.31084251 -0.31070017 0.00138633 4.15e-04 2.36 11 1.34848760 -0.31186446 0.00171035 2.65e-04 2.59 12 1.36328008 -0.31296008 -0.00058418 2.29e-04 2.81 13 1.41539047 -0.31385131 0.00070254 7.26e-05 3.04 14 1.45882808 -0.31420077 0.00056548 2.18e-05 3.31 15 1.48811244 -0.31406275 0.00015580 7.10e-06 3.62 16 1.48891376 -0.31397791 0.00004298 1.90e-06 3.86 17 1.49148918 -0.31397036 0.00002164 8.28e-07 4.11 18 1.49373225 -0.31396229 0.00001818 2.94e-07 4.33 19 1.49436758 -0.31396143 0.00002069 1.25e-07 4.58 20 1.49447767 -0.31396127 0.00002705 7.25e-08 5.43 21 1.49448937 -0.31396347 0.00003855 4.49e-08 5.66 22 1.49465474 -0.31396841 0.00006044 3.00e-08 5.90 23 1.49492673 -0.31397789 0.00005211 3.53e-08 6.13 24 1.49478742 -0.31397353 0.00005105 2.67e-08 6.38 25 1.49473931 -0.31396403 0.00001267 2.71e-08 6.59 26 1.49466034 -0.31395826 0.00000818 9.55e-09 6.83 27 1.49483137 -0.31395987 0.00000165 4.51e-09 7.04 28 1.49484844 -0.31395513 0.00000085 1.54e-09 7.26 29 1.49495971 -0.31395777 0.00000181 6.81e-10 7.50 30 1.49494500 -0.31395587 -0.00000093 3.00e-10 7.74 31 1.49494284 -0.31395588 -0.00000180 1.38e-10 7.96 32 1.49493728 -0.31395654 -0.00000070 1.87e-10 8.22 33 1.49492894 -0.31395577 -0.00000107 6.18e-11 8.45 34 1.49492458 -0.31395618 0.00000013 5.21e-11 8.68 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: 8.76 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: 8.76 Time for ground state CC: 8.86 ═══════════════════════════════════════════════════════════════ Test Summary: | Pass Total Time FCIDUMP | 54 54 20m52.8s H2O Closed-Shell Test | 7 7 18m35.5s H2O Closed-Shell ST Test | 10 10 29.5s N Open-Shell ST Test | 11 11 16.8s H2O Open-Shell Test | 9 9 12.9s H2O Open-Shell ST Test | 4 4 6.5s H2O Closed-Shell BOHF Test | 1 1 1.7s H2O Triplet Open-Shell Test | 9 9 20.4s Two-Determinant CCSD CAS | 2 2 4.4s Two-Determinant CCSD IAS | 1 1 10.2s 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 0.01 5 -0.42445976 -0.00002933 3.36e-07 0.01 6 -0.42446367 -0.00000390 5.99e-08 0.01 7 -0.42446454 -0.00000087 6.46e-10 0.02 8 -0.42446454 -0.00000000 8.50e-12 0.02 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: -0.42446453965021547 ═══════════════════════════════════════════════════════════════ Number of orbitals: 10 Occupied α orbitals:[1, 2, 3] Occupied β orbitals:Int64[] Occupied α orbital energies: [-0.5485087716435197, 0.0896605633094803, 0.3304788908750966] 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: 0.02 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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 0.05 4 1.00132077 -0.00333064 -0.00000002 1.82e-08 0.06 5 1.00132406 -0.00333067 0.00000001 2.50e-11 0.07 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: 0.08 UDCSD correlation energy: -0.003330670679 UDCSD total energy: -0.427795210329 SCS-UDCSD total energy: -0.428794404576 Time for CC: 0.08 Time for ground state CC: 0.10 ═══════════════════════════════════════════════════════════════ Number of orbitals: 10 Occupied α orbitals:[1, 2, 3] Occupied β orbitals:Int64[] Occupied α orbital energies: [-0.5485087716435197, 0.0896605633094803, 0.3304788908750966] 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 0.02 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 0.02 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: 0.04 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: 0.08 ═══════════════════════════════════════════════════════════════ Number of orbitals: 10 Occupied α orbitals:[1, 2, 3] Occupied β orbitals:Int64[] Occupied α orbital energies: [-0.5485087716435197, 0.0896605633094803, 0.3304788908750966] 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 0.02 2 1.00108907 -0.00330300 -0.00001589 5.46e-05 0.03 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 0.05 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: 0.05 ΛUCCSD correlation energy: -0.003330412737 ΛUCCSD total energy: -0.427794952387 SCS-ΛUCCSD total energy: -0.428227902968 Time for CC: 0.05 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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 Max off-diagonal in Fock α occ-occ: 1.8896773919740376e-6 (thr=1.0e-6) Max off-diagonal in Fock α virt-virt: 1.5036453797634408e-6 (thr=1.0e-6) Max off-diagonal in Fock β virt-virt: 1.3778152690574474e-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: 0.08 ═══════════════════════════════════════════════════════════════ ============================================================ 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 0.66 2 -76.00707451 -0.29469768 5.51e-02 0.67 3 -76.02016204 -0.01308753 2.35e-03 0.68 4 -76.02126315 -0.00110111 4.84e-04 0.68 5 -76.02144128 -0.00017813 2.27e-05 0.68 6 -76.02145365 -0.00001237 1.86e-06 0.68 7 -76.02145510 -0.00000145 2.38e-08 0.69 8 -76.02145512 -0.00000002 8.11e-10 0.69 9 -76.02145512 -0.00000000 3.21e-11 0.70 DF-HF energy: -76.02145512433407 ═══════════════════════════════════════════════════════════════ Opening dump file /tmp/jl_EfT60H/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_EfT60H/newwf.h5 ... Opening dump file /tmp/jl_EfT60H/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: -76.02145512435395 ═══════════════════════════════════════════════════════════════ Opening dump file /tmp/jl_EfT60H/newwf.h5 for writing ... Dumping orbitals ... DF-HF energy (first): -76.02145512433407 DF-HF energy (restart): -76.02145512435395 Difference: 1.9880985746567603e-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 0.01 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 0.03 10 -75.85240976 -0.00000003 1.95e-09 0.03 11 -75.85240976 -0.00000000 9.07e-11 0.03 DF-UHF energy: -75.85240976139632 ═══════════════════════════════════════════════════════════════ Opening dump file /tmp/jl_uI2VxT/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_uI2VxT/newwf.h5 ... Opening dump file /tmp/jl_uI2VxT/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_uI2VxT/newwf.h5 for writing ... Dumping orbitals ... DF-UHF energy (first): -75.85240976139632 DF-UHF energy (restart): -75.85240976143912 Difference: 4.2803094402188435e-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 0.01 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: -76.02145512433407 ═══════════════════════════════════════════════════════════════ Opening dump file /tmp/jl_k8FhYR/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_k8FhYR/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: -76.021455124334 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3165583481017094, -0.6762066869198042, -0.5597323590762429, -0.49058172875851813] 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_k8FhYR/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 0.03 3 1.06195415 -0.21911034 0.00005615 9.69e-05 0.04 4 1.06308152 -0.21914956 0.00001039 6.08e-06 0.06 5 1.06331094 -0.21915089 0.00000385 5.42e-07 0.07 6 1.06335544 -0.21915056 0.00000048 7.68e-08 0.09 7 1.06337186 -0.21915037 0.00000031 6.88e-09 0.10 8 1.06337609 -0.21915027 0.00000015 4.06e-10 0.12 9 1.06337692 -0.21915025 0.00000006 2.34e-11 0.13 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_k8FhYR/newwf.h5 ... Opening dump file /tmp/jl_k8FhYR/newwf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Opening dump file /tmp/jl_k8FhYR/newwf.h5 for reading ... Fetching orbital energies ... Opening dump file /tmp/jl_k8FhYR/newwf.h5 for reading ... Fetching orbital occupations ... Opening dump file /tmp/jl_k8FhYR/newwf.h5 for writing ... Dumping orbitals ... Dumping amplitudes ... |T1|²: 0.00078470 |T2|²: 0.06259221 Time for total: 0.15 DCSD correlation energy: -0.219150247426 DCSD total energy: -76.240605371760 SCS-DCSD total energy: -76.256225665735 Time for CC: 0.15 Time for ground state CC: 0.15 ═══════════════════════════════════════════════════════════════ ============================================================ 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 0.02 DF-HF energy: -76.02145512433407 ═══════════════════════════════════════════════════════════════ Opening dump file /tmp/jl_k8FhYR/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_k8FhYR/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: -76.021455124334 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3165583481017094, -0.6762066869198042, -0.5597323590762429, -0.49058172875851813] 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_k8FhYR/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 0.05 5 1.06331094 -0.21915089 0.00000385 5.42e-07 0.06 6 1.06335544 -0.21915056 0.00000048 7.68e-08 0.08 7 1.06337186 -0.21915037 0.00000031 6.88e-09 0.09 8 1.06337609 -0.21915027 0.00000015 4.06e-10 0.10 9 1.06337692 -0.21915025 0.00000006 2.34e-11 0.12 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_k8FhYR/newwf.h5 ... Opening dump file /tmp/jl_k8FhYR/newwf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Opening dump file /tmp/jl_k8FhYR/newwf.h5 for reading ... Fetching orbital energies ... Opening dump file /tmp/jl_k8FhYR/newwf.h5 for reading ... Fetching orbital occupations ... Opening dump file /tmp/jl_k8FhYR/newwf.h5 for writing ... Dumping orbitals ... Dumping amplitudes ... |T1|²: 0.00078470 |T2|²: 0.06259221 Time for total: 0.14 DCSD correlation energy: -0.219150247426 DCSD total energy: -76.240605371760 SCS-DCSD total energy: -76.256225665735 Time for CC: 0.14 Time for ground state CC: 0.14 ═══════════════════════════════════════════════════════════════ DCSD energy (first): -76.24060537175994 DCSD energy (restart): -76.24060537175994 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 0.00 3 -76.02016204 -0.01308753 2.35e-03 0.01 4 -76.02126315 -0.00110111 4.84e-04 0.02 5 -76.02144128 -0.00017813 2.27e-05 0.02 6 -76.02145365 -0.00001237 1.86e-06 0.03 7 -76.02145510 -0.00000145 2.38e-08 0.03 8 -76.02145512 -0.00000002 8.11e-10 0.04 9 -76.02145512 -0.00000000 3.21e-11 0.05 DF-HF energy: -76.02145512433407 ═══════════════════════════════════════════════════════════════ Opening dump file /tmp/jl_rcmLgp/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_rcmLgp/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: -76.021455124334 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3165583481017094, -0.6762066869198042, -0.5597323590762429, -0.49058172875851813] 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_rcmLgp/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 0.03 3 1.06074926 -0.21815541 0.00001513 5.94e-05 0.05 4 1.06145050 -0.21817916 0.00000292 2.35e-06 0.09 5 1.06153978 -0.21817923 0.00000053 1.31e-07 0.11 6 1.06154953 -0.21817909 -0.00000015 6.73e-09 0.14 7 1.06155030 -0.21817911 -0.00000001 3.12e-10 0.15 8 1.06155020 -0.21817911 0.00000002 1.86e-11 0.17 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_rcmLgp/newwf.h5 ... Opening dump file /tmp/jl_rcmLgp/newwf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Opening dump file /tmp/jl_rcmLgp/newwf.h5 for reading ... Fetching orbital energies ... Opening dump file /tmp/jl_rcmLgp/newwf.h5 for reading ... Fetching orbital occupations ... Opening dump file /tmp/jl_rcmLgp/newwf.h5 for writing ... Dumping orbitals ... Dumping amplitudes ... |T1|²: 0.00000000 |T2|²: 0.06155020 Time for total: 0.19 DCD correlation energy: -0.218179112148 DCD total energy: -76.239634236482 Time for CC: 0.19 Time for ground state CC: 0.19 ═══════════════════════════════════════════════════════════════ ============================================================ 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_rcmLgp/newwf.h5 ... Opening dump file /tmp/jl_rcmLgp/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: -76.02145512435395 ═══════════════════════════════════════════════════════════════ Opening dump file /tmp/jl_rcmLgp/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_rcmLgp/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: -76.02145512435386 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3165569484761286, -0.6762059547490898, -0.5597308297631903, -0.49057980867670115] Time for fock matrix: 0.01 HF energy: -76.021455124354 Time for HF energy: 0.01 MP2 correlation energy: -0.204723159631 MP2 total energy: -76.226178283985 SCS-MP2 total energy: -76.222519455139 Time for MP2: 0.01 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ DCD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file /tmp/jl_rcmLgp/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 0.03 2 1.05750570 -0.21767614 0.00005371 1.30e-03 0.04 3 1.06074923 -0.21815543 0.00001513 5.94e-05 0.06 4 1.06145047 -0.21817918 0.00000292 2.35e-06 0.11 5 1.06153974 -0.21817925 0.00000053 1.31e-07 0.14 6 1.06154950 -0.21817911 -0.00000015 6.73e-09 0.23 7 1.06155027 -0.21817913 -0.00000001 3.12e-10 0.24 8 1.06155016 -0.21817913 0.00000002 1.86e-11 0.25 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_rcmLgp/newwf.h5 ... Opening dump file /tmp/jl_rcmLgp/newwf.h5 for reading ... Fetching orbitals ... Read DF-HF molecular orbitals from TREXIO file Opening dump file /tmp/jl_rcmLgp/newwf.h5 for reading ... Fetching orbital energies ... Opening dump file /tmp/jl_rcmLgp/newwf.h5 for reading ... Fetching orbital occupations ... Opening dump file /tmp/jl_rcmLgp/newwf.h5 for writing ... Dumping orbitals ... Dumping amplitudes ... |T1|²: 0.00000000 |T2|²: 0.06155016 Time for total: 0.27 DCD correlation energy: -0.218179132117 DCD total energy: -76.239634256471 Time for CC: 0.27 Time for ground state CC: 0.29 ═══════════════════════════════════════════════════════════════ DCD energy (first): -76.23963423648202 DCD energy (restart): -76.23963425647115 Difference: 1.998913035095029e-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 0.02 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 0.03 10 -75.85240976 -0.00000003 1.95e-09 0.03 11 -75.85240976 -0.00000000 9.07e-11 0.03 DF-UHF energy: -75.85240976139632 ═══════════════════════════════════════════════════════════════ 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: -75.85240976139636 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Occupied α orbital energies: [-1.0201858418891947, -0.35198646451005916, -0.2680486965402198, -0.1811200388015109, 0.15922911616681085] Occupied β orbital energies: [-0.9777511807186783, -0.34850695693444306, -0.2396485213968204, -0.16654509242712578] 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 0.05 2 1.06251735 -0.22853115 0.00034107 1.45e-03 0.15 3 1.06717247 -0.22920248 0.00009326 1.12e-04 0.20 4 1.06877838 -0.22927389 0.00003190 1.26e-05 0.26 5 1.06929563 -0.22928516 0.00001209 1.96e-06 0.32 6 1.06948830 -0.22928678 0.00000077 2.47e-07 0.38 7 1.06956056 -0.22928670 0.00000017 1.68e-08 0.45 8 1.06957045 -0.22928661 0.00000013 2.04e-09 0.51 9 1.06957165 -0.22928659 0.00000013 3.65e-10 0.57 10 1.06957154 -0.22928657 0.00000001 3.84e-11 0.67 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_Lvbxmf/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_Lvbxmf/newwf.h5 for writing ... Dumping orbitals ... Dumping amplitudes ... |T1|²: 0.00120712 |T2|²: 0.06836443 Time for total: 0.68 UDCSD correlation energy: -0.229286574064 UDCSD total energy: -76.081696335460 SCS-UDCSD total energy: -76.099454849137 Time for CC: 0.68 Time for ground state CC: 0.69 ═══════════════════════════════════════════════════════════════ ============================================================ 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 0.03 3 -75.83605821 -0.07301595 2.43e-02 0.07 4 -75.85059345 -0.01453524 5.42e-03 0.10 5 -75.85226358 -0.00167013 2.10e-04 0.12 6 -75.85239147 -0.00012789 2.27e-05 0.14 7 -75.85240745 -0.00001598 3.07e-06 0.15 8 -75.85240947 -0.00000201 3.98e-07 0.16 9 -75.85240973 -0.00000027 4.50e-08 0.16 10 -75.85240976 -0.00000003 1.95e-09 0.18 11 -75.85240976 -0.00000000 9.07e-11 0.21 DF-UHF energy: -75.85240976139632 ═══════════════════════════════════════════════════════════════ 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: -75.85240976139636 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Occupied α orbital energies: [-1.0201858418891947, -0.35198646451005916, -0.2680486965402198, -0.1811200388015109, 0.15922911616681085] Occupied β orbital energies: [-0.9777511807186783, -0.34850695693444306, -0.2396485213968204, -0.16654509242712578] Time for fock matrix: 0.01 UHF energy: -75.852409761396 Time for UHF energy: 0.01 UMP2 correlation energy: -0.215581062591 UMP2 total energy: -76.067990823988 SCS-UMP2 total energy: -76.060886744753 Time for MP2: 0.02 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file /tmp/jl_Lvbxmf/newwf.h5 for reading ... Opening dump file /tmp/jl_Lvbxmf/newwf.h5 for reading ... Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Opening dump file /tmp/jl_Lvbxmf/newwf.h5 for reading ... Fetching orbital classes ... Opening dump file /tmp/jl_Lvbxmf/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_Lvbxmf/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 0.09 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: 0.18 UDCSD correlation energy: -0.229286567637 UDCSD total energy: -76.081696329033 SCS-UDCSD total energy: -76.099454840188 Time for CC: 0.18 Time for ground state CC: 0.21 ═══════════════════════════════════════════════════════════════ UDCSD energy (first): -76.08169633546008 UDCSD energy (restart): -76.0816963290334 Difference: 6.4266743038388086e-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 0.01 3 -75.83605821 -0.07301595 2.43e-02 0.02 4 -75.85059345 -0.01453524 5.42e-03 0.02 5 -75.85226358 -0.00167013 2.10e-04 0.02 6 -75.85239147 -0.00012789 2.27e-05 0.05 7 -75.85240745 -0.00001598 3.07e-06 0.05 8 -75.85240947 -0.00000201 3.98e-07 0.06 9 -75.85240973 -0.00000027 4.50e-08 0.06 10 -75.85240976 -0.00000003 1.95e-09 0.07 11 -75.85240976 -0.00000000 9.07e-11 0.07 DF-UHF energy: -75.85240976139632 ═══════════════════════════════════════════════════════════════ Opening dump file /tmp/jl_LUddeH/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_LUddeH/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: -75.85240976139636 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Occupied α orbital energies: [-1.0201858418891947, -0.35198646451005916, -0.2680486965402198, -0.1811200388015109, 0.15922911616681085] Occupied β orbital energies: [-0.9777511807186783, -0.34850695693444306, -0.2396485213968204, -0.16654509242712578] Time for fock matrix: 0.03 UHF energy: -75.852409761396 Time for UHF energy: 0.03 UMP2 correlation energy: -0.215581062591 UMP2 total energy: -76.067990823988 SCS-UMP2 total energy: -76.060886744753 Time for MP2: 0.05 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file /tmp/jl_LUddeH/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 0.23 2 1.06210087 -0.22755832 0.00015370 1.17e-03 0.32 3 1.06570610 -0.22803070 0.00002217 6.25e-05 0.41 4 1.06671636 -0.22806848 0.00001775 4.55e-06 0.49 5 1.06693327 -0.22807163 0.00000670 5.41e-07 0.55 6 1.06700744 -0.22807191 0.00000013 5.66e-08 0.63 7 1.06703403 -0.22807190 0.00000005 2.48e-09 0.72 8 1.06703692 -0.22807189 0.00000007 1.27e-10 0.80 9 1.06703722 -0.22807189 0.00000003 5.42e-12 0.88 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_LUddeH/newwf.h5 ... Opening dump file /tmp/jl_LUddeH/newwf.h5 for reading ... Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Opening dump file /tmp/jl_LUddeH/newwf.h5 for reading ... Fetching orbital energies ... Opening dump file /tmp/jl_LUddeH/newwf.h5 for reading ... Fetching orbital occupations ... Opening dump file /tmp/jl_LUddeH/newwf.h5 for writing ... Dumping orbitals ... Dumping amplitudes ... |T1|²: 0.00000000 |T2|²: 0.06703722 Time for total: 0.89 UDCD correlation energy: -0.228071889331 UDCD total energy: -76.080481650728 Time for CC: 0.89 Time for ground state CC: 0.97 ═══════════════════════════════════════════════════════════════ ============================================================ 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_LUddeH/newwf.h5 ... Opening dump file /tmp/jl_LUddeH/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 0.06 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: -75.85240976143912 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Occupied α orbital energies: [-1.020186071222698, -0.3519867904413219, -0.26804894917624117, -0.18111982128436066, 0.1592290486919114] Occupied β orbital energies: [-0.9777509069450134, -0.34850712122020655, -0.23964726924049695, -0.16654489917326254] Time for fock matrix: 0.00 UHF energy: -75.852409761439 Time for UHF energy: 0.00 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_LUddeH/newwf.h5 for reading ... Opening dump file /tmp/jl_LUddeH/newwf.h5 for reading ... Fetching orbitals ... Read DF-UHF molecular orbitals from TREXIO file Opening dump file /tmp/jl_LUddeH/newwf.h5 for reading ... Fetching orbital classes ... Opening dump file /tmp/jl_LUddeH/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_LUddeH/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 0.05 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00000000 |T2|²: 0.06703725 Time for total: 0.06 UDCD correlation energy: -0.228071924158 UDCD total energy: -76.080481685597 Time for CC: 0.06 Time for ground state CC: 0.08 ═══════════════════════════════════════════════════════════════ UDCD energy (first): -76.08048165072775 UDCD energy (restart): -76.08048168559745 Difference: 3.486970001631562e-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 0.04 3 1.20928824 -0.30537247 0.00141929 3.21e-03 0.06 4 1.27692371 -0.31047271 0.00050103 4.38e-04 0.08 5 1.31117337 -0.31103337 0.00033895 7.40e-05 0.10 6 1.31787326 -0.31121226 0.00001559 3.05e-05 0.13 7 1.32295129 -0.31139067 -0.00005982 6.57e-06 0.14 8 1.32522900 -0.31146533 -0.00001698 7.74e-07 0.17 9 1.32567806 -0.31149007 -0.00000165 1.04e-07 0.19 10 1.32570513 -0.31149437 -0.00000318 1.74e-08 0.20 11 1.32572354 -0.31149586 -0.00000249 3.01e-09 0.22 12 1.32572334 -0.31149642 -0.00000182 6.62e-10 0.23 13 1.32572155 -0.31149670 -0.00000084 1.02e-10 0.26 14 1.32571740 -0.31149683 -0.00000045 1.77e-11 0.27 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_TOCtjh/newwf.h5 ... Opening dump file /tmp/jl_TOCtjh/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: 0.28 CCSD correlation energy: -0.311496830340 CCSD total energy: -75.957261423659 SCS-CCSD total energy: -76.036536157849 Time for CC: 0.28 Time for ground state CC: 0.28 ═══════════════════════════════════════════════════════════════ ============================================================ 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_TOCtjh/newwf.h5 for reading ... Opening dump file /tmp/jl_TOCtjh/newwf.h5 for reading ... Fetching orbitals ... Read Rotation molecular orbitals from TREXIO file Opening dump file /tmp/jl_TOCtjh/newwf.h5 for reading ... Fetching orbital classes ... Opening dump file /tmp/jl_TOCtjh/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 0.02 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_TOCtjh/newwf.h5 ... Opening dump file /tmp/jl_TOCtjh/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: 0.36 CCSD correlation energy: -0.311496870303 CCSD total energy: -75.957261463623 SCS-CCSD total energy: -76.036536198826 Time for CC: 0.36 Time for ground state CC: 0.36 ═══════════════════════════════════════════════════════════════ 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 0.03 3 1.23156746 -0.31370580 0.00117675 1.62e-03 0.03 4 1.28028497 -0.31538016 0.00065654 2.05e-04 0.04 5 1.29573544 -0.31535311 0.00032292 5.61e-05 0.05 6 1.29976561 -0.31538679 0.00002839 2.54e-05 0.06 7 1.30373923 -0.31540644 0.00000311 3.95e-06 0.07 8 1.30494940 -0.31540620 -0.00000127 2.43e-07 0.08 9 1.30507640 -0.31540575 0.00000149 2.23e-08 0.09 10 1.30505324 -0.31540666 0.00000207 1.65e-09 0.10 11 1.30505189 -0.31540674 0.00000152 2.93e-10 0.10 12 1.30505421 -0.31540667 0.00000089 4.22e-11 0.11 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_Lhnv0z/newwf.h5 ... Opening dump file /tmp/jl_Lhnv0z/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: 0.12 DCD correlation energy: -0.315406673886 DCD total energy: -75.961171267205 Time for CC: 0.12 Time for ground state CC: 0.12 ═══════════════════════════════════════════════════════════════ ============================================================ 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_Lhnv0z/newwf.h5 for reading ... Opening dump file /tmp/jl_Lhnv0z/newwf.h5 for reading ... Fetching orbitals ... Read Rotation molecular orbitals from TREXIO file Opening dump file /tmp/jl_Lhnv0z/newwf.h5 for reading ... Fetching orbital classes ... Opening dump file /tmp/jl_Lhnv0z/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 0.01 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_Lhnv0z/newwf.h5 ... Opening dump file /tmp/jl_Lhnv0z/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: 0.02 ═══════════════════════════════════════════════════════════════ 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 0.11 2 1.15893706 -0.28697785 0.00470470 4.28e-03 0.18 3 1.19888351 -0.29141564 0.00103583 1.10e-03 0.25 4 1.24030617 -0.29243205 0.00058251 1.18e-04 0.39 5 1.25324183 -0.29233553 0.00024261 2.27e-05 0.45 6 1.25624135 -0.29232306 0.00005937 9.73e-06 0.54 7 1.25840681 -0.29231888 0.00001267 2.67e-06 0.68 8 1.25946500 -0.29231927 0.00000472 4.20e-07 0.73 9 1.25971845 -0.29231896 0.00000621 9.38e-08 0.78 10 1.25977558 -0.29231938 0.00000628 1.55e-08 0.85 11 1.25978183 -0.29231927 0.00000234 3.86e-09 0.90 12 1.25981150 -0.29231826 -0.00000025 3.92e-10 0.96 13 1.25982212 -0.29231789 -0.00000059 6.41e-11 1.01 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_KKaYF0/newwf.h5 ... Opening dump file /tmp/jl_KKaYF0/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: 1.02 UDCD correlation energy: -0.292317891033 UDCD total energy: -75.945148314675 Time for CC: 1.02 Time for ground state CC: 1.02 ═══════════════════════════════════════════════════════════════ ============================================================ 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_KKaYF0/newwf.h5 for reading ... Opening dump file /tmp/jl_KKaYF0/newwf.h5 for reading ... Fetching orbitals ... Read Rotation molecular orbitals from TREXIO file Opening dump file /tmp/jl_KKaYF0/newwf.h5 for reading ... Fetching orbital classes ... Opening dump file /tmp/jl_KKaYF0/newwf.h5 for reading ... Fetching orbital occupations ... Opening dump file /tmp/jl_KKaYF0/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 0.05 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_KKaYF0/newwf.h5 ... Opening dump file /tmp/jl_KKaYF0/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: 0.06 UDCD correlation energy: -0.292317886100 UDCD total energy: -75.945148309742 Time for CC: 0.06 Time for ground state CC: 0.06 ═══════════════════════════════════════════════════════════════ 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: 0.00 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 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Time for initialization: 0.00 Iter SqNorm Energy DE Res Time 1 1.24382907 -0.27353585 -0.02074397 8.50e-02 0.04 2 1.19843002 -0.31840843 0.00706085 7.55e-03 0.10 3 1.24060545 -0.32075535 0.00191778 1.72e-03 0.17 4 1.27138684 -0.32227211 0.00085254 3.27e-04 0.22 5 1.28685202 -0.32236589 0.00039387 8.99e-05 0.26 6 1.29261809 -0.32251360 0.00027780 3.58e-05 0.30 7 1.29646222 -0.32260317 0.00009646 1.71e-05 0.35 8 1.30116406 -0.32263126 0.00005876 5.72e-06 0.39 9 1.30434213 -0.32261466 -0.00000445 8.80e-07 0.44 10 1.30563480 -0.32259727 0.00000641 2.10e-07 0.49 11 1.30578016 -0.32260039 0.00000233 4.34e-08 0.54 12 1.30580597 -0.32260065 0.00000176 1.00e-08 0.59 13 1.30583232 -0.32260140 0.00000075 2.53e-09 0.64 14 1.30583901 -0.32260137 0.00000004 7.88e-10 0.69 15 1.30583692 -0.32260146 0.00000003 1.05e-10 0.79 16 1.30583494 -0.32260153 0.00000005 2.91e-11 0.84 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_Q6nJKp/newwf.h5 ... Opening dump file /tmp/jl_Q6nJKp/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: 0.84 UDCSD correlation energy: -0.322601525824 UDCSD total energy: -75.975431949466 SCS-UDCSD total energy: -75.993984444992 Time for CC: 0.84 Time for ground state CC: 0.85 ═══════════════════════════════════════════════════════════════ ============================================================ 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: 0.03 UHF energy: -75.652830423641 Time for UHF energy: 0.03 UMP2 correlation energy: -0.331004247343 UMP2 total energy: -75.983834670984 SCS-UMP2 total energy: -75.984247065677 Time for MP2: 0.03 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ UDCSD ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Opening dump file /tmp/jl_Q6nJKp/newwf.h5 for reading ... Opening dump file /tmp/jl_Q6nJKp/newwf.h5 for reading ... Fetching orbitals ... Read Rotation molecular orbitals from TREXIO file Opening dump file /tmp/jl_Q6nJKp/newwf.h5 for reading ... Fetching orbital classes ... Opening dump file /tmp/jl_Q6nJKp/newwf.h5 for reading ... Fetching orbital occupations ... Opening dump file /tmp/jl_Q6nJKp/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 0.31 Save singles amplitudes to file cc_amplitudes_1 Save doubles amplitudes to file cc_amplitudes_2 Storing wavefunction with amplitudes to /tmp/jl_Q6nJKp/newwf.h5 ... Opening dump file /tmp/jl_Q6nJKp/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: 0.34 UDCSD correlation energy: -0.322601578481 UDCSD total energy: -75.975432002122 SCS-UDCSD total energy: -75.993984520950 Time for CC: 0.34 Time for ground state CC: 0.40 ═══════════════════════════════════════════════════════════════ 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: -76.00705216206453 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3042138239267367, -0.6876090762280569, -0.5835662099197987, -0.5030840114687134] Time for fock matrix: 0.03 HF energy: -76.007052162065 Time for HF energy: 0.03 MP2 correlation energy: -0.215073729607 MP2 total energy: -76.222125891672 SCS-MP2 total energy: -76.218573456916 Time for MP2: 0.01 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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 0.03 2 1.06388705 -0.22768565 0.00046181 1.88e-03 0.05 3 1.07006024 -0.22857157 0.00013787 1.75e-04 0.07 4 1.07248739 -0.22868407 0.00003022 1.83e-05 0.10 5 1.07332737 -0.22870084 0.00001383 2.17e-06 0.13 6 1.07358636 -0.22870314 0.00000077 2.83e-07 0.16 7 1.07369534 -0.22870293 0.00000039 1.20e-08 0.19 8 1.07370791 -0.22870284 0.00000009 5.91e-10 0.22 9 1.07371055 -0.22870281 0.00000001 3.02e-11 0.24 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: 0.24 CCSD correlation energy: -0.228702807697 CCSD total energy: -76.235754969762 SCS-CCSD total energy: -76.287282665372 Time for CC: 0.24 Max off-diagonal in Fock α occ-occ: 0.06807644777004282 (thr=1.0e-6) Max off-diagonal in Fock α virt-virt: 0.04948160845495917 (thr=1.0e-6) Fock matrix not diagonal - performing pseudo-canonicalization for CCSD(T) CCSD[T] total energy: -76.239084181136 CCSD(T) correlation energy: -0.231987242756 CCSD(T) total energy: -76.239039404821 Time for (T): 0.02 Time for ground state CC: 0.31 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3042138239267367, -0.6876090762280569, -0.5835662099197987, -0.5030840114687134] 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 0.02 2 1.06388705 -0.22768565 0.00046181 1.88e-03 0.04 3 1.07006024 -0.22857157 0.00013787 1.75e-04 0.05 4 1.07248739 -0.22868407 0.00003022 1.83e-05 0.08 5 1.07332737 -0.22870084 0.00001383 2.17e-06 0.10 6 1.07358636 -0.22870314 0.00000077 2.83e-07 0.15 7 1.07369534 -0.22870293 0.00000039 1.20e-08 0.17 8 1.07370791 -0.22870284 0.00000009 5.91e-10 0.19 9 1.07371055 -0.22870281 0.00000001 3.02e-11 0.21 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: 0.22 ΛCCSD correlation energy: -0.228702807697 ΛCCSD total energy: -76.235754969762 SCS-ΛCCSD total energy: -76.287282665372 Time for CC: 0.22 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛCCSD Lagrange multipliers ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Iter SqNorm Corr.Norm Res Time 1 1.07192905 0.07257044 6.94e-04 0.02 2 1.07104970 0.07235221 2.65e-05 0.03 3 1.07091446 0.07226639 2.26e-06 0.05 4 1.07081796 0.07224082 1.88e-07 0.06 5 1.07078729 0.07222673 2.59e-08 0.07 6 1.07076436 0.07222241 2.77e-09 0.09 7 1.07075657 0.07222072 3.04e-10 0.10 8 1.07075328 0.07222059 1.25e-11 0.12 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: 0.13 Max off-diagonal in Fock α occ-occ: 0.06807644777004282 (thr=1.0e-6) Max off-diagonal in Fock α virt-virt: 0.04948160845495917 (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: 0.39 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Occupied α orbital energies: [-0.963394036143269, -0.3344105565831037, -0.24874795352638074, -0.14856924090050144, 0.1759732837724879] Occupied β orbital energies: [-0.9105830591773839, -0.311441787945527, -0.22914577459847327, -0.13341524664478277] Time for fock matrix: 0.01 UHF energy: -75.831078878292 Time for UHF energy: 0.01 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 0.07 2 1.07287202 -0.24464876 0.00074988 1.46e-03 0.22 3 1.07886866 -0.24524006 0.00012416 1.59e-04 0.35 4 1.08131252 -0.24531875 0.00003396 1.33e-05 0.44 5 1.08203909 -0.24532667 0.00001319 1.75e-06 0.53 6 1.08226043 -0.24532773 0.00000069 3.13e-07 0.59 7 1.08236222 -0.24532730 0.00000017 2.77e-08 0.66 8 1.08237704 -0.24532703 -0.00000017 2.84e-09 0.77 9 1.08238034 -0.24532699 0.00000003 2.60e-10 0.87 10 1.08237909 -0.24532699 0.00000004 1.83e-11 0.94 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: 0.95 UCCSD correlation energy: -0.245326988294 UCCSD total energy: -76.076405866586 SCS-UCCSD total energy: -76.129612791427 Time for CC: 0.95 Max off-diagonal in Fock α occ-occ: 0.07588150535340023 (thr=1.0e-6) Max off-diagonal in Fock α virt-virt: 0.07579956104385835 (thr=1.0e-6) Max off-diagonal in Fock β occ-occ: 0.10218059927623753 (thr=1.0e-6) Max off-diagonal in Fock β virt-virt: 0.07779331423468615 (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): 0.09 Time for ground state CC: 1.04 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Occupied α orbital energies: [-0.963394036143269, -0.3344105565831037, -0.24874795352638074, -0.14856924090050144, 0.1759732837724879] Occupied β orbital energies: [-0.9105830591773839, -0.311441787945527, -0.22914577459847327, -0.13341524664478277] Time for fock matrix: 0.01 UHF energy: -75.831078878292 Time for UHF energy: 0.01 UMP2 correlation energy: -0.236981923740 UMP2 total energy: -76.068060802032 SCS-UMP2 total energy: -76.061114043059 Time for MP2: 0.01 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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 0.08 2 1.07287202 -0.24464876 0.00074988 1.46e-03 0.15 3 1.07886866 -0.24524006 0.00012416 1.59e-04 0.28 4 1.08131252 -0.24531875 0.00003396 1.33e-05 0.35 5 1.08203909 -0.24532667 0.00001319 1.75e-06 0.42 6 1.08226043 -0.24532773 0.00000069 3.13e-07 0.49 7 1.08236222 -0.24532730 0.00000017 2.77e-08 0.57 8 1.08237704 -0.24532703 -0.00000017 2.84e-09 0.66 9 1.08238034 -0.24532699 0.00000003 2.60e-10 0.73 10 1.08237909 -0.24532699 0.00000004 1.83e-11 0.81 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: 0.81 ΛUCCSD correlation energy: -0.245326988294 ΛUCCSD total energy: -76.076405866586 SCS-ΛUCCSD total energy: -76.129612791427 Time for CC: 0.81 ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ ΛUCCSD Lagrange multipliers ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ Iter SqNorm Corr.Norm Res Time 1 1.07959108 0.07949758 1.46e-03 0.03 2 1.07703100 0.07927079 6.49e-05 0.07 3 1.07685516 0.07911350 5.54e-06 0.10 4 1.07667747 0.07906247 5.65e-07 0.14 5 1.07661728 0.07904229 7.89e-08 0.18 6 1.07658734 0.07903520 1.35e-08 0.23 7 1.07657653 0.07903266 1.81e-09 0.29 8 1.07657210 0.07903218 1.43e-10 0.33 9 1.07657124 0.07903204 1.00e-11 0.38 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: 0.47 Max off-diagonal in Fock α occ-occ: 0.07588150535340023 (thr=1.0e-6) Max off-diagonal in Fock α virt-virt: 0.07579956104385835 (thr=1.0e-6) Max off-diagonal in Fock β occ-occ: 0.10218059927623753 (thr=1.0e-6) Max off-diagonal in Fock β virt-virt: 0.07779331423468615 (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: 1.44 ═══════════════════════════════════════════════════════════════ Test Summary: | Pass Total Time CC | 31 31 2m08.8s H2- Empty Subspace Test | 7 7 22.3s DF-HF Restart | 2 2 15.4s DF-UHF Restart (anion) | 2 2 8.7s DCSD Restart | 2 2 13.3s DCD Restart | 2 2 15.0s UDCSD Restart (anion) | 2 2 12.1s UDCD Restart (anion) | 2 2 12.2s FCIDUMP-only CCSD Restart | 2 2 4.4s FCIDUMP-only DCD Restart | 2 2 3.6s FCIDUMP-only UDCD Restart | 2 2 4.9s FCIDUMP-only UDCSD Restart | 2 2 5.0s Non-canonical (T) Test | 4 4 10.1s === 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 0.00 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: -75.98001808811496 ═══════════════════════════════════════════════════════════════ 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: -75.980018088115 ═══════════════════════════════════════════════════════════════ Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767959, -0.686086778499864, -0.5552650827547049, -0.49956172054110104] 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 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 = -76.05339143752465 Hartree (R=4.88e-01) Residual norm: 0.48809380646847483 Iteration 2:E = -76.11640942002967 Hartree, ΔE = 0.06301798250501633 (E) (R=1.37e-01) Residual norm: 0.13730361987460915 Iteration 3:E = -76.12000564934627 Hartree, ΔE = 0.0035962293165994197 (E) (R=3.71e-02) Residual norm: 0.037129846583549106 Iteration 4:E = -76.12025616347194 Hartree, ΔE = 0.00025051412567123066 (E) (R=9.54e-03) Residual norm: 0.009535467061297959 Iteration 5:E = -76.120272072143 Hartree, ΔE = 1.5908671052500267e-5 (E) (R=3.07e-03) Residual norm: 0.0030680860799932987 Iteration 6:E = -76.12027354513296 Hartree, ΔE = 1.4729899611154451e-6 (E) (R=7.70e-04) Residual norm: 0.0007697323578630574 Iteration 7:E = -76.1202736468095 Hartree, ΔE = 1.0167653030634938e-7 (E) (R=2.36e-04) Residual norm: 0.00023608892427113068 Iteration 8:E = -76.12027365646841 Hartree, ΔE = 9.658922550670468e-9 (R=7.63e-05) Residual norm: 7.627846308997208e-5 Iteration 9:E = -76.12027365759471 Hartree, ΔE = 1.1262990540217288e-9 (R=2.76e-05) 🔄 Subspace refreshed: 10 vectors → 3 vectors Refresh 1/15 completed, continuing with 3 vectors Residual norm: 0.3559080228212987 Iteration 10:E = -76.12027365768776 Hartree, ΔE = 9.305622938882152e-11 (R=1.72e-05) Residual norm: 1.7188131833157813e-5 Iteration 11:E = -76.12027365774308 Hartree, ΔE = 5.53228574062814e-11 (R=5.41e-06) Residual norm: 5.414205873070105e-6 Iteration 12:E = -76.12027365774867 Hartree, ΔE = 5.5848659030743875e-12 (R=1.24e-06) Residual norm: 1.2444672520691114e-6 Iteration 13:E = -76.12027365774894 Hartree, ΔE = 2.7000623958883807e-13 ✓ ✅ Single-State Davidson converged in 0 iterations! ================================================================================ FCI RESULTS ================================================================================ Ground state energy: -76.12027365774894 Hartree Electronic energy: -23.70507005323835 Hartree Computing 1-RDMs... 1-RDM trace: 8.000000000000005 (expected: 8) ✓ 1-RDM trace verified ================================================================================ Time for FCI: 9.35 FCI correlation energy: -0.140255569634 FCI total energy: -76.120273657749 Time for FCI: 9.35 ═══════════════════════════════════════════════════════════════ FCI Energy (H2O, RHF): -76.12027365774894 Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767959, -0.686086778499864, -0.5552650827547049, -0.49956172054110104] 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 = -75.56919631085857 Hartree Supplemental guess 5: H_diag = -75.56919631085856 Hartree Supplemental guess 6: H_diag = -75.56692963852825 Hartree Iteration 1: State 1: E = -76.05339143752465 Hartree (R=4.88e-01) State 2: E = -75.77695872246113 Hartree (R=5.09e-01) State 3: E = -75.75071809959235 Hartree (R=5.07e-01) Added residual vector for state 1 (norm: 0.48809380646847483) Added residual vector for state 2 (norm: 0.5091499025722156) Added residual vector for state 3 (norm: 0.5069185824111528) Iteration 2: State 1: E = -76.11641959439152 Hartree, ΔE = 0.06302815686685648 (E) (R=1.37e-01) State 2: E = -75.84737240652785 Hartree, ΔE = 0.07041368406672177 (E) (R=1.58e-01) State 3: E = -75.8200945898606 Hartree, ΔE = 0.06937649026826165 (E) (R=1.57e-01) Added residual vector for state 1 (norm: 0.1372752738591026) Added residual vector for state 2 (norm: 0.15823017682060866) Added residual vector for state 3 (norm: 0.15714605477901739) Iteration 3: State 1: E = -76.12000733371818 Hartree, ΔE = 0.0035877393266723345 (E) (R=3.71e-02) State 2: E = -75.85267267246377 Hartree, ΔE = 0.0053002659359258075 (E) (R=5.15e-02) State 3: E = -75.8252830734365 Hartree, ΔE = 0.005188483575892633 (E) (R=5.05e-02) Added residual vector for state 1 (norm: 0.037085014754782354) Added residual vector for state 2 (norm: 0.05151098918246735) Added residual vector for state 3 (norm: 0.05054016163771099) Iteration 4: State 1: E = -76.12025640477263 Hartree, ΔE = 0.00024907105444782474 (E) (R=9.52e-03) State 2: E = -75.8532160970953 Hartree, ΔE = 0.0005434246315232372 (E) (R=1.56e-02) State 3: E = -75.82580365264386 Hartree, ΔE = 0.000520579207364591 (E) (R=1.52e-02) Added residual vector for state 1 (norm: 0.009518424776516897) Added residual vector for state 2 (norm: 0.015562971132001275) Added residual vector for state 3 (norm: 0.015211018784392715) Iteration 5: State 1: E = -76.12027212269693 Hartree, ΔE = 1.5717924298996877e-5 (E) (R=3.04e-03) State 2: E = -75.85326166132782 Hartree, ΔE = 4.55642325185579e-5 (E) (R=5.50e-03) State 3: E = -75.82584731357633 Hartree, ΔE = 4.366093246233049e-5 (E) (R=5.48e-03) Added residual vector for state 1 (norm: 0.0030410568658445973) Added residual vector for state 2 (norm: 0.005501239251566093) Added residual vector for state 3 (norm: 0.005480451126601024) Iteration 6: State 1: E = -76.12027355450786 Hartree, ΔE = 1.4318109329281015e-6 (E) (R=7.51e-04) State 2: E = -75.85326666474742 Hartree, ΔE = 5.003419609295179e-6 (E) (R=1.52e-03) State 3: E = -75.82585235749174 Hartree, ΔE = 5.043915415114952e-6 (E) (R=1.55e-03) Added residual vector for state 1 (norm: 0.0007506758660332149) Added residual vector for state 2 (norm: 0.0015224390318020295) Added residual vector for state 3 (norm: 0.0015520056704207514) Iteration 7: State 1: E = -76.12027364823525 Hartree, ΔE = 9.372739029345212e-8 (E) (R=2.25e-04) State 2: E = -75.85326709141455 Hartree, ΔE = 4.2666712474215274e-7 (E) (R=4.83e-04) State 3: E = -75.8258528009353 Hartree, ΔE = 4.4344355032421845e-7 (E) (R=5.03e-04) Added residual vector for state 1 (norm: 0.00022460996201099958) Added residual vector for state 2 (norm: 0.0004826994466639437) Added residual vector for state 3 (norm: 0.0005033985895073718) Iteration 8: State 1: E = -76.12027365667625 Hartree, ΔE = 8.440995458158795e-9 (R=6.96e-05) State 2: E = -75.85326713129285 Hartree, ΔE = 3.987829444440649e-8 (E) (R=1.46e-04) State 3: E = -75.82585284358274 Hartree, ΔE = 4.2647446463206506e-8 (E) (R=1.48e-04) Added residual vector for state 1 (norm: 6.959486716995806e-5) Added residual vector for state 2 (norm: 0.0001456457491908728) Added residual vector for state 3 (norm: 0.0001483291645272344) Iteration 9: State 1: E = -76.12027365760989 Hartree, ΔE = 9.336318385066988e-10 (R=2.53e-05) State 2: E = -75.85326713518285 Hartree, ΔE = 3.889994104611105e-9 (R=4.75e-05) State 3: E = -75.82585284738849 Hartree, ΔE = 3.805759263286745e-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: 0.24443226186987158) Added residual vector for state 2 (norm: 0.2510922951757328) Added residual vector for state 3 (norm: 0.24940654899041884) Iteration 10: State 1: E = -76.12027365768843 Hartree, ΔE = 7.855405215195788e-11 (R=1.62e-05) State 2: E = -75.85326713551048 Hartree, ΔE = 3.276419136000186e-10 (R=2.19e-05) State 3: E = -75.82585284764714 Hartree, ΔE = 2.5864821395771287e-10 (R=2.35e-05) Added residual vector for state 1 (norm: 1.6190564006484124e-5) Added residual vector for state 2 (norm: 2.1945092271722595e-5) Added residual vector for state 3 (norm: 2.347411800227738e-5) Iteration 11: State 1: E = -76.12027365774236 Hartree, ΔE = 5.39195355031552e-11 (R=5.83e-06) State 2: E = -75.8532671356322 Hartree, ΔE = 1.2171597063570516e-10 (R=9.19e-06) State 3: E = -75.82585284777375 Hartree, ΔE = 1.2660095194405585e-10 (R=9.15e-06) Added residual vector for state 1 (norm: 5.829295648008793e-6) Added residual vector for state 2 (norm: 9.186924134372562e-6) Added residual vector for state 3 (norm: 9.153391432003474e-6) Iteration 12: State 1: E = -76.12027365774858 Hartree, ΔE = 6.224354365258478e-12 (R=1.58e-06) State 2: E = -75.85326713564756 Hartree, ΔE = 1.5361933947133366e-11 (R=3.02e-06) State 3: E = -75.82585284778922 Hartree, ΔE = 1.547206807117618e-11 (R=3.26e-06) Added residual vector for state 1 (norm: 1.5810718847939027e-6) Added residual vector for state 2 (norm: 3.0237103583580794e-6) Added residual vector for state 3 (norm: 3.2646018782999503e-6) Iteration 13: State 1: E = -76.12027365774897 Hartree, ΔE = 3.943512183468556e-13 ✓ State 2: E = -75.85326713564909 Hartree, ΔE = 1.5347723092418164e-12 ✓ State 3: E = -75.82585284779105 Hartree, ΔE = 1.836752971939859e-12 ✓ ✅ Multi-State Davidson converged for all 3 states in 0 iterations! Final State 1: E = -76.12027365774897 Hartree Final State 2: E = -75.85326713564909 Hartree Final State 3: E = -75.82585284779105 Hartree ================================================================================ FCI RESULTS ================================================================================ Ground state energy: -76.12027365774897 Hartree Electronic energy: -23.70507005323838 Hartree Computing 1-RDMs... 1-RDM trace: 8.000000000000089 (expected: 8) ✓ 1-RDM trace verified ================================================================================ Time for FCI: 27.57 FCI correlation energy: -0.140255569634 FCI total energy: -76.120273657749 Time for FCI: 27.57 ═══════════════════════════════════════════════════════════════ Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767959, -0.686086778499864, -0.5552650827547049, -0.49956172054110104] 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: -76.11655167568236 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 = -76.11655167568243 Hartree (R=1.44e-01) Residual norm: 0.14359099023409763 Iteration 2:E = -76.12001345303258 Hartree, ΔE = 0.0034617773501643967 (E) (R=3.63e-02) Residual norm: 0.03629437574700998 Iteration 3:E = -76.1202615769119 Hartree, ΔE = 0.0002481238793095031 (E) (R=8.32e-03) Residual norm: 0.008315648878756349 Iteration 4:E = -76.12027273091559 Hartree, ΔE = 1.1154003679791913e-5 (E) (R=2.07e-03) Residual norm: 0.0020731911247719877 Iteration 5:E = -76.12027355230998 Hartree, ΔE = 8.213944084900504e-7 (E) (R=6.84e-04) Residual norm: 0.0006840281911529502 Iteration 6:E = -76.12027364745921 Hartree, ΔE = 9.514921828213119e-8 (E) (R=2.13e-04) Residual norm: 0.0002133249528773439 Iteration 7:E = -76.12027365635498 Hartree, ΔE = 8.895781888895726e-9 (R=7.83e-05) Residual norm: 7.827460257326646e-5 Iteration 8:E = -76.12027365762563 Hartree, ΔE = 1.2706422580777144e-9 (R=2.58e-05) Residual norm: 2.575546988467747e-5 Iteration 9:E = -76.12027365773653 Hartree, ΔE = 1.1089440477007884e-10 (R=7.63e-06) 🔄 Subspace refreshed: 10 vectors → 3 vectors Refresh 1/15 completed, continuing with 3 vectors Residual norm: 0.07496195336318189 Iteration 10:E = -76.12027365774233 Hartree, ΔE = 5.8122395785176195e-12 (R=5.53e-06) Residual norm: 5.531874204454615e-6 Iteration 11:E = -76.12027365774856 Hartree, ΔE = 6.220801651579677e-12 (R=1.47e-06) Residual norm: 1.4740167063870191e-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: -23.705070053238394 Hartree Computing 1-RDMs... 1-RDM trace: 7.999999999999801 (expected: 8) ✓ 1-RDM trace verified Computing 2-RDM... Energy from 2-RDM: -76.12027365774836 Hartree FCI energy: -76.12027365774898 Hartree Difference: 6.252776074688882e-13 Hartree ✓ 2-RDM energy verified ================================================================================ Time for FCI: 10.13 FCI correlation energy: -0.140255569634 FCI total energy: -76.120273657749 Time for FCI: 10.13 ═══════════════════════════════════════════════════════════════ === 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 0.01 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: -75.79779187177574 ═══════════════════════════════════════════════════════════════ 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: -75.79779187177574 ═══════════════════════════════════════════════════════════════ Number of orbitals: 12 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Occupied α orbital energies: [-1.0171217094534748, -0.3432582545057475, -0.2566018616173583, -0.1731147150663937, 0.1702276458176027] Occupied β orbital energies: [-0.9681776462987155, -0.3348586777694006, -0.22077775652443268, -0.1569924109684988] 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 = -75.87157125125931 Hartree (R=4.95e-01) Residual norm: 0.4947880010703127 Iteration 2:E = -75.93680337116551 Hartree, ΔE = 0.0652321199061916 (E) (R=1.41e-01) Residual norm: 0.14118876160039037 Iteration 3:E = -75.9407045174859 Hartree, ΔE = 0.0039011463203877383 (E) (R=3.85e-02) Residual norm: 0.03851424898675144 Iteration 4:E = -75.94098510386337 Hartree, ΔE = 0.0002805863774675288 (E) (R=1.02e-02) Residual norm: 0.010215975660719129 Iteration 5:E = -75.94100467476669 Hartree, ΔE = 1.9570903322829736e-5 (E) (R=3.41e-03) Residual norm: 0.0034091610157896786 Iteration 6:E = -75.94100668215201 Hartree, ΔE = 2.0073853228552707e-6 (E) (R=9.23e-04) Residual norm: 0.0009234561803927192 Iteration 7:E = -75.94100684932063 Hartree, ΔE = 1.6716862560883783e-7 (E) (R=2.88e-04) Residual norm: 0.0002881637663919828 Iteration 8:E = -75.94100686540715 Hartree, ΔE = 1.6086513454638407e-8 (E) (R=9.64e-05) Residual norm: 9.637874482198541e-5 Iteration 9:E = -75.9410068672965 Hartree, ΔE = 1.8893508979545004e-9 (R=3.18e-05) 🔄 Subspace refreshed: 10 vectors → 3 vectors Refresh 1/15 completed, continuing with 3 vectors Residual norm: 0.32408533726266503 Iteration 10:E = -75.94100686741021 Hartree, ΔE = 1.1371881214472523e-10 (R=2.15e-05) Residual norm: 2.1462374836539197e-5 Iteration 11:E = -75.9410068675068 Hartree, ΔE = 9.658052135819162e-11 (R=7.26e-06) Residual norm: 7.2623876861925e-6 Iteration 12:E = -75.94100686751828 Hartree, ΔE = 1.148592332356202e-11 (R=2.05e-06) Residual norm: 2.0517801346839216e-6 Iteration 13:E = -75.94100686751902 Hartree, ΔE = 7.354117315117037e-13 ✓ ✅ Single-State Davidson converged in 0 iterations! ================================================================================ FCI RESULTS ================================================================================ Ground state energy: -75.94100686751902 Hartree Electronic energy: -23.525869268181523 Hartree Computing 1-RDMs... 1-RDM trace: 8.999999999999964 (expected: 9) ✓ 1-RDM trace verified ================================================================================ Time for FCI: 31.39 FCI correlation energy: -0.143214995743 FCI total energy: -75.941006867519 Time for FCI: 31.39 ═══════════════════════════════════════════════════════════════ FCI Energy (H2O anion, UHF): -75.94100686751902 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 0.02 DF-UHF energy: -75.5825170205553 ═══════════════════════════════════════════════════════════════ 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: -75.58251702055534 ═══════════════════════════════════════════════════════════════ Number of orbitals: 12 Occupied α orbitals:[1, 2, 3, 4] Occupied β orbitals:[1, 2, 3] Occupied α orbital energies: [-1.9050601560162268, -1.1958977894278555, -1.1229603427201587, -1.0802544983402864] Occupied β orbital energies: [-1.7419970644042388, -1.1519104324604663, -1.0184391807433424] 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 = -75.65251384684439 Hartree (R=3.72e-01) Residual norm: 0.37248343249551574 Iteration 2:E = -75.6871680751165 Hartree, ΔE = 0.03465422827211029 (E) (R=8.50e-02) Residual norm: 0.08495646010556297 Iteration 3:E = -75.6885502775165 Hartree, ΔE = 0.0013822023999985333 (E) (R=2.04e-02) Residual norm: 0.020402024707592826 Iteration 4:E = -75.68862619921688 Hartree, ΔE = 7.592170038606127e-5 (E) (R=5.46e-03) Residual norm: 0.005462898875219105 Iteration 5:E = -75.68863144924009 Hartree, ΔE = 5.2500232108343425e-6 (E) (R=1.58e-03) Residual norm: 0.0015761662567521251 Iteration 6:E = -75.68863191737066 Hartree, ΔE = 4.6813055121219804e-7 (E) (R=4.79e-04) Residual norm: 0.0004792254116712649 Iteration 7:E = -75.68863195802841 Hartree, ΔE = 4.065775982553532e-8 (E) (R=1.43e-04) Residual norm: 0.00014260161343751247 Iteration 8:E = -75.68863196152529 Hartree, ΔE = 3.49688633605183e-9 (R=4.15e-05) Residual norm: 4.153102975903577e-5 Iteration 9:E = -75.68863196180895 Hartree, ΔE = 2.836593182564684e-10 (R=1.12e-05) 🔄 Subspace refreshed: 10 vectors → 3 vectors Refresh 1/15 completed, continuing with 3 vectors Residual norm: 0.2859477108637078 Iteration 10:E = -75.68863196182377 Hartree, ΔE = 1.482547418163449e-11 (R=6.86e-06) Residual norm: 6.862154806795407e-6 Iteration 11:E = -75.68863196183213 Hartree, ΔE = 8.345324431502377e-12 (R=1.70e-06) Residual norm: 1.6997207381742485e-6 Iteration 12:E = -75.68863196183266 Hartree, ΔE = 5.293543381412746e-13 ✓ ✅ Single-State Davidson converged in 0 iterations! ================================================================================ FCI RESULTS ================================================================================ Ground state energy: -75.68863196183266 Hartree Electronic energy: -23.273393177141394 Hartree Computing 1-RDMs... 1-RDM trace: 7.00000000000006 (expected: 7) ✓ 1-RDM trace verified ================================================================================ Time for FCI: 9.40 FCI correlation energy: -0.106114941277 FCI total energy: -75.688631961833 Time for FCI: 9.40 ═══════════════════════════════════════════════════════════════ FCI Energy (H2O cation, UHF): -75.68863196183266 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 0.01 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 0.02 8 -75.74157995 -0.00000018 3.56e-08 0.02 9 -75.74157996 -0.00000002 1.03e-09 0.02 10 -75.74157997 -0.00000000 2.74e-11 0.03 DF-UHF energy: -75.74157996506106 ═══════════════════════════════════════════════════════════════ 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: [-1.5631640259809374, -0.8338403027053193, -0.7729705526815148, -0.7576029439664737, -0.16809816811867354] Occupied β orbital energies: [-1.3554010176984381, -0.7798324228290962, -0.6701489991966855] 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 = -75.79454329931346 Hartree (R=4.58e-01) Residual norm: 0.4582182261239352 Iteration 2:E = -75.85019488131901 Hartree, ΔE = 0.05565158200556297 (E) (R=1.19e-01) Residual norm: 0.11923670843083593 Iteration 3:E = -75.85312985167674 Hartree, ΔE = 0.0029349703577281616 (E) (R=2.76e-02) Residual norm: 0.02755547236437179 Iteration 4:E = -75.85327388544485 Hartree, ΔE = 0.00014403376810534496 (E) (R=7.19e-03) Residual norm: 0.007191024158218191 Iteration 5:E = -75.85328298446042 Hartree, ΔE = 9.099015567670676e-6 (E) (R=1.88e-03) Residual norm: 0.0018763868246468073 Iteration 6:E = -75.85328359365948 Hartree, ΔE = 6.091990734091723e-7 (E) (R=5.26e-04) Residual norm: 0.0005260454999599755 Iteration 7:E = -75.8532836437493 Hartree, ΔE = 5.008979897525023e-8 (E) (R=1.40e-04) Residual norm: 0.00014008988575394058 Iteration 8:E = -75.85328364755334 Hartree, ΔE = 3.804050408007242e-9 (R=4.03e-05) Residual norm: 4.032615777613077e-5 Iteration 9:E = -75.85328364784985 Hartree, ΔE = 2.965094836326898e-10 (R=1.12e-05) 🔄 Subspace refreshed: 10 vectors → 3 vectors Refresh 1/15 completed, continuing with 3 vectors Residual norm: 0.327422667573689 Iteration 10:E = -75.85328364786197 Hartree, ΔE = 1.2121859072067309e-11 (R=7.83e-06) Residual norm: 7.829754215713166e-6 Iteration 11:E = -75.85328364787321 Hartree, ΔE = 1.1237233366045984e-11 (R=2.15e-06) Residual norm: 2.1468862761004136e-6 Iteration 12:E = -75.85328364787412 Hartree, ΔE = 9.130474154517287e-13 ✓ ✅ Single-State Davidson converged in 0 iterations! ================================================================================ FCI RESULTS ================================================================================ Ground state energy: -75.85328364787412 Hartree Electronic energy: -23.438110303466125 Hartree Computing 1-RDMs... 1-RDM trace: 7.999999999999852 (expected: 8) ✓ 1-RDM trace verified ================================================================================ Time for FCI: 14.17 FCI correlation energy: -0.111703682813 FCI total energy: -75.853283647874 Time for FCI: 14.18 ═══════════════════════════════════════════════════════════════ FCI Energy (H2O triplet, UHF): -75.85328364787412 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: -75.79779187177574 ═══════════════════════════════════════════════════════════════ 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: -75.79779187177574 ═══════════════════════════════════════════════════════════════ Number of orbitals: 12 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Occupied α orbital energies: [-1.0171217094534748, -0.3432582545057475, -0.2566018616173583, -0.1731147150663937, 0.1702276458176027] Occupied β orbital energies: [-0.9681776462987155, -0.3348586777694006, -0.22077775652443268, -0.1569924109684988] 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 = -75.47981471797586 Hartree Supplemental guess 4: H_diag = -75.46854896196197 Hartree Iteration 1: State 1: E = -75.87157125125931 Hartree (R=4.95e-01) State 2: E = -75.7592311078358 Hartree (R=5.64e-01) Added residual vector for state 1 (norm: 0.4947880010703127) Added residual vector for state 2 (norm: 0.5642393825529125) Iteration 2: State 1: E = -75.93680337116551 Hartree, ΔE = 0.06523211990619515 (E) (R=1.41e-01) State 2: E = -75.84439868782465 Hartree, ΔE = 0.08516757998884827 (E) (R=1.79e-01) Added residual vector for state 1 (norm: 0.14118876160039046) Added residual vector for state 2 (norm: 0.1787141436834978) Iteration 3: State 1: E = -75.9407045174859 Hartree, ΔE = 0.0039011463203841856 (E) (R=3.85e-02) State 2: E = -75.8508784203674 Hartree, ΔE = 0.006479732542743477 (E) (R=4.82e-02) Added residual vector for state 1 (norm: 0.03851424898675138) Added residual vector for state 2 (norm: 0.04820061084795804) Iteration 4: State 1: E = -75.94098510386337 Hartree, ΔE = 0.0002805863774710815 (E) (R=1.02e-02) State 2: E = -75.85134879408696 Hartree, ΔE = 0.0004703737195654867 (E) (R=1.28e-02) Added residual vector for state 1 (norm: 0.010215975660719141) Added residual vector for state 2 (norm: 0.012792434698226069) Iteration 5: State 1: E = -75.9410046747667 Hartree, ΔE = 1.9570903329935163e-5 (E) (R=3.41e-03) State 2: E = -75.85138387477392 Hartree, ΔE = 3.508068696689293e-5 (E) (R=4.83e-03) Added residual vector for state 1 (norm: 0.003409161015789205) Added residual vector for state 2 (norm: 0.0048261061159620925) Iteration 6: State 1: E = -75.94100668215201 Hartree, ΔE = 2.0073853157498434e-6 (E) (R=9.23e-04) State 2: E = -75.85138839767919 Hartree, ΔE = 4.52290527164223e-6 (E) (R=1.66e-03) Added residual vector for state 1 (norm: 0.0009234561803927751) Added residual vector for state 2 (norm: 0.001659374061552641) Iteration 7: State 1: E = -75.94100684932063 Hartree, ΔE = 1.6716862205612415e-7 (E) (R=2.88e-04) State 2: E = -75.85138899524857 Hartree, ΔE = 5.975693753157429e-7 (E) (R=6.35e-04) Added residual vector for state 1 (norm: 0.0002881637663920847) Added residual vector for state 2 (norm: 0.0006350478183145379) Iteration 8: State 1: E = -75.94100686540716 Hartree, ΔE = 1.6086527665493122e-8 (E) (R=9.64e-05) State 2: E = -75.85138907143174 Hartree, ΔE = 7.618317710011979e-8 (E) (R=2.11e-04) Added residual vector for state 1 (norm: 9.637874482252292e-5) Added residual vector for state 2 (norm: 0.0002107176447490235) Iteration 9: State 1: E = -75.94100686729651 Hartree, ΔE = 1.889343792527143e-9 (R=3.18e-05) State 2: E = -75.8513890797764 Hartree, ΔE = 8.344660074044441e-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: 0.11231879176424338) Added residual vector for state 2 (norm: 0.16699642623250202) Iteration 10: State 1: E = -75.94100686743873 Hartree, ΔE = 1.4222223398974165e-10 (R=1.76e-05) State 2: E = -75.8513890801044 Hartree, ΔE = 3.2799718496789865e-10 (R=4.92e-05) Added residual vector for state 1 (norm: 1.760548055519624e-5) Added residual vector for state 2 (norm: 4.922058183051559e-5) Iteration 11: State 1: E = -75.94100686750981 Hartree, ΔE = 7.108980071279802e-11 (R=6.51e-06) State 2: E = -75.85138908065377 Hartree, ΔE = 5.493738797213155e-10 (R=2.13e-05) Added residual vector for state 1 (norm: 6.50500675814265e-6) Added residual vector for state 2 (norm: 2.1290664684882263e-5) Iteration 12: State 1: E = -75.94100686751835 Hartree, ΔE = 8.544276397515205e-12 (R=2.00e-06) State 2: E = -75.85138908078156 Hartree, ΔE = 1.2779111102645402e-10 (R=8.07e-06) Added residual vector for state 1 (norm: 2.0021758385922623e-6) Added residual vector for state 2 (norm: 8.07195007865662e-6) Iteration 13: State 1: E = -75.94100686751905 Hartree, ΔE = 6.892264536872972e-13 ✓ State 2: E = -75.85138908079327 Hartree, ΔE = 1.170619157164765e-11 (R=2.46e-06) Added residual vector for state 2 (norm: 2.4562102077719144e-6) Iteration 14: State 1: E = -75.94100686751906 Hartree, ΔE = 7.105427357601002e-15 ✓ State 2: E = -75.85138908079469 Hartree, ΔE = 1.4104273304837989e-12 ✓ ✅ Multi-State Davidson converged for all 2 states in 0 iterations! Final State 1: E = -75.94100686751906 Hartree Final State 2: E = -75.85138908079469 Hartree ================================================================================ FCI RESULTS ================================================================================ Ground state energy: -75.94100686751906 Hartree Electronic energy: -23.525869268181566 Hartree Computing 1-RDMs... 1-RDM trace: 9.00000000000013 (expected: 9) ✓ 1-RDM trace verified ================================================================================ Time for FCI: 65.60 FCI correlation energy: -0.143214995743 FCI total energy: -75.941006867519 Time for FCI: 65.60 ═══════════════════════════════════════════════════════════════ FCI Multi-root energies (UHF): -75.94100686751906 === Full CI UHF Tests Passed === Test Summary: | Pass Total Time FCI | 12 12 6m41.4s Full CI - RHF Systems | 6 6 4m28.0s Full CI - UHF Systems | 6 6 2m12.9s === 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 0.01 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: -75.98001808811496 ═══════════════════════════════════════════════════════════════ 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: -75.980018088115 ═══════════════════════════════════════════════════════════════ Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767959, -0.686086778499864, -0.5552650827547049, -0.49956172054110104] 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|: 0.19752314593679954 Initialization (HF Reference) Starting from HF reference determinant HF reference energy: -75.980018088115 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1 determinants Energy: -75.980018088115 Hartree ΔE: 75.980018088115 Generated 384 candidate determinants |T₂|²(PT2) = 0.0730272434607607 PT2 correction: -0.17584745061079726 ± 0.0 Hartree Selected 374 new determinants CIPHI Iteration 2: Current space size: 375 determinants Energy: -76.11201892533767 Hartree ΔE: 0.13200083722266243 Generated 12312 candidate determinants |T₂|²(PT2) = 0.002332250236962628 PT2 correction: -0.008929854050457082 ± 0.0 Hartree Selected 2540 new determinants CIPHI Iteration 3: Current space size: 2915 determinants Energy: -76.11940513585165 Hartree ΔE: 0.007386210513985247 Generated 18754 candidate determinants |T₂|²(PT2) = 0.0001539052858750688 PT2 correction: -0.00257739882155391 ± -0.0017322809926903528 Hartree Selected 202 new determinants CIPHI Iteration 4: Current space size: 3117 determinants Energy: -76.11949230035562 Hartree ΔE: 8.716450396661912e-5 Generated 1873 candidate determinants |T₂|²(PT2) = 2.4056525385123327e-5 PT2 correction: -0.14056944434820615 ± -0.14044042779356952 Hartree Selected 16 new determinants CIPHI Iteration 5: Current space size: 3133 determinants Energy: -76.11949825503089 Hartree ΔE: 5.954675273756038e-6 Generated 178 candidate determinants |T₂|²(PT2) = 2.1709070883636725e-6 PT2 correction: -0.16762626232889904 ± -0.16761398176313755 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 6: Current space size: 3133 determinants Energy: -76.11949825505324 Hartree ΔE: 2.2353674467012752e-11 ✓ Converged! max(ΔE) = 2.2353674467012752e-11 < 1.0e-6 Final diagonalization with 3133 determinants... ====================================================================== CIPHI Complete! Electronic energy: -23.704294650542657 Hartree Nuclear repulsion: -52.41520360451059 Hartree Total energy: -76.11949825505324 Hartree Final space size: 3133 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.704294650542657] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 3133 determinants State 1: Generated 38610 candidate determinants |T₂|²(PT2) = 0.00012957609390297115 PT2 correction: -0.0007487369635464818 ± -8.593895092085268e-9 Ha Total energy (VAR+PT2): -23.705043387506205 ± -8.593895092085268e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11949825505324 Ha PT2 correction: -0.0007487369635464818 ± -8.593895092085268e-9 Ha Total (VAR+PT2): -76.12024699201679 ± -8.593895092085268e-9 Ha Time for CIPHI: 1.02 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: 1.02 ═══════════════════════════════════════════════════════════════ CIPHI Energy (H2O, RHF): -76.11949825505324 Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767959, -0.686086778499864, -0.5552650827547049, -0.49956172054110104] 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|: 0.19752314593679954 Initialization (HF Reference) Starting from HF reference determinant HF reference energy: -75.980018088115 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1 determinants Energy: -75.980018088115 Hartree ΔE: 75.980018088115 Generated 384 candidate determinants |T₂|²(PT2) = 0.0730272434607607 PT2 correction: -0.17584745061079726 ± 0.0 Hartree Selected 384 new determinants CIPHI Iteration 2: Current space size: 385 determinants Energy: -76.11208300155117 Hartree ΔE: 0.13206491343616733 Generated 13028 candidate determinants |T₂|²(PT2) = 0.0023097960286743123 PT2 correction: -0.008871475732293098 ± 0.0 Hartree Selected 11542 new determinants CIPHI Iteration 3: Current space size: 11927 determinants Energy: -76.12007167564693 Hartree ΔE: 0.00798867409575621 Generated 39628 candidate determinants |T₂|²(PT2) = 2.8228517914136218e-5 PT2 correction: -0.0019042117032690264 ± -0.0016958214672426475 Hartree Selected 11825 new determinants CIPHI Iteration 4: Current space size: 23752 determinants Energy: -76.12026851701012 Hartree ΔE: 0.00019684136319142453 Generated 27709 candidate determinants |T₂|²(PT2) = 5.693771101378434e-7 PT2 correction: -0.02958850051913734 ± -0.029583794001749913 Hartree Selected 894 new determinants CIPHI Iteration 5: Current space size: 24646 determinants Energy: -76.12027010880837 Hartree ΔE: 1.5917982523205865e-6 Generated 5918 candidate determinants |T₂|²(PT2) = 1.3097130673024488e-7 PT2 correction: -0.16684144397347073 ± -0.16684031728874538 Hartree Selected 52 new determinants CIPHI Iteration 6: Current space size: 24698 determinants Energy: -76.12027015795363 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) = 4.0830076621852116e-7 PT2 correction: -3.245310986318434e-6 ± 0.0 Hartree Selected 4 new determinants CIPHI Iteration 7: Current space size: 24702 determinants Energy: -76.12027016149378 Hartree ΔE: 3.5401512832322624e-9 ✓ Converged! max(ΔE) = 3.5401512832322624e-9 < 1.0e-6 Final diagonalization with 24702 determinants... ====================================================================== CIPHI Complete! Electronic energy: -23.705066556983198 Hartree Nuclear repulsion: -52.41520360451059 Hartree Total energy: -76.12027016149378 Hartree Final space size: 24702 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.705066556983198] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 24702 determinants State 1: Generated 24971 candidate determinants |T₂|²(PT2) = 3.9607007885768935e-7 PT2 correction: -3.1687975131855843e-6 ± -4.310864571902225e-8 Ha Total energy (VAR+PT2): -23.70506972578071 ± -4.310864571902225e-8 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.12027016149378 Ha PT2 correction: -3.1687975131855843e-6 ± -4.310864571902225e-8 Ha Total (VAR+PT2): -76.1202733302913 ± -4.310864571902225e-8 Ha Time for CIPHI: 8.45 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: 8.45 ═══════════════════════════════════════════════════════════════ CIPHI Energy (tight selection, ε=1e-5): -76.12027016149378 Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767959, -0.686086778499864, -0.5552650827547049, -0.49956172054110104] 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|: 0.19752314593679954 Initialization (HF Reference) Starting from HF reference determinant HF reference energy: -75.980018088115 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1 determinants Energy: -75.980018088115 Hartree ΔE: 75.980018088115 Generated 380 candidate determinants |T₂|²(PT2) = 0.07302723925678567 PT2 correction: -0.17584744173038022 ± 0.0 Hartree Selected 332 new determinants CIPHI Iteration 2: Current space size: 333 determinants Energy: -76.11182738029545 Hartree ΔE: 0.13180929218044923 Generated 10534 candidate determinants |T₂|²(PT2) = 0.002430228813794146 PT2 correction: -0.009055300829784473 ± 0.0 Hartree Selected 398 new determinants CIPHI Iteration 3: Current space size: 731 determinants Energy: -76.11625154706776 Hartree ΔE: 0.004424166772309945 Generated 5235 candidate determinants |T₂|²(PT2) = 0.0006109734763216847 PT2 correction: -0.007850737393426732 ± -0.00485524840924109 Hartree Selected 62 new determinants CIPHI Iteration 4: Current space size: 793 determinants Energy: -76.11651695332814 Hartree ΔE: 0.0002654062603824059 Generated 748 candidate determinants |T₂|²(PT2) = 0.00010221855745501187 PT2 correction: -0.15430120624713767 ± -0.15380506028187954 Hartree Selected 7 new determinants CIPHI Iteration 5: Current space size: 800 determinants Energy: -76.11655167568236 Hartree ΔE: 3.472235421497771e-5 Generated 112 candidate determinants |T₂|²(PT2) = 1.7229145881793642e-5 PT2 correction: -0.16590781372600308 ± -0.1658172887168062 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 6: Current space size: 800 determinants Energy: -76.11655167568236 Hartree ΔE: 0.0 ✓ Converged! max(ΔE) = 0.0 < 1.0e-6 Final diagonalization with 800 determinants... ====================================================================== CIPHI Complete! Electronic energy: -23.701348071171772 Hartree Nuclear repulsion: -52.41520360451059 Hartree Total energy: -76.11655167568236 Hartree Final space size: 800 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.701348071171772] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 800 determinants State 1: Generated 27997 candidate determinants |T₂|²(PT2) = 0.0007267456574824728 PT2 correction: -0.0037771602001158257 ± -1.93991410707374e-9 Ha Total energy (VAR+PT2): -23.705125231371888 ± -1.93991410707374e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11655167568236 Ha PT2 correction: -0.0037771602001158257 ± -1.93991410707374e-9 Ha Total (VAR+PT2): -76.12032883588248 ± -1.93991410707374e-9 Ha Time for CIPHI: 0.64 CIPHI correlation energy: -0.136533587567 CIPHI total energy: -76.116551675682 CIPHI corrected correlation energy: -0.140310747767 CIPHI corrected total energy: -76.120328835882 Time for CIPHI: 0.65 ═══════════════════════════════════════════════════════════════ CIPHI Energy (loose selection, ε=1e-3): -76.11655167568236 Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767959, -0.686086778499864, -0.5552650827547049, -0.49956172054110104] 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|: 0.19752314593679954 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: -76.08443736942577 Hartree (electronic: -23.669233764915184) State 2: -75.77445958882662 Hartree (electronic: -23.359255984316032) State 3: -75.74759911971428 Hartree (electronic: -23.33239551520369) Small-space initial guess: Space size: 1000 determinants Initial energies (3 states): State 1: -76.08443736942577 Hartree State 2: -75.77445958882662 Hartree State 3: -75.74759911971428 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1000 determinants Energies (3 states): State 1: -76.08443736942579 Hartree State 2: -75.77445958882663 Hartree State 3: -75.74759911799615 Hartree ΔE (max): 76.08443736942579 State 1: 76.08443736942579 State 2: 75.77445958882663 State 3: 75.74759911799615 Generated 11718 candidate determinants |T₂|²(PT2) = 0.009652244124489536 Generated 11404 candidate determinants |T₂|²(PT2) = 0.02538526907946828 Generated 11186 candidate determinants |T₂|²(PT2) = 0.025723723367917072 PT2 corrections: State 1: -0.03707098490515464 ± 0.0 Hartree State 2: -0.07840684081407424 ± 0.0 Hartree State 3: -0.07847964206965083 ± 0.0 Hartree Selected 3091 new determinants CIPHI Iteration 2: Current space size: 4091 determinants Energies (3 states): State 1: -76.11786907274029 Hartree State 2: -75.84985581427738 Hartree State 3: -75.82245170840297 Hartree ΔE (max): 0.07539622545074565 State 1: 0.03343170331450551 State 2: 0.07539622545074565 State 3: 0.07485259040682024 Generated 14939 candidate determinants |T₂|²(PT2) = 0.00046223786166166574 Generated 22800 candidate determinants |T₂|²(PT2) = 0.0005883136613308352 Generated 22680 candidate determinants |T₂|²(PT2) = 0.0006008870976934083 PT2 corrections: State 1: -0.0026228968116716093 ± -3.666913165770274e-5 Hartree State 2: -0.0030690014686015994 ± -2.4182324687059766e-6 Hartree State 3: -0.00310453085390779 ± -1.8984886959797593e-6 Hartree Selected 1024 new determinants CIPHI Iteration 3: Current space size: 5115 determinants Energies (3 states): State 1: -76.11872513816303 Hartree State 2: -75.85109060294639 Hartree State 3: -75.82371296269096 Hartree ΔE (max): 0.001261254287996394 State 1: 0.0008560654227380837 State 2: 0.00123478866900939 State 3: 0.001261254287996394 Generated 4483 candidate determinants |T₂|²(PT2) = 0.00014552141252029623 Generated 7392 candidate determinants |T₂|²(PT2) = 0.0001960245057430285 Generated 7616 candidate determinants |T₂|²(PT2) = 0.00020705138413356164 PT2 corrections: State 1: -0.06392103091006443 ± -0.06310312068541307 Hartree State 2: -0.12022078445115722 ± -0.11912021820945848 Hartree State 3: -0.11723800875899844 ± -0.11609526459815625 Hartree Selected 96 new determinants CIPHI Iteration 4: Current space size: 5211 determinants Energies (3 states): State 1: -76.11876181573628 Hartree State 2: -75.85115450227883 Hartree State 3: -75.82377886662019 Hartree ΔE (max): 6.590392922589672e-5 State 1: 3.667757324876675e-5 State 2: 6.38993324457715e-5 State 3: 6.590392922589672e-5 Generated 318 candidate determinants |T₂|²(PT2) = 1.2609115589047766e-5 Generated 748 candidate determinants |T₂|²(PT2) = 2.2271998490311256e-5 Generated 758 candidate determinants |T₂|²(PT2) = 1.927616637159596e-5 PT2 corrections: State 1: -0.16627922588685798 ± -0.16621247352938126 Hartree State 2: -0.23718266049269734 ± -0.23705940893466473 Hartree State 3: -0.24358160971604026 ± -0.24347290572101316 Hartree Selected 6 new determinants CIPHI Iteration 5: Current space size: 5217 determinants Energies (3 states): State 1: -76.11876589520001 Hartree State 2: -75.85115733454074 Hartree State 3: -75.82378183683272 Hartree ΔE (max): 4.079463735706668e-6 State 1: 4.079463735706668e-6 State 2: 2.8322619129994564e-6 State 3: 2.970212534592065e-6 Generated 38 candidate determinants |T₂|²(PT2) = 1.631402856465188e-6 Generated 28 candidate determinants |T₂|²(PT2) = 4.4086044793110216e-7 Generated 28 candidate determinants |T₂|²(PT2) = 5.114486555799946e-7 PT2 corrections: State 1: -0.16771877429410442 ± -0.16771033394577017 Hartree State 2: -0.2434988649181126 ± -0.24349642703942284 Hartree State 3: -0.24862639331829683 ± -0.24862359580857923 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 6: Current space size: 5217 determinants Energies (3 states): State 1: -76.11876589520226 Hartree State 2: -75.85115733454504 Hartree State 3: -75.82378183683593 Hartree ΔE (max): 4.291678123991005e-12 State 1: 2.2453150450019166e-12 State 2: 4.291678123991005e-12 State 3: 3.211653165635653e-12 ✓ Converged! max(ΔE) = 4.291678123991005e-12 < 1.0e-6 Final diagonalization with 5217 determinants... ====================================================================== CIPHI Complete! Electronic energies (3 states): State 1: -23.70356229069167 Hartree State 2: -23.43595373003445 Hartree State 3: -23.408578232325354 Hartree Nuclear repulsion: -52.41520360451059 Hartree Total energies: State 1: -76.11876589520226 Hartree State 2: -75.85115733454504 Hartree State 3: -75.82378183683593 Hartree Final space size: 5217 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.70356229069167, -23.43595373003445, -23.408578232325354] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 5217 determinants State 1: Generated 35798 candidate determinants |T₂|²(PT2) = 0.0002668624761113356 PT2 correction: -0.001472312236925124 ± -4.979685255127934e-9 Ha Total energy (VAR+PT2): -23.705034602928595 ± -4.979685255127934e-9 Ha ====================================================================== State 2: Generated 41536 candidate determinants |T₂|²(PT2) = 0.00036124391577178287 PT2 correction: -0.0019981527084423495 ± -3.804907644199323e-9 Ha Total energy (VAR+PT2): -23.43795188274289 ± -3.804907644199323e-9 Ha ====================================================================== State 3: Generated 41562 candidate determinants |T₂|²(PT2) = 0.00035735472938772247 PT2 correction: -0.0019687862344383166 ± -3.7410481831820374e-9 Ha Total energy (VAR+PT2): -23.410547018559793 ± -3.7410481831820374e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11876589520226 Ha PT2 correction: -0.001472312236925124 ± -4.979685255127934e-9 Ha Total (VAR+PT2): -76.12023820743919 ± -4.979685255127934e-9 Ha Final Energies (Excited States): State 2: -75.85315548725347 ± -3.804907644199323e-9 Ha State 3: -75.82575062307038 ± -3.7410481831820374e-9 Ha Time for CIPHI: 2.40 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: 2.40 ═══════════════════════════════════════════════════════════════ CIPHI Multi-root energies: -76.11876589520226, 0.26760856065722294, 0.2949840583663246 === 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: -75.79779187177574 ═══════════════════════════════════════════════════════════════ 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: -75.79779187177574 ═══════════════════════════════════════════════════════════════ Number of orbitals: 12 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Occupied α orbital energies: [-1.0171217094534748, -0.3432582545057475, -0.2566018616173583, -0.1731147150663937, 0.1702276458176027] Occupied β orbital energies: [-0.9681776462987155, -0.3348586777694006, -0.22077775652443268, -0.1569924109684988] 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|: 0.17047930798243907 Initialization (HF Reference) Starting from HF reference determinant HF reference energy: -75.79779187177576 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1 determinants Energy: -75.79779187177576 Hartree ΔE: 75.79779187177576 Generated 429 candidate determinants |T₂|²(PT2) = 0.08188070670746582 PT2 correction: -0.18299471315276955 ± 0.0 Hartree Selected 425 new determinants CIPHI Iteration 2: Current space size: 426 determinants Energy: -75.9319766780711 Hartree ΔE: 0.13418480629533747 Generated 16126 candidate determinants |T₂|²(PT2) = 0.002678880422598139 PT2 correction: -0.009806713683832884 ± 0.0 Hartree Selected 7176 new determinants CIPHI Iteration 3: Current space size: 7602 determinants Energy: -75.94064540983436 Hartree ΔE: 0.008668731763265214 Generated 44093 candidate determinants |T₂|²(PT2) = 5.957113993692542e-5 PT2 correction: -0.0019820261662744565 ± -0.0016207024572309238 Hartree Selected 1270 new determinants CIPHI Iteration 4: Current space size: 8872 determinants Energy: -75.94078636651554 Hartree ΔE: 0.00014095668117874993 Generated 11846 candidate determinants |T₂|²(PT2) = 1.612305933877794e-5 PT2 correction: -0.07757990704930112 ± -0.07747580699882649 Hartree Selected 65 new determinants CIPHI Iteration 5: Current space size: 8937 determinants Energy: -75.94079045336868 Hartree ΔE: 4.0868531385740425e-6 Generated 668 candidate determinants |T₂|²(PT2) = 1.096464851362417e-6 PT2 correction: -0.16941680131470205 ± -0.1694093253330538 Hartree Selected 2 new determinants CIPHI Iteration 6: Current space size: 8939 determinants Energy: -75.94079060668169 Hartree ΔE: 1.5331301028709277e-7 ✓ Converged! max(ΔE) = 1.5331301028709277e-7 < 1.0e-6 Refresh perturbative selection: Remaining steps: 1 Generated 44946 candidate determinants |T₂|²(PT2) = 3.399368757170408e-5 PT2 correction: -0.0002128881638445131 ± 0.0 Hartree Selected 7 new determinants CIPHI Iteration 7: Current space size: 8946 determinants Energy: -75.94079094266623 Hartree ΔE: 3.359845379691251e-7 ✓ Converged! max(ΔE) = 3.359845379691251e-7 < 1.0e-6 Final diagonalization with 8946 determinants... ====================================================================== CIPHI Complete! Electronic energy: -23.52565334332873 Hartree Nuclear repulsion: -52.4151375993375 Hartree Total energy: -75.94079094266623 Hartree Final space size: 8946 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.52565334332873] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 8946 determinants State 1: Generated 60129 candidate determinants |T₂|²(PT2) = 3.4636575411838035e-5 PT2 correction: -0.00021891749178743958 ± -3.895517435455905e-8 Ha Total energy (VAR+PT2): -23.525872260820517 ± -3.895517435455905e-8 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -75.94079094266623 Ha PT2 correction: -0.00021891749178743958 ± -3.895517435455905e-8 Ha Total (VAR+PT2): -75.94100986015802 ± -3.895517435455905e-8 Ha Time for CIPHI: 2.80 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: 2.81 ═══════════════════════════════════════════════════════════════ CIPHI Energy (H2O anion, UHF): -75.94079094266623 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: -75.5825170205553 ═══════════════════════════════════════════════════════════════ 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: -75.58251702055534 ═══════════════════════════════════════════════════════════════ Number of orbitals: 12 Occupied α orbitals:[1, 2, 3, 4] Occupied β orbitals:[1, 2, 3] Occupied α orbital energies: [-1.9050601560162268, -1.1958977894278555, -1.1229603427201587, -1.0802544983402864] Occupied β orbital energies: [-1.7419970644042388, -1.1519104324604663, -1.0184391807433424] 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|: 0.16557806925981955 Initialization (HF Reference) Starting from HF reference determinant HF reference energy: -75.58251702055534 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1 determinants Energy: -75.58251702055534 Hartree ΔE: 75.58251702055534 Generated 342 candidate determinants |T₂|²(PT2) = 0.044921537745123405 PT2 correction: -0.11980065451957483 ± 0.0 Hartree Selected 333 new determinants CIPHI Iteration 2: Current space size: 334 determinants Energy: -75.68376397809351 Hartree ΔE: 0.10124695753816582 Generated 8432 candidate determinants |T₂|²(PT2) = 0.0015982307648427154 PT2 correction: -0.0049366821135608556 ± 0.0 Hartree Selected 1672 new determinants CIPHI Iteration 3: Current space size: 2006 determinants Energy: -75.68792876515737 Hartree ΔE: 0.004164787063857034 Generated 11216 candidate determinants |T₂|²(PT2) = 0.00011838231570389421 PT2 correction: -0.0017226605026889545 ± -0.0010521196547302806 Hartree Selected 185 new determinants CIPHI Iteration 4: Current space size: 2191 determinants Energy: -75.68803944992926 Hartree ΔE: 0.00011068477189724035 Generated 1981 candidate determinants |T₂|²(PT2) = 2.679666203176353e-5 PT2 correction: -0.06749206204012617 ± -0.06734265262203397 Hartree Selected 15 new determinants CIPHI Iteration 5: Current space size: 2206 determinants Energy: -75.68804659898211 Hartree ΔE: 7.149052848376414e-6 Generated 162 candidate determinants |T₂|²(PT2) = 2.795792327735523e-6 PT2 correction: -0.1152219770982506 ± -0.11520608684731165 Hartree Selected 2 new determinants CIPHI Iteration 6: Current space size: 2208 determinants Energy: -75.68804778938095 Hartree ΔE: 1.190398833728068e-6 Generated 20 candidate determinants |T₂|²(PT2) = 1.6544455366304059e-7 PT2 correction: -0.11742595752680254 ± -0.11742519516499834 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 7: Current space size: 2208 determinants Energy: -75.68804778938086 Hartree ΔE: 8.526512829121202e-14 ✓ Converged! max(ΔE) = 8.526512829121202e-14 < 1.0e-6 Final diagonalization with 2208 determinants... ====================================================================== CIPHI Complete! Electronic energy: -23.272809004689595 Hartree Nuclear repulsion: -52.41523878469126 Hartree Total energy: -75.68804778938086 Hartree Final space size: 2208 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.272809004689595] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 2208 determinants State 1: Generated 20609 candidate determinants |T₂|²(PT2) = 9.305503363641043e-5 PT2 correction: -0.0005403674521083855 ± -3.3753263627412266e-9 Ha Total energy (VAR+PT2): -23.273349372141702 ± -3.3753263627412266e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -75.68804778938086 Ha PT2 correction: -0.0005403674521083855 ± -3.3753263627412266e-9 Ha Total (VAR+PT2): -75.68858815683296 ± -3.3753263627412266e-9 Ha Time for CIPHI: 0.44 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: 0.44 ═══════════════════════════════════════════════════════════════ 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: -75.74157996506106 ═══════════════════════════════════════════════════════════════ 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: [-1.5631640259809374, -0.8338403027053193, -0.7729705526815148, -0.7576029439664737, -0.16809816811867354] Occupied β orbital energies: [-1.3554010176984381, -0.7798324228290962, -0.6701489991966855] 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|: 0.15367930716086484 Initialization (HF Reference) Starting from HF reference determinant HF reference energy: -75.74157996506106 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1 determinants Energy: -75.74157996506106 Hartree ΔE: 75.74157996506106 Generated 386 candidate determinants |T₂|²(PT2) = 0.05485182915169489 PT2 correction: -0.13000649540702183 ± 0.0 Hartree Selected 376 new determinants CIPHI Iteration 2: Current space size: 377 determinants Energy: -75.84776832175797 Hartree ΔE: 0.1061883566969044 Generated 10957 candidate determinants |T₂|²(PT2) = 0.0018260053649868228 PT2 correction: -0.0058067279598779985 ± 0.0 Hartree Selected 1938 new determinants CIPHI Iteration 3: Current space size: 2315 determinants Energy: -75.85248171785776 Hartree ΔE: 0.00471339609978827 Generated 14678 candidate determinants |T₂|²(PT2) = 0.00013913323509406346 PT2 correction: -0.0020872045250552498 ± -0.0013538910490405297 Hartree Selected 202 new determinants CIPHI Iteration 4: Current space size: 2517 determinants Energy: -75.85258584794269 Hartree ΔE: 0.00010413008493515008 Generated 2086 candidate determinants |T₂|²(PT2) = 2.6724616696665797e-5 PT2 correction: -0.08782229786393039 ± -0.08768506258078877 Hartree Selected 12 new determinants CIPHI Iteration 5: Current space size: 2529 determinants Energy: -75.85259048404014 Hartree ΔE: 4.636097443722065e-6 Generated 115 candidate determinants |T₂|²(PT2) = 1.442930719230199e-6 PT2 correction: -0.12486825688352586 ± -0.12486071731922636 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 6: Current space size: 2529 determinants Energy: -75.8525904840676 Hartree ΔE: 2.7469582164485473e-11 ✓ Converged! max(ΔE) = 2.7469582164485473e-11 < 1.0e-6 Final diagonalization with 2529 determinants... ====================================================================== CIPHI Complete! Electronic energy: -23.437417139659615 Hartree Nuclear repulsion: -52.415173344408 Hartree Total energy: -75.8525904840676 Hartree Final space size: 2529 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.437417139659615] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 2529 determinants State 1: Generated 31125 candidate determinants |T₂|²(PT2) = 0.000122702690944027 PT2 correction: -0.0006688421496977938 ± -5.63043734543006e-9 Ha Total energy (VAR+PT2): -23.438085981809312 ± -5.63043734543006e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -75.8525904840676 Ha PT2 correction: -0.0006688421496977938 ± -5.63043734543006e-9 Ha Total (VAR+PT2): -75.8532593262173 ± -5.63043734543006e-9 Ha Time for CIPHI: 0.52 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: 0.52 ═══════════════════════════════════════════════════════════════ CIPHI Energy (H2O triplet, UHF): -75.8525904840676 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 0.01 3 -75.78741230 -0.06961506 1.87e-02 0.02 4 -75.79692545 -0.00951315 2.04e-03 0.02 5 -75.79766157 -0.00073612 2.07e-04 0.02 6 -75.79777325 -0.00011169 2.32e-05 0.02 7 -75.79779056 -0.00001730 1.74e-06 0.03 8 -75.79779178 -0.00000122 1.23e-07 0.03 9 -75.79779187 -0.00000009 5.26e-09 0.03 10 -75.79779187 -0.00000000 3.07e-10 0.03 11 -75.79779187 -0.00000000 1.86e-11 0.03 DF-UHF energy: -75.79779187177574 ═══════════════════════════════════════════════════════════════ 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: -75.79779187177574 ═══════════════════════════════════════════════════════════════ Number of orbitals: 12 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Occupied α orbital energies: [-1.0171217094534748, -0.3432582545057475, -0.2566018616173583, -0.1731147150663937, 0.1702276458176027] Occupied β orbital energies: [-0.9681776462987155, -0.3348586777694006, -0.22077775652443268, -0.1569924109684988] 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|: 0.17047930798243907 Initialization (HF Reference) Starting from HF reference determinant HF reference energy: -75.79779187177576 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1 determinants Energy: -75.79779187177576 Hartree ΔE: 75.79779187177576 Generated 431 candidate determinants |T₂|²(PT2) = 0.08188070670865323 PT2 correction: -0.1829947131544255 ± 0.0 Hartree Selected 429 new determinants CIPHI Iteration 2: Current space size: 430 determinants Energy: -75.93197901421028 Hartree ΔE: 0.13418714243452712 Generated 16448 candidate determinants |T₂|²(PT2) = 0.002680749221794193 PT2 correction: -0.009807249511041996 ± 0.0 Hartree Selected 14550 new determinants CIPHI Iteration 3: Current space size: 14980 determinants Energy: -75.94077806859988 Hartree ΔE: 0.008799054389598382 Generated 60370 candidate determinants |T₂|²(PT2) = 3.5282391390883975e-5 PT2 correction: -0.0018644362717089226 ± -0.0016192443998712704 Hartree Selected 17162 new determinants CIPHI Iteration 4: Current space size: 32142 determinants Energy: -75.94099941975325 Hartree ΔE: 0.00022135115337107436 Generated 46772 candidate determinants |T₂|²(PT2) = 9.109727710046448e-7 PT2 correction: -0.04443926451532341 ± -0.044432138320493274 Hartree Selected 1338 new determinants CIPHI Iteration 5: Current space size: 33480 determinants Energy: -75.94100139645477 Hartree ΔE: 1.9767015118077325e-6 Generated 10073 candidate determinants |T₂|²(PT2) = 1.9397536075474984e-7 PT2 correction: -0.17212310773804976 ± -0.17212151812693172 Hartree Selected 59 new determinants CIPHI Iteration 6: Current space size: 33539 determinants Energy: -75.94100144835323 Hartree ΔE: 5.1898467745559174e-8 ✓ Converged! max(ΔE) = 5.1898467745559174e-8 < 1.0e-6 Refresh perturbative selection: Remaining steps: 1 Generated 54845 candidate determinants |T₂|²(PT2) = 6.901125786358544e-7 PT2 correction: -5.2445117080776035e-6 ± 0.0 Hartree Selected 18 new determinants CIPHI Iteration 7: Current space size: 33557 determinants Energy: -75.94100146051449 Hartree ΔE: 1.2161251561337849e-8 ✓ Converged! max(ΔE) = 1.2161251561337849e-8 < 1.0e-6 Final diagonalization with 33557 determinants... ====================================================================== CIPHI Complete! Electronic energy: -23.525863861176987 Hartree Nuclear repulsion: -52.4151375993375 Hartree Total energy: -75.94100146051449 Hartree Final space size: 33557 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.525863861176987] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 33557 determinants State 1: Generated 38515 candidate determinants |T₂|²(PT2) = 6.586223536345701e-7 PT2 correction: -5.034530386723868e-6 ± -7.721838802521067e-8 Ha Total energy (VAR+PT2): -23.525868895707372 ± -7.721838802521067e-8 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -75.94100146051449 Ha PT2 correction: -5.034530386723868e-6 ± -7.721838802521067e-8 Ha Total (VAR+PT2): -75.94100649504487 ± -7.721838802521067e-8 Ha Time for CIPHI: 13.08 CIPHI correlation energy: -0.143209588739 CIPHI total energy: -75.941001460514 CIPHI corrected correlation energy: -0.143214623269 CIPHI corrected total energy: -75.941006495045 Time for CIPHI: 13.08 ═══════════════════════════════════════════════════════════════ CIPHI Energy (UHF, tight selection): -75.94100146051449 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: -75.79779187177574 ═══════════════════════════════════════════════════════════════ 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: -75.79779187177574 ═══════════════════════════════════════════════════════════════ Number of orbitals: 12 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3, 4] Occupied α orbital energies: [-1.0171217094534748, -0.3432582545057475, -0.2566018616173583, -0.1731147150663937, 0.1702276458176027] Occupied β orbital energies: [-0.9681776462987155, -0.3348586777694006, -0.22077775652443268, -0.1569924109684988] 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|: 0.17047930798243907 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: -75.90321595731545 Hartree (electronic: -23.488078357977955) State 2: -75.75158851069833 Hartree (electronic: -23.33645091136082) Small-space initial guess: Space size: 1000 determinants Initial energies (2 states): State 1: -75.90321595731545 Hartree State 2: -75.75158851069833 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1000 determinants Energies (2 states): State 1: -75.90321595731547 Hartree State 2: -75.7515885032083 Hartree ΔE (max): 75.90321595731547 State 1: 75.90321595731547 State 2: 75.7515885032083 Generated 14611 candidate determinants |T₂|²(PT2) = 0.010563084721412043 Generated 11665 candidate determinants |T₂|²(PT2) = 0.04264632321643753 PT2 corrections: State 1: -0.039463986082743784 ± 0.0 Hartree State 2: -0.11754254642502819 ± 0.0 Hartree Selected 2769 new determinants CIPHI Iteration 2: Current space size: 3769 determinants Energies (2 states): State 1: -75.93837796889099 Hartree State 2: -75.8463078671464 Hartree ΔE (max): 0.09471936393809699 State 1: 0.035162011575522456 State 2: 0.09471936393809699 Generated 19296 candidate determinants |T₂|²(PT2) = 0.000512585656366252 Generated 21000 candidate determinants |T₂|²(PT2) = 0.0010835590288860559 PT2 corrections: State 1: -0.0028197090965818004 ± -5.526360962568976e-5 Hartree State 2: -0.0056587291785082415 ± -3.922923826096915e-6 Hartree Selected 1453 new determinants CIPHI Iteration 3: Current space size: 5222 determinants Energies (2 states): State 1: -75.93921153998488 Hartree State 2: -75.8495434756152 Hartree ΔE (max): 0.0032356084688132114 State 1: 0.0008335710938922603 State 2: 0.0032356084688132114 Generated 4015 candidate determinants |T₂|²(PT2) = 0.00011412392296310825 Generated 9130 candidate determinants |T₂|²(PT2) = 0.00021776174443638622 PT2 corrections: State 1: -0.08763873873066078 ± -0.08699880660139991 Hartree State 2: -0.028696741916236973 ± -0.027526270864302923 Hartree Selected 55 new determinants CIPHI Iteration 4: Current space size: 5277 determinants Energies (2 states): State 1: -75.93922656247517 Hartree State 2: -75.8495906133302 Hartree ΔE (max): 4.713771498643382e-5 State 1: 1.5022490288174595e-5 State 2: 4.713771498643382e-5 Generated 142 candidate determinants |T₂|²(PT2) = 4.717635411539779e-6 Generated 412 candidate determinants |T₂|²(PT2) = 1.4203512215735688e-5 PT2 corrections: State 1: -0.17199840915206557 ± -0.17197401175103744 Hartree State 2: -0.1815224813380451 ± -0.1814472935804508 Hartree Selected 2 new determinants CIPHI Iteration 5: Current space size: 5279 determinants Energies (2 states): State 1: -75.9392265627837 Hartree State 2: -75.84959278815013 Hartree ΔE (max): 2.1748199401372403e-6 State 1: 3.085318667217507e-10 State 2: 2.1748199401372403e-6 Generated 0 candidate determinants |T₂|²(PT2) = 0.0 Generated 24 candidate determinants |T₂|²(PT2) = 7.687895930654577e-7 PT2 corrections: State 1: -0.17273343503824104 ± -0.17273343503824104 Hartree State 2: -0.18324660295769538 ± -0.18324186256721275 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 6: Current space size: 5279 determinants Energies (2 states): State 1: -75.93922656278382 Hartree State 2: -75.84959278815441 Hartree ΔE (max): 4.277467269275803e-12 State 1: 1.1368683772161603e-13 State 2: 4.277467269275803e-12 ✓ Converged! max(ΔE) = 4.277467269275803e-12 < 1.0e-6 Final diagonalization with 5279 determinants... ====================================================================== CIPHI Complete! Electronic energies (2 states): State 1: -23.524088963446317 Hartree State 2: -23.434455188816912 Hartree Nuclear repulsion: -52.4151375993375 Hartree Total energies: State 1: -75.93922656278382 Hartree State 2: -75.84959278815441 Hartree Final space size: 5279 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.524088963446317, -23.434455188816912] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 5279 determinants State 1: Generated 51557 candidate determinants |T₂|²(PT2) = 0.0003408697134390917 PT2 correction: -0.0017844110357191356 ± -6.803034268775942e-9 Ha Total energy (VAR+PT2): -23.525873374482035 ± -6.803034268775942e-9 Ha ====================================================================== State 2: Generated 54156 candidate determinants |T₂|²(PT2) = 0.0003455649883259116 PT2 correction: -0.001796638211724476 ± -7.064210422308058e-9 Ha Total energy (VAR+PT2): -23.436251827028638 ± -7.064210422308058e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -75.93922656278382 Ha PT2 correction: -0.0017844110357191356 ± -6.803034268775942e-9 Ha Total (VAR+PT2): -75.94101097381953 ± -6.803034268775942e-9 Ha Final Energies (Excited States): State 2: -75.85138942636614 ± -7.064210422308058e-9 Ha Time for CIPHI: 1.95 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: 1.95 ═══════════════════════════════════════════════════════════════ CIPHI Multi-root energies (UHF): -75.93922656278382 === 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) = 0.008175845542292965 Selected 2202 new determinants CIPHI Iteration 2: Current space size: 2203 determinants Energy: -76.37899041699987 Hartree ΔE: 0.08097611204722455 Generated 364151 candidate determinants |T₂|²(PT2) = 5.919341999298944e-5 Selected 687 new determinants CIPHI Iteration 3: Current space size: 2890 determinants Energy: -76.37921181350255 Hartree ΔE: 0.0002213965026811593 Generated 8687 candidate determinants |T₂|²(PT2) = 1.0057684782242233e-5 Selected 36 new determinants CIPHI Iteration 4: Current space size: 2926 determinants Energy: -76.37922718050704 Hartree ΔE: 1.5367004493782588e-5 Generated 215 candidate determinants |T₂|²(PT2) = 4.3724625655108906e-7 Selected 2 new determinants CIPHI Iteration 5: Current space size: 2928 determinants Energy: -76.37922734432854 Hartree ΔE: 1.6382149681248848e-7 ✓ Converged! max(ΔE) = 1.6382149681248848e-7 < 1.0e-6 Refresh perturbative selection: Remaining steps: 1 Generated 365645 candidate determinants |T₂|²(PT2) = 4.27589842476416e-5 Selected 3 new determinants CIPHI Iteration 6: Current space size: 2931 determinants Energy: -76.3792293764547 Hartree ΔE: 2.032126161566339e-6 Generated 17 candidate determinants |T₂|²(PT2) = 3.135990172189756e-8 Selected 0 new determinants No new determinants selected. Converged. Final diagonalization with 2931 determinants... ====================================================================== CIPHI Complete! Electronic energy: -85.68971789057522 Hartree Nuclear repulsion: 9.310488514120522 Hartree Total energy: -76.3792293764547 Hartree Final space size: 2931 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-85.68971789057522] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 2931 determinants State 1: Generated 390865 candidate determinants |T₂|²(PT2) = 4.350794504912825e-5 PT2 correction: -0.0005457834146476586 ± 1.300831529532486e-6 Ha Total energy (VAR+PT2): -85.69026367398988 ± 1.300831529532486e-6 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.3792293764547 Ha PT2 correction: -0.0005457834146476586 ± 1.300831529532486e-6 Ha Total (VAR+PT2): -76.37977515986935 ± 1.300831529532486e-6 Ha Time for CIPHI: 3.84 CIPHI correlation energy: -0.081215071502 CIPHI total energy: -76.379229376455 CIPHI corrected correlation energy: -0.081760854917 CIPHI corrected total energy: -76.379775159869 Time for CIPHI: 3.85 ═══════════════════════════════════════════════════════════════ CIPHI Energy (H2O, RHF, ST): -76.3792293764547 === 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 0.00 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: -75.98001808811496 ═══════════════════════════════════════════════════════════════ 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: -75.980018088115 ═══════════════════════════════════════════════════════════════ Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767959, -0.686086778499864, -0.5552650827547049, -0.49956172054110104] 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|: 0.19752314593679954 Initialization (HF Reference) Starting from HF reference determinant HF reference energy: -75.980018088115 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1 determinants Energy: -75.980018088115 Hartree ΔE: 75.980018088115 Generated 380 candidate determinants |T₂|²(PT2) = 0.07302723925678567 PT2 correction: -0.17584744173038022 ± 0.0 Hartree Selected 332 new determinants CIPHI Iteration 2: Current space size: 333 determinants Energy: -76.11182738029545 Hartree ΔE: 0.13180929218044923 Generated 10534 candidate determinants |T₂|²(PT2) = 0.002430228813794146 PT2 correction: -0.009055300829784473 ± 0.0 Hartree Selected 398 new determinants CIPHI Iteration 3: Current space size: 731 determinants Energy: -76.11625154706776 Hartree ΔE: 0.004424166772309945 Generated 5235 candidate determinants |T₂|²(PT2) = 0.0006109734763216847 PT2 correction: -0.007850737393426732 ± -0.00485524840924109 Hartree Selected 62 new determinants CIPHI Iteration 4: Current space size: 793 determinants Energy: -76.11651695332814 Hartree ΔE: 0.0002654062603824059 Generated 748 candidate determinants |T₂|²(PT2) = 0.00010221855745501187 PT2 correction: -0.15430120624713767 ± -0.15380506028187954 Hartree Selected 7 new determinants CIPHI Iteration 5: Current space size: 800 determinants Energy: -76.11655167568236 Hartree ΔE: 3.472235421497771e-5 Generated 112 candidate determinants |T₂|²(PT2) = 1.7229145881793642e-5 PT2 correction: -0.16590781372600308 ± -0.1658172887168062 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 6: Current space size: 800 determinants Energy: -76.11655167568236 Hartree ΔE: 0.0 ✓ Converged! max(ΔE) = 0.0 < 1.0e-6 Final diagonalization with 800 determinants... ====================================================================== CIPHI Complete! Electronic energy: -23.701348071171772 Hartree Nuclear repulsion: -52.41520360451059 Hartree Total energy: -76.11655167568236 Hartree Final space size: 800 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.701348071171772] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 800 determinants State 1: Generated 27997 candidate determinants |T₂|²(PT2) = 0.0007267456574824728 PT2 correction: -0.0037771602001158257 ± -1.93991410707374e-9 Ha Total energy (VAR+PT2): -23.705125231371888 ± -1.93991410707374e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11655167568236 Ha PT2 correction: -0.0037771602001158257 ± -1.93991410707374e-9 Ha Total (VAR+PT2): -76.12032883588248 ± -1.93991410707374e-9 Ha Time for CIPHI: 0.63 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: -76.120328835882 Time for CIPHI: 0.64 ═══════════════════════════════════════════════════════════════ First run - Variational: -76.11655167568236, PT2 correction: -0.0037771602001158257 Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767959, -0.686086778499864, -0.5552650827547049, -0.49956172054110104] 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|: 0.19752314593679954 Initialization (Restart from stored determinants) Loading 800 determinants from previous calculation Using stored CI coefficients as warm start Initial energies from restart: State 1: -76.11655167568236 Hartree PT2-only mode: Skipping variational CIPHI iterations Final diagonalization with 800 determinants... ====================================================================== CIPHI Complete! Electronic energy: -23.701348071171772 Hartree Nuclear repulsion: -52.41520360451059 Hartree Total energy: -76.11655167568236 Hartree Final space size: 800 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.701348071171772] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 800 determinants State 1: Generated 27997 candidate determinants |T₂|²(PT2) = 0.0007267456574824728 PT2 correction: -0.0037771602001158257 ± -1.93991410707374e-9 Ha Total energy (VAR+PT2): -23.705125231371888 ± -1.93991410707374e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11655167568236 Ha PT2 correction: -0.0037771602001158257 ± -1.93991410707374e-9 Ha Total (VAR+PT2): -76.12032883588248 ± -1.93991410707374e-9 Ha Time for CIPHI: 1.06 CIPHI correlation energy: -0.136533587567 CIPHI total energy: -76.116551675682 CIPHI corrected correlation energy: -0.140310747767 CIPHI corrected total energy: -76.120328835882 Time for CIPHI: 1.06 ═══════════════════════════════════════════════════════════════ Restart (pt2_only) - Variational: -76.11655167568236, PT2 correction: -0.0037771602001158257 ✓ 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: [-1.3352463306767959, -0.686086778499864, -0.5552650827547049, -0.49956172054110104] 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|: 0.19752314593679954 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: -76.08443736942577 Hartree (electronic: -23.669233764915184) State 2: -75.77445958882662 Hartree (electronic: -23.359255984316032) State 3: -75.74759911971428 Hartree (electronic: -23.33239551520369) Small-space initial guess: Space size: 1000 determinants Initial energies (3 states): State 1: -76.08443736942577 Hartree State 2: -75.77445958882662 Hartree State 3: -75.74759911971428 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1000 determinants Energies (3 states): State 1: -76.08443736942579 Hartree State 2: -75.77445958882663 Hartree State 3: -75.74759911799615 Hartree ΔE (max): 76.08443736942579 State 1: 76.08443736942579 State 2: 75.77445958882663 State 3: 75.74759911799615 Generated 11718 candidate determinants |T₂|²(PT2) = 0.009652244124489536 Generated 11404 candidate determinants |T₂|²(PT2) = 0.02538526907946828 Generated 11186 candidate determinants |T₂|²(PT2) = 0.025723723367917072 PT2 corrections: State 1: -0.03707098490515464 ± 0.0 Hartree State 2: -0.07840684081407424 ± 0.0 Hartree State 3: -0.07847964206965083 ± 0.0 Hartree Selected 3091 new determinants CIPHI Iteration 2: Current space size: 4091 determinants Energies (3 states): State 1: -76.11786907274029 Hartree State 2: -75.84985581427738 Hartree State 3: -75.82245170840297 Hartree ΔE (max): 0.07539622545074565 State 1: 0.03343170331450551 State 2: 0.07539622545074565 State 3: 0.07485259040682024 Generated 14939 candidate determinants |T₂|²(PT2) = 0.00046223786166166574 Generated 22800 candidate determinants |T₂|²(PT2) = 0.0005883136613308352 Generated 22680 candidate determinants |T₂|²(PT2) = 0.0006008870976934083 PT2 corrections: State 1: -0.0026228968116716093 ± -3.666913165770274e-5 Hartree State 2: -0.0030690014686015994 ± -2.4182324687059766e-6 Hartree State 3: -0.00310453085390779 ± -1.8984886959797593e-6 Hartree Selected 1024 new determinants CIPHI Iteration 3: Current space size: 5115 determinants Energies (3 states): State 1: -76.11872513816303 Hartree State 2: -75.85109060294639 Hartree State 3: -75.82371296269096 Hartree ΔE (max): 0.001261254287996394 State 1: 0.0008560654227380837 State 2: 0.00123478866900939 State 3: 0.001261254287996394 Generated 4483 candidate determinants |T₂|²(PT2) = 0.00014552141252029623 Generated 7392 candidate determinants |T₂|²(PT2) = 0.0001960245057430285 Generated 7616 candidate determinants |T₂|²(PT2) = 0.00020705138413356164 PT2 corrections: State 1: -0.06392103091006443 ± -0.06310312068541307 Hartree State 2: -0.12022078445115722 ± -0.11912021820945848 Hartree State 3: -0.11723800875899844 ± -0.11609526459815625 Hartree Selected 96 new determinants CIPHI Iteration 4: Current space size: 5211 determinants Energies (3 states): State 1: -76.11876181573628 Hartree State 2: -75.85115450227883 Hartree State 3: -75.82377886662019 Hartree ΔE (max): 6.590392922589672e-5 State 1: 3.667757324876675e-5 State 2: 6.38993324457715e-5 State 3: 6.590392922589672e-5 Generated 318 candidate determinants |T₂|²(PT2) = 1.2609115589047766e-5 Generated 748 candidate determinants |T₂|²(PT2) = 2.2271998490311256e-5 Generated 758 candidate determinants |T₂|²(PT2) = 1.927616637159596e-5 PT2 corrections: State 1: -0.16627922588685798 ± -0.16621247352938126 Hartree State 2: -0.23718266049269734 ± -0.23705940893466473 Hartree State 3: -0.24358160971604026 ± -0.24347290572101316 Hartree Selected 6 new determinants CIPHI Iteration 5: Current space size: 5217 determinants Energies (3 states): State 1: -76.11876589520001 Hartree State 2: -75.85115733454074 Hartree State 3: -75.82378183683272 Hartree ΔE (max): 4.079463735706668e-6 State 1: 4.079463735706668e-6 State 2: 2.8322619129994564e-6 State 3: 2.970212534592065e-6 Generated 38 candidate determinants |T₂|²(PT2) = 1.631402856465188e-6 Generated 28 candidate determinants |T₂|²(PT2) = 4.4086044793110216e-7 Generated 28 candidate determinants |T₂|²(PT2) = 5.114486555799946e-7 PT2 corrections: State 1: -0.16771877429410442 ± -0.16771033394577017 Hartree State 2: -0.2434988649181126 ± -0.24349642703942284 Hartree State 3: -0.24862639331829683 ± -0.24862359580857923 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 6: Current space size: 5217 determinants Energies (3 states): State 1: -76.11876589520226 Hartree State 2: -75.85115733454504 Hartree State 3: -75.82378183683593 Hartree ΔE (max): 4.291678123991005e-12 State 1: 2.2453150450019166e-12 State 2: 4.291678123991005e-12 State 3: 3.211653165635653e-12 ✓ Converged! max(ΔE) = 4.291678123991005e-12 < 1.0e-6 Final diagonalization with 5217 determinants... ====================================================================== CIPHI Complete! Electronic energies (3 states): State 1: -23.70356229069167 Hartree State 2: -23.43595373003445 Hartree State 3: -23.408578232325354 Hartree Nuclear repulsion: -52.41520360451059 Hartree Total energies: State 1: -76.11876589520226 Hartree State 2: -75.85115733454504 Hartree State 3: -75.82378183683593 Hartree Final space size: 5217 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.70356229069167, -23.43595373003445, -23.408578232325354] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 5217 determinants State 1: Generated 35798 candidate determinants |T₂|²(PT2) = 0.0002668624761113356 PT2 correction: -0.001472312236925124 ± -4.979685255127934e-9 Ha Total energy (VAR+PT2): -23.705034602928595 ± -4.979685255127934e-9 Ha ====================================================================== State 2: Generated 41536 candidate determinants |T₂|²(PT2) = 0.00036124391577178287 PT2 correction: -0.0019981527084423495 ± -3.804907644199323e-9 Ha Total energy (VAR+PT2): -23.43795188274289 ± -3.804907644199323e-9 Ha ====================================================================== State 3: Generated 41562 candidate determinants |T₂|²(PT2) = 0.00035735472938772247 PT2 correction: -0.0019687862344383166 ± -3.7410481831820374e-9 Ha Total energy (VAR+PT2): -23.410547018559793 ± -3.7410481831820374e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11876589520226 Ha PT2 correction: -0.001472312236925124 ± -4.979685255127934e-9 Ha Total (VAR+PT2): -76.12023820743919 ± -4.979685255127934e-9 Ha Final Energies (Excited States): State 2: -75.85315548725347 ± -3.804907644199323e-9 Ha State 3: -75.82575062307038 ± -3.7410481831820374e-9 Ha Time for CIPHI: 2.82 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: 2.87 ═══════════════════════════════════════════════════════════════ First run - GS: -76.11876589520226, ω1: 0.26760856065722294, ω2: 0.2949840583663246 Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767959, -0.686086778499864, -0.5552650827547049, -0.49956172054110104] Time for fock matrix: 0.04 HF energy: -75.980018088115 Time for HF energy: 0.04 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|: 0.19752314593679954 Initialization (Restart from stored determinants) Loading 5217 determinants from previous calculation Using stored CI coefficients as warm start Initial energies from restart: State 1: -76.11876589520222 Hartree State 2: -75.85115733454502 Hartree State 3: -75.82378183683598 Hartree PT2-only mode: Skipping variational CIPHI iterations Final diagonalization with 5217 determinants... ====================================================================== CIPHI Complete! Electronic energies (3 states): State 1: -23.703562290691625 Hartree State 2: -23.435953730034434 Hartree State 3: -23.40857823232539 Hartree Nuclear repulsion: -52.41520360451059 Hartree Total energies: State 1: -76.11876589520222 Hartree State 2: -75.85115733454502 Hartree State 3: -75.82378183683598 Hartree Final space size: 5217 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.703562290691625, -23.435953730034434, -23.40857823232539] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 5217 determinants State 1: Generated 35798 candidate determinants |T₂|²(PT2) = 0.0002668624761113398 PT2 correction: -0.0014723122369251333 ± -4.9796852551279486e-9 Ha Total energy (VAR+PT2): -23.70503460292855 ± -4.9796852551279486e-9 Ha ====================================================================== State 2: Generated 41536 candidate determinants |T₂|²(PT2) = 0.0003612439157717853 PT2 correction: -0.001998152708442344 ± -3.804907644199321e-9 Ha Total energy (VAR+PT2): -23.437951882742876 ± -3.804907644199321e-9 Ha ====================================================================== State 3: Generated 41562 candidate determinants |T₂|²(PT2) = 0.00035735472938771824 PT2 correction: -0.0019687862344382892 ± -3.7410481831820325e-9 Ha Total energy (VAR+PT2): -23.41054701855983 ± -3.7410481831820325e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11876589520222 Ha PT2 correction: -0.0014723122369251333 ± -4.9796852551279486e-9 Ha Total (VAR+PT2): -76.12023820743914 ± -4.9796852551279486e-9 Ha Final Energies (Excited States): State 2: -75.85315548725346 ± -3.804907644199321e-9 Ha State 3: -75.82575062307042 ± -3.7410481831820325e-9 Ha Time for CIPHI: 0.85 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: 0.89 ═══════════════════════════════════════════════════════════════ Restart (pt2_only) - GS: -76.11876589520222, ω1: 0.2676085606571945, ω2: 0.2949840583662393 ✓ 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: [-1.3352463306767959, -0.686086778499864, -0.5552650827547049, -0.49956172054110104] 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|: 0.19752314593679954 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: -76.08443736942577 Hartree (electronic: -23.669233764915184) State 2: -75.77445958882662 Hartree (electronic: -23.359255984316032) Small-space initial guess: Space size: 1000 determinants Initial energies (2 states): State 1: -76.08443736942577 Hartree State 2: -75.77445958882662 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1000 determinants Energies (2 states): State 1: -76.08443736942576 Hartree State 2: -75.77445958439972 Hartree ΔE (max): 76.08443736942576 State 1: 76.08443736942576 State 2: 75.77445958439972 Generated 10363 candidate determinants |T₂|²(PT2) = 0.009630966247455018 Generated 9950 candidate determinants |T₂|²(PT2) = 0.025386380931621575 PT2 corrections: State 1: -0.03698316019583553 ± 0.0 Hartree State 2: -0.07841595905006368 ± 0.0 Hartree Selected 1433 new determinants CIPHI Iteration 2: Current space size: 2433 determinants Energies (2 states): State 1: -76.11583991958952 Hartree State 2: -75.8473706196554 Hartree ΔE (max): 0.07291103525567166 State 1: 0.03140255016376159 State 2: 0.07291103525567166 Generated 9171 candidate determinants |T₂|²(PT2) = 0.0008712690772334268 Generated 16391 candidate determinants |T₂|²(PT2) = 0.0012105243660855925 PT2 corrections: State 1: -0.0053319909997964696 ± -0.0007070163285980593 Hartree State 2: -0.005838697797977929 ± -1.7569066445094754e-5 Hartree Selected 366 new determinants CIPHI Iteration 3: Current space size: 2799 determinants Energies (2 states): State 1: -76.11656750160037 Hartree State 2: -75.8488425449333 Hartree ΔE (max): 0.0014719252779116232 State 1: 0.0007275820108532116 State 2: 0.0014719252779116232 Generated 1227 candidate determinants |T₂|²(PT2) = 0.00016667840658021952 Generated 3388 candidate determinants |T₂|²(PT2) = 0.00035985886149900653 PT2 corrections: State 1: -0.09516575825706093 ± -0.09423901253349297 Hartree State 2: -0.12282090577117143 ± -0.12099470016258397 Hartree Selected 38 new determinants CIPHI Iteration 4: Current space size: 2837 determinants Energies (2 states): State 1: -76.11661498664698 Hartree State 2: -75.84896011126274 Hartree ΔE (max): 0.00011756632943615841 State 1: 4.748504660767594e-5 State 2: 0.00011756632943615841 Generated 128 candidate determinants |T₂|²(PT2) = 1.8982221435122174e-5 Generated 432 candidate determinants |T₂|²(PT2) = 3.990978602843893e-5 PT2 corrections: State 1: -0.16589435873384548 ± -0.16579308036917786 Hartree State 2: -0.2309919235027558 ± -0.23078497474680246 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 5: Current space size: 2837 determinants Energies (2 states): State 1: -76.11661498670648 Hartree State 2: -75.84896011257669 Hartree ΔE (max): 1.3139498378222925e-9 State 1: 5.950084869255079e-11 State 2: 1.3139498378222925e-9 ✓ Converged! max(ΔE) = 1.3139498378222925e-9 < 1.0e-6 Final diagonalization with 2837 determinants... ====================================================================== CIPHI Complete! Electronic energies (2 states): State 1: -23.701411382196667 Hartree State 2: -23.433756508103624 Hartree Nuclear repulsion: -52.41520360451059 Hartree Total energies: State 1: -76.11661498670725 Hartree State 2: -75.84896011261421 Hartree Final space size: 2837 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.701411382196667, -23.433756508103624] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 2837 determinants State 1: Generated 28266 candidate determinants |T₂|²(PT2) = 0.000706086157317292 PT2 correction: -0.0037101243900478412 ± -2.034742490541739e-9 Ha Total energy (VAR+PT2): -23.705121506586714 ± -2.034742490541739e-9 Ha ====================================================================== State 2: Generated 35242 candidate determinants |T₂|²(PT2) = 0.0008335263849522247 PT2 correction: -0.0042208409061120665 ± -1.5945935248108363e-9 Ha Total energy (VAR+PT2): -23.437977349009735 ± -1.5945935248108363e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11661498670725 Ha PT2 correction: -0.0037101243900478412 ± -2.034742490541739e-9 Ha Total (VAR+PT2): -76.1203251110973 ± -2.034742490541739e-9 Ha Final Energies (Excited States): State 2: -75.85318095352032 ± -1.5945935248108363e-9 Ha Time for CIPHI: 1.09 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: 1.11 ═══════════════════════════════════════════════════════════════ First run (ε=1e-3) - Energy: -76.11661498670725 Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767959, -0.686086778499864, -0.5552650827547049, -0.49956172054110104] 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|: 0.19752314593679954 Initialization (Restart from stored determinants) Loading 2837 determinants from previous calculation Using stored CI coefficients as warm start Initial energies from restart: State 1: -76.11661498670719 Hartree State 2: -75.84896011261425 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 2837 determinants Energies (2 states): State 1: -76.11661498670719 Hartree State 2: -75.84896011261425 Hartree ΔE (max): 76.11661498670719 State 1: 76.11661498670719 State 2: 75.84896011261425 Generated 20878 candidate determinants |T₂|²(PT2) = 0.0007193875397859896 Generated 27858 candidate determinants |T₂|²(PT2) = 0.0008261086900861912 PT2 corrections: State 1: -0.0037762320604044423 ± 0.0 Hartree State 2: -0.004167300126309562 ± 0.0 Hartree Selected 4236 new determinants CIPHI Iteration 2: Current space size: 7073 determinants Energies (2 states): State 1: -76.11941865575268 Hartree State 2: -75.85193263628027 Hartree ΔE (max): 0.0029725236660169685 State 1: 0.0028036690454911195 State 2: 0.0029725236660169685 Generated 15928 candidate determinants |T₂|²(PT2) = 0.0001405368289155514 Generated 21666 candidate determinants |T₂|²(PT2) = 0.0002044827921136559 PT2 corrections: State 1: -0.0033384420966207397 ± -0.0025560806575716704 Hartree State 2: -0.005798969633937974 ± -0.004639444354278152 Hartree Selected 342 new determinants CIPHI Iteration 3: Current space size: 7415 determinants Energies (2 states): State 1: -76.11947602292452 Hartree State 2: -75.85203318761423 Hartree ΔE (max): 0.00010055133395781013 State 1: 5.736717183424389e-5 State 2: 0.00010055133395781013 Generated 1273 candidate determinants |T₂|²(PT2) = 1.600697448104884e-5 Generated 2508 candidate determinants |T₂|²(PT2) = 3.3989648336527174e-5 PT2 corrections: State 1: -0.15480422999329096 ± -0.1547161738009225 Hartree State 2: -0.22976589352321383 ± -0.22957400341002923 Hartree Selected 22 new determinants CIPHI Iteration 4: Current space size: 7437 determinants Energies (2 states): State 1: -76.11947929792916 Hartree State 2: -75.85203972728519 Hartree ΔE (max): 6.539670962979471e-6 State 1: 3.2750046443652536e-6 State 2: 6.539670962979471e-6 Generated 104 candidate determinants |T₂|²(PT2) = 1.6839486823137491e-6 Generated 214 candidate determinants |T₂|²(PT2) = 2.377281094382478e-6 PT2 corrections: State 1: -0.1673109477807102 ± -0.16730207159724714 Hartree State 2: -0.24291471673272277 ± -0.24289999203040405 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 5: Current space size: 7437 determinants Energies (2 states): State 1: -76.11947929792963 Hartree State 2: -75.85203972730183 Hartree ΔE (max): 1.6640910871501546e-11 State 1: 4.689582056016661e-13 State 2: 1.6640910871501546e-11 ✓ Converged! max(ΔE) = 1.6640910871501546e-11 < 1.0e-6 Final diagonalization with 7437 determinants... ====================================================================== CIPHI Complete! Electronic energies (2 states): State 1: -23.70427569341904 Hartree State 2: -23.436836122791238 Hartree Nuclear repulsion: -52.41520360451059 Hartree Total energies: State 1: -76.11947929792963 Hartree State 2: -75.85203972730183 Hartree Final space size: 7437 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.70427569341904, -23.436836122791238] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 7437 determinants State 1: Generated 38692 candidate determinants |T₂|²(PT2) = 0.0001341227228506877 PT2 correction: -0.0007666813003436413 ± -8.456210986781201e-9 Ha Total energy (VAR+PT2): -23.705042374719383 ± -8.456210986781201e-9 Ha ====================================================================== State 2: Generated 45202 candidate determinants |T₂|²(PT2) = 0.0002003406156544724 PT2 correction: -0.0011513670567836116 ± -6.8795086225165e-9 Ha Total energy (VAR+PT2): -23.437987489848023 ± -6.8795086225165e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11947929792963 Ha PT2 correction: -0.0007666813003436413 ± -8.456210986781201e-9 Ha Total (VAR+PT2): -76.12024597922998 ± -8.456210986781201e-9 Ha Final Energies (Excited States): State 2: -75.8531910943586 ± -6.8795086225165e-9 Ha Time for CIPHI: 1.93 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: 1.93 ═══════════════════════════════════════════════════════════════ Restart run (ε=3e-4) - Energy: -76.11947929792963 ✓ Warm start: energy improved from -76.11661498670725 to -76.11947929792963 --- Test 4: PT2-only mode --- Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767959, -0.686086778499864, -0.5552650827547049, -0.49956172054110104] 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): 0.001 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|: 0.19752314593679954 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: -76.08443736942577 Hartree (electronic: -23.669233764915184) State 2: -75.77445958882662 Hartree (electronic: -23.359255984316032) Small-space initial guess: Space size: 1000 determinants Initial energies (2 states): State 1: -76.08443736942577 Hartree State 2: -75.77445958882662 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1000 determinants Energies (2 states): State 1: -76.08443736942576 Hartree State 2: -75.77445958439972 Hartree ΔE (max): 76.08443736942576 State 1: 76.08443736942576 State 2: 75.77445958439972 Generated 10363 candidate determinants |T₂|²(PT2) = 0.009630966247455018 Generated 9950 candidate determinants |T₂|²(PT2) = 0.025386380931621575 PT2 corrections: State 1: -0.03698316019583553 ± 0.0 Hartree State 2: -0.07841595905006368 ± 0.0 Hartree Selected 1433 new determinants CIPHI Iteration 2: Current space size: 2433 determinants Energies (2 states): State 1: -76.11583991958952 Hartree State 2: -75.8473706196554 Hartree ΔE (max): 0.07291103525567166 State 1: 0.03140255016376159 State 2: 0.07291103525567166 Generated 9171 candidate determinants |T₂|²(PT2) = 0.0008712690772334268 Generated 16391 candidate determinants |T₂|²(PT2) = 0.0012105243660855925 PT2 corrections: State 1: -0.0053319909997964696 ± -0.0007070163285980593 Hartree State 2: -0.005838697797977929 ± -1.7569066445094754e-5 Hartree Selected 366 new determinants CIPHI Iteration 3: Current space size: 2799 determinants Energies (2 states): State 1: -76.11656750160037 Hartree State 2: -75.8488425449333 Hartree ΔE (max): 0.0014719252779116232 State 1: 0.0007275820108532116 State 2: 0.0014719252779116232 Generated 1227 candidate determinants |T₂|²(PT2) = 0.00016667840658021952 Generated 3388 candidate determinants |T₂|²(PT2) = 0.00035985886149900653 PT2 corrections: State 1: -0.09516575825706093 ± -0.09423901253349297 Hartree State 2: -0.12282090577117143 ± -0.12099470016258397 Hartree Selected 38 new determinants CIPHI Iteration 4: Current space size: 2837 determinants Energies (2 states): State 1: -76.11661498664698 Hartree State 2: -75.84896011126274 Hartree ΔE (max): 0.00011756632943615841 State 1: 4.748504660767594e-5 State 2: 0.00011756632943615841 Generated 128 candidate determinants |T₂|²(PT2) = 1.8982221435122174e-5 Generated 432 candidate determinants |T₂|²(PT2) = 3.990978602843893e-5 PT2 corrections: State 1: -0.16589435873384548 ± -0.16579308036917786 Hartree State 2: -0.2309919235027558 ± -0.23078497474680246 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 5: Current space size: 2837 determinants Energies (2 states): State 1: -76.11661498670648 Hartree State 2: -75.84896011257669 Hartree ΔE (max): 1.3139498378222925e-9 State 1: 5.950084869255079e-11 State 2: 1.3139498378222925e-9 ✓ Converged! max(ΔE) = 1.3139498378222925e-9 < 1.0e-6 Final diagonalization with 2837 determinants... ====================================================================== CIPHI Complete! Electronic energies (2 states): State 1: -23.701411382196667 Hartree State 2: -23.433756508103624 Hartree Nuclear repulsion: -52.41520360451059 Hartree Total energies: State 1: -76.11661498670725 Hartree State 2: -75.84896011261421 Hartree Final space size: 2837 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.701411382196667, -23.433756508103624] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 2837 determinants State 1: Generated 28266 candidate determinants |T₂|²(PT2) = 0.000706086157317292 PT2 correction: -0.0037101243900478412 ± -2.034742490541739e-9 Ha Total energy (VAR+PT2): -23.705121506586714 ± -2.034742490541739e-9 Ha ====================================================================== State 2: Generated 35242 candidate determinants |T₂|²(PT2) = 0.0008335263849522247 PT2 correction: -0.0042208409061120665 ± -1.5945935248108363e-9 Ha Total energy (VAR+PT2): -23.437977349009735 ± -1.5945935248108363e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11661498670725 Ha PT2 correction: -0.0037101243900478412 ± -2.034742490541739e-9 Ha Total (VAR+PT2): -76.1203251110973 ± -2.034742490541739e-9 Ha Final Energies (Excited States): State 2: -75.85318095352032 ± -1.5945935248108363e-9 Ha Time for CIPHI: 0.92 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: 0.98 ═══════════════════════════════════════════════════════════════ Full CIPHI - Var: -76.11661498670725, PT2: -0.0037101243900478412, Total: -76.1203251110973 Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767959, -0.686086778499864, -0.5552650827547049, -0.49956172054110104] 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|: 0.19752314593679954 Initialization (Restart from stored determinants) Loading 2837 determinants from previous calculation Using stored CI coefficients as warm start Initial energies from restart: State 1: -76.11661498670719 Hartree State 2: -75.84896011261425 Hartree PT2-only mode: Skipping variational CIPHI iterations Final diagonalization with 2837 determinants... ====================================================================== CIPHI Complete! Electronic energies (2 states): State 1: -23.70141138219661 Hartree State 2: -23.43375650810366 Hartree Nuclear repulsion: -52.41520360451059 Hartree Total energies: State 1: -76.11661498670719 Hartree State 2: -75.84896011261425 Hartree Final space size: 2837 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.70141138219661, -23.43375650810366] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 2837 determinants State 1: Generated 28266 candidate determinants |T₂|²(PT2) = 0.0007060861573173054 PT2 correction: -0.0037101243900478733 ± -2.03474249054175e-9 Ha Total energy (VAR+PT2): -23.705121506586657 ± -2.03474249054175e-9 Ha ====================================================================== State 2: Generated 35242 candidate determinants |T₂|²(PT2) = 0.0008335263849522131 PT2 correction: -0.004220840906112043 ± -1.5945935248108317e-9 Ha Total energy (VAR+PT2): -23.43797734900977 ± -1.5945935248108317e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11661498670719 Ha PT2 correction: -0.0037101243900478733 ± -2.03474249054175e-9 Ha Total (VAR+PT2): -76.12032511109724 ± -2.03474249054175e-9 Ha Final Energies (Excited States): State 2: -75.85318095352036 ± -1.5945935248108317e-9 Ha Time for CIPHI: 0.20 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: 0.21 ═══════════════════════════════════════════════════════════════ PT2-only - Var: -76.11661498670719, PT2: -0.0037101243900478733, Total: -76.12032511109724 ✓ 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: [-1.3352463306767959, -0.686086778499864, -0.5552650827547049, -0.49956172054110104] 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): 0.0005 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|: 0.19752314593679954 Initialization (HF Reference) Starting from HF reference determinant HF reference energy: -75.980018088115 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1 determinants Energy: -75.980018088115 Hartree ΔE: 75.980018088115 Generated 384 candidate determinants |T₂|²(PT2) = 0.0730272434607607 PT2 correction: -0.17584745061079726 ± 0.0 Hartree Selected 362 new determinants CIPHI Iteration 2: Current space size: 363 determinants Energy: -76.11196926850832 Hartree ΔE: 0.13195118039331533 Generated 11824 candidate determinants |T₂|²(PT2) = 0.0023657998795146326 PT2 correction: -0.008989711621772995 ± 0.0 Hartree Selected 1463 new determinants CIPHI Iteration 3: Current space size: 1826 determinants Energy: -76.11864381156437 Hartree ΔE: 0.006674543056050197 Generated 12509 candidate determinants |T₂|²(PT2) = 0.000309162072740756 PT2 correction: -0.0036798302674105037 ± -0.002064398441447221 Hartree Selected 130 new determinants CIPHI Iteration 4: Current space size: 1956 determinants Energy: -76.1187729642512 Hartree ΔE: 0.00012915268683855174 Generated 1245 candidate determinants |T₂|²(PT2) = 5.572987453022943e-5 PT2 correction: -0.12853090795686814 ± -0.12824580366590516 Hartree Selected 18 new determinants CIPHI Iteration 5: Current space size: 1974 determinants Energy: -76.11879133261468 Hartree ΔE: 1.836836347024473e-5 Generated 214 candidate determinants |T₂|²(PT2) = 7.98640772573707e-6 PT2 correction: -0.1676260451875651 ± -0.16758323745999448 Hartree Selected 2 new determinants CIPHI Iteration 6: Current space size: 1976 determinants Energy: -76.11879308806817 Hartree ΔE: 1.7554534963437618e-6 Generated 32 candidate determinants |T₂|²(PT2) = 1.6331762248925887e-6 PT2 correction: -0.16771601519441467 ± -0.16770704966247102 Hartree Selected 2 new determinants CIPHI Iteration 7: Current space size: 1978 determinants Energy: -76.11879531778145 Hartree ΔE: 2.2297132744597548e-6 Generated 32 candidate determinants |T₂|²(PT2) = 1.2186229845988362e-6 PT2 correction: -0.16772473544143784 ± -0.16771806908494702 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 8: Current space size: 1978 determinants Energy: -76.1187953177814 Hartree ΔE: 4.263256414560601e-14 ✓ Converged! max(ΔE) = 4.263256414560601e-14 < 1.0e-6 Final diagonalization with 1978 determinants... ====================================================================== CIPHI Complete! Electronic energy: -23.703591713270818 Hartree Nuclear repulsion: -52.41520360451059 Hartree Total energy: -76.1187953177814 Hartree Final space size: 1978 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.703591713270818] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 1978 determinants State 1: Generated 35815 candidate determinants |T₂|²(PT2) = 0.0002626487673676959 PT2 correction: -0.0014416093815870696 ± -5.130152468581499e-9 Ha Total energy (VAR+PT2): -23.705033322652405 ± -5.130152468581499e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.1187953177814 Ha PT2 correction: -0.0014416093815870696 ± -5.130152468581499e-9 Ha Total (VAR+PT2): -76.12023692716299 ± -5.130152468581499e-9 Ha Time for CIPHI: 0.34 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: 0.37 ═══════════════════════════════════════════════════════════════ Original PT2 (ε_pt2=1e-6): -0.0014416093815870696 Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767959, -0.686086778499864, -0.5552650827547049, -0.49956172054110104] Time for fock matrix: 0.05 HF energy: -75.980018088115 Time for HF energy: 0.05 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|: 0.19752314593679954 Initialization (Restart from stored determinants) Loading 1978 determinants from previous calculation Using stored CI coefficients as warm start Initial energies from restart: State 1: -76.1187953177814 Hartree PT2-only mode: Skipping variational CIPHI iterations Final diagonalization with 1978 determinants... ====================================================================== CIPHI Complete! Electronic energy: -23.703591713270818 Hartree Nuclear repulsion: -52.41520360451059 Hartree Total energy: -76.1187953177814 Hartree Final space size: 1978 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.703591713270818] Ha Threshold ε_PT2: 1.0e-8 Variational space size: 1978 determinants State 1: Generated 38360 candidate determinants |T₂|²(PT2) = 0.000262686334285254 PT2 correction: -0.0014418495966651158 ± -2.8561956064065032e-15 Ha Total energy (VAR+PT2): -23.705033562867484 ± -2.8561956064065032e-15 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.1187953177814 Ha PT2 correction: -0.0014418495966651158 ± -2.8561956064065032e-15 Ha Total (VAR+PT2): -76.12023716737806 ± -2.8561956064065032e-15 Ha Time for CIPHI: 0.21 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: 0.25 ═══════════════════════════════════════════════════════════════ PT2-only (ε_pt2=1e-8): -0.0014418495966651158 ✓ 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: [-1.3352463306767959, -0.686086778499864, -0.5552650827547049, -0.49956172054110104] 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): 0.0003 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|: 0.19752314593679954 Initialization (HF Reference) Starting from HF reference determinant HF reference energy: -75.980018088115 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: [-1.3352463306767959, -0.686086778499864, -0.5552650827547049, -0.49956172054110104] 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|: 0.19752314593679954 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: -76.08443736942577 Hartree (electronic: -23.669233764915184) State 2: -75.77445958882662 Hartree (electronic: -23.359255984316032) State 3: -75.74759911971428 Hartree (electronic: -23.33239551520369) Small-space initial guess: Space size: 1000 determinants Initial energies (3 states): State 1: -76.08443736942577 Hartree State 2: -75.77445958882662 Hartree State 3: -75.74759911971428 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1000 determinants Energies (3 states): State 1: -76.08443736942579 Hartree State 2: -75.77445958882663 Hartree State 3: -75.74759911799615 Hartree ΔE (max): 76.08443736942579 State 1: 76.08443736942579 State 2: 75.77445958882663 State 3: 75.74759911799615 Generated 11718 candidate determinants |T₂|²(PT2) = 0.009652244124489536 Generated 11404 candidate determinants |T₂|²(PT2) = 0.02538526907946828 Generated 11186 candidate determinants |T₂|²(PT2) = 0.025723723367917072 PT2 corrections: State 1: -0.03707098490515464 ± 0.0 Hartree State 2: -0.07840684081407424 ± 0.0 Hartree State 3: -0.07847964206965083 ± 0.0 Hartree Selected 3091 new determinants CIPHI Iteration 2: Current space size: 4091 determinants Energies (3 states): State 1: -76.11786907274029 Hartree State 2: -75.84985581427738 Hartree State 3: -75.82245170840297 Hartree ΔE (max): 0.07539622545074565 State 1: 0.03343170331450551 State 2: 0.07539622545074565 State 3: 0.07485259040682024 Generated 14939 candidate determinants |T₂|²(PT2) = 0.00046223786166166574 Generated 22800 candidate determinants |T₂|²(PT2) = 0.0005883136613308352 Generated 22680 candidate determinants |T₂|²(PT2) = 0.0006008870976934083 PT2 corrections: State 1: -0.0026228968116716093 ± -3.666913165770274e-5 Hartree State 2: -0.0030690014686015994 ± -2.4182324687059766e-6 Hartree State 3: -0.00310453085390779 ± -1.8984886959797593e-6 Hartree Selected 1024 new determinants CIPHI Iteration 3: Current space size: 5115 determinants Energies (3 states): State 1: -76.11872513816303 Hartree State 2: -75.85109060294639 Hartree State 3: -75.82371296269096 Hartree ΔE (max): 0.001261254287996394 State 1: 0.0008560654227380837 State 2: 0.00123478866900939 State 3: 0.001261254287996394 Generated 4483 candidate determinants |T₂|²(PT2) = 0.00014552141252029623 Generated 7392 candidate determinants |T₂|²(PT2) = 0.0001960245057430285 Generated 7616 candidate determinants |T₂|²(PT2) = 0.00020705138413356164 PT2 corrections: State 1: -0.06392103091006443 ± -0.06310312068541307 Hartree State 2: -0.12022078445115722 ± -0.11912021820945848 Hartree State 3: -0.11723800875899844 ± -0.11609526459815625 Hartree Selected 96 new determinants CIPHI Iteration 4: Current space size: 5211 determinants Energies (3 states): State 1: -76.11876181573628 Hartree State 2: -75.85115450227883 Hartree State 3: -75.82377886662019 Hartree ΔE (max): 6.590392922589672e-5 State 1: 3.667757324876675e-5 State 2: 6.38993324457715e-5 State 3: 6.590392922589672e-5 Generated 318 candidate determinants |T₂|²(PT2) = 1.2609115589047766e-5 Generated 748 candidate determinants |T₂|²(PT2) = 2.2271998490311256e-5 Generated 758 candidate determinants |T₂|²(PT2) = 1.927616637159596e-5 PT2 corrections: State 1: -0.16627922588685798 ± -0.16621247352938126 Hartree State 2: -0.23718266049269734 ± -0.23705940893466473 Hartree State 3: -0.24358160971604026 ± -0.24347290572101316 Hartree Selected 6 new determinants CIPHI Iteration 5: Current space size: 5217 determinants Energies (3 states): State 1: -76.11876589520001 Hartree State 2: -75.85115733454074 Hartree State 3: -75.82378183683272 Hartree ΔE (max): 4.079463735706668e-6 State 1: 4.079463735706668e-6 State 2: 2.8322619129994564e-6 State 3: 2.970212534592065e-6 Generated 38 candidate determinants |T₂|²(PT2) = 1.631402856465188e-6 Generated 28 candidate determinants |T₂|²(PT2) = 4.4086044793110216e-7 Generated 28 candidate determinants |T₂|²(PT2) = 5.114486555799946e-7 PT2 corrections: State 1: -0.16771877429410442 ± -0.16771033394577017 Hartree State 2: -0.2434988649181126 ± -0.24349642703942284 Hartree State 3: -0.24862639331829683 ± -0.24862359580857923 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 6: Current space size: 5217 determinants Energies (3 states): State 1: -76.11876589520226 Hartree State 2: -75.85115733454504 Hartree State 3: -75.82378183683593 Hartree ΔE (max): 4.291678123991005e-12 State 1: 2.2453150450019166e-12 State 2: 4.291678123991005e-12 State 3: 3.211653165635653e-12 ✓ Converged! max(ΔE) = 4.291678123991005e-12 < 1.0e-6 Final diagonalization with 5217 determinants... ====================================================================== CIPHI Complete! Electronic energies (3 states): State 1: -23.70356229069167 Hartree State 2: -23.43595373003445 Hartree State 3: -23.408578232325354 Hartree Nuclear repulsion: -52.41520360451059 Hartree Total energies: State 1: -76.11876589520226 Hartree State 2: -75.85115733454504 Hartree State 3: -75.82378183683593 Hartree Final space size: 5217 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.70356229069167, -23.43595373003445, -23.408578232325354] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 5217 determinants State 1: Generated 35798 candidate determinants |T₂|²(PT2) = 0.0002668624761113356 PT2 correction: -0.001472312236925124 ± -4.979685255127934e-9 Ha Total energy (VAR+PT2): -23.705034602928595 ± -4.979685255127934e-9 Ha ====================================================================== State 2: Generated 41536 candidate determinants |T₂|²(PT2) = 0.00036124391577178287 PT2 correction: -0.0019981527084423495 ± -3.804907644199323e-9 Ha Total energy (VAR+PT2): -23.43795188274289 ± -3.804907644199323e-9 Ha ====================================================================== State 3: Generated 41562 candidate determinants |T₂|²(PT2) = 0.00035735472938772247 PT2 correction: -0.0019687862344383166 ± -3.7410481831820374e-9 Ha Total energy (VAR+PT2): -23.410547018559793 ± -3.7410481831820374e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11876589520226 Ha PT2 correction: -0.001472312236925124 ± -4.979685255127934e-9 Ha Total (VAR+PT2): -76.12023820743919 ± -4.979685255127934e-9 Ha Final Energies (Excited States): State 2: -75.85315548725347 ± -3.804907644199323e-9 Ha State 3: -75.82575062307038 ± -3.7410481831820374e-9 Ha Time for CIPHI: 2.81 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: 2.86 ═══════════════════════════════════════════════════════════════ First run (3 states) - GS: -76.11876589520226 Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767959, -0.686086778499864, -0.5552650827547049, -0.49956172054110104] 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|: 0.19752314593679954 Initialization (Restart from stored determinants) Loading 5217 determinants from previous calculation Using stored CI coefficients as warm start Initial energies from restart: State 1: -76.11876589520222 Hartree State 2: -75.85115733454504 Hartree PT2-only mode: Skipping variational CIPHI iterations Final diagonalization with 5217 determinants... ====================================================================== CIPHI Complete! Electronic energies (2 states): State 1: -23.70356229069163 Hartree State 2: -23.435953730034445 Hartree Nuclear repulsion: -52.41520360451059 Hartree Total energies: State 1: -76.11876589520222 Hartree State 2: -75.85115733454504 Hartree Final space size: 5217 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.70356229069163, -23.435953730034445] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 5217 determinants State 1: Generated 35798 candidate determinants |T₂|²(PT2) = 0.0002668624761113394 PT2 correction: -0.0014723122369251324 ± -4.979685255127945e-9 Ha Total energy (VAR+PT2): -23.705034602928553 ± -4.979685255127945e-9 Ha ====================================================================== State 2: Generated 41536 candidate determinants |T₂|²(PT2) = 0.00036124391577178303 PT2 correction: -0.001998152708442348 ± -3.804907644199319e-9 Ha Total energy (VAR+PT2): -23.437951882742887 ± -3.804907644199319e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11876589520222 Ha PT2 correction: -0.0014723122369251324 ± -4.979685255127945e-9 Ha Total (VAR+PT2): -76.12023820743914 ± -4.979685255127945e-9 Ha Final Energies (Excited States): State 2: -75.85315548725347 ± -3.804907644199319e-9 Ha Time for CIPHI: 0.56 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: 0.56 ═══════════════════════════════════════════════════════════════ Restart (pt2_only, 2 states) - GS: -76.11876589520222 ✓ 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: [-1.3352463306767959, -0.686086778499864, -0.5552650827547049, -0.49956172054110104] 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|: 0.19752314593679954 Initialization (HF Reference) Starting from HF reference determinant HF reference energy: -75.980018088115 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1 determinants Energy: -75.980018088115 Hartree ΔE: 75.980018088115 Generated 380 candidate determinants |T₂|²(PT2) = 0.07302723925678567 PT2 correction: -0.17584744173038022 ± 0.0 Hartree Selected 306 new determinants CIPHI Iteration 2: Current space size: 307 determinants Energy: -76.1115252436856 Hartree ΔE: 0.13150715557060266 Generated 8382 candidate determinants |T₂|²(PT2) = 0.002507688214782652 PT2 correction: -0.008884424027952417 ± 0.0 Hartree Selected 61 new determinants CIPHI Iteration 3: Current space size: 368 determinants Energy: -76.11355592642482 Hartree ΔE: 0.002030682739217582 Generated 1448 candidate determinants |T₂|²(PT2) = 0.00043761086408546497 PT2 correction: -0.0276894871921601 ± -0.02584896155059586 Hartree Selected 6 new determinants CIPHI Iteration 4: Current space size: 374 determinants Energy: -76.11366586913248 Hartree ΔE: 0.00010994270765252168 Generated 30 candidate determinants |T₂|²(PT2) = 1.1624558184002599e-5 PT2 correction: -0.16423477217930477 ± -0.16417676968364459 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 5: Current space size: 374 determinants Energy: -76.11366586913248 Hartree ΔE: 0.0 ✓ Converged! max(ΔE) = 0.0 < 1.0e-6 Final diagonalization with 374 determinants... ====================================================================== CIPHI Complete! Electronic energy: -23.698462264621885 Hartree Nuclear repulsion: -52.41520360451059 Hartree Total energy: -76.11366586913248 Hartree Final space size: 374 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.698462264621885] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 374 determinants State 1: Generated 16929 candidate determinants |T₂|²(PT2) = 0.001428024477304348 PT2 correction: -0.007006918886831274 ± -2.6156536832078563e-10 Ha Total energy (VAR+PT2): -23.705469183508715 ± -2.6156536832078563e-10 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11366586913248 Ha PT2 correction: -0.007006918886831274 ± -2.6156536832078563e-10 Ha Total (VAR+PT2): -76.1206727880193 ± -2.6156536832078563e-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: 0.15 ═══════════════════════════════════════════════════════════════ Chain A (ε=2e-3): -76.11366586913248 Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767959, -0.686086778499864, -0.5552650827547049, -0.49956172054110104] 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|: 0.19752314593679954 Initialization (Restart from stored determinants) Loading 374 determinants from previous calculation Using stored CI coefficients as warm start Initial energies from restart: State 1: -76.11366586913248 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 374 determinants Energy: -76.11366586913248 Hartree ΔE: 76.11366586913248 Generated 11288 candidate determinants |T₂|²(PT2) = 0.001430403048575155 PT2 correction: -0.007009614442784343 ± 0.0 Hartree Selected 342 new determinants CIPHI Iteration 2: Current space size: 716 determinants Energy: -76.11624879429986 Hartree ΔE: 0.002582925167388339 Generated 3986 candidate determinants |T₂|²(PT2) = 0.0005071093625361121 PT2 correction: -0.020792994246895017 ± -0.01824753403555041 Hartree Selected 52 new determinants CIPHI Iteration 3: Current space size: 768 determinants Energy: -76.11647115935857 Hartree ΔE: 0.00022236505870409928 Generated 615 candidate determinants |T₂|²(PT2) = 7.884925050222833e-5 PT2 correction: -0.1623564094314107 ± -0.16197379409988383 Hartree Selected 4 new determinants CIPHI Iteration 4: Current space size: 772 determinants Energy: -76.11648962208933 Hartree ΔE: 1.8462730764667867e-5 Generated 52 candidate determinants |T₂|²(PT2) = 1.0030182967821358e-5 PT2 correction: -0.16676644173293617 ± -0.16671627607672596 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 5: Current space size: 772 determinants Energy: -76.11648962208933 Hartree ΔE: 0.0 ✓ Converged! max(ΔE) = 0.0 < 1.0e-6 Final diagonalization with 772 determinants... ====================================================================== CIPHI Complete! Electronic energy: -23.70128601757874 Hartree Nuclear repulsion: -52.41520360451059 Hartree Total energy: -76.11648962208933 Hartree Final space size: 772 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.70128601757874] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 772 determinants State 1: Generated 27877 candidate determinants |T₂|²(PT2) = 0.0007448260686394426 PT2 correction: -0.0038431586767890898 ± -1.932799746859917e-9 Ha Total energy (VAR+PT2): -23.705129176255532 ± -1.932799746859917e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11648962208933 Ha PT2 correction: -0.0038431586767890898 ± -1.932799746859917e-9 Ha Total (VAR+PT2): -76.12033278076612 ± -1.932799746859917e-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: 0.59 ═══════════════════════════════════════════════════════════════ Chain B (ε=1e-3): -76.11648962208933 Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767959, -0.686086778499864, -0.5552650827547049, -0.49956172054110104] 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|: 0.19752314593679954 Initialization (Restart from stored determinants) Loading 772 determinants from previous calculation Using stored CI coefficients as warm start Initial energies from restart: State 1: -76.11648962208933 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 772 determinants Energy: -76.11648962208933 Hartree ΔE: 76.11648962208933 Generated 16627 candidate determinants |T₂|²(PT2) = 0.0007821170717341348 PT2 correction: -0.004033641353443577 ± 0.0 Hartree Selected 985 new determinants CIPHI Iteration 2: Current space size: 1757 determinants Energy: -76.11863240799758 Hartree ΔE: 0.0021427859082479017 Generated 9047 candidate determinants |T₂|²(PT2) = 0.0002557649321898632 PT2 correction: -0.01805654351945417 ± -0.016685580750791542 Hartree Selected 76 new determinants CIPHI Iteration 3: Current space size: 1833 determinants Energy: -76.11870092505366 Hartree ΔE: 6.851705607857639e-5 Generated 697 candidate determinants |T₂|²(PT2) = 3.2699288648087054e-5 PT2 correction: -0.15853574284198743 ± -0.15836666866308943 Hartree Selected 6 new determinants CIPHI Iteration 4: Current space size: 1839 determinants Energy: -76.11870794244746 Hartree ΔE: 7.017393798491867e-6 Generated 72 candidate determinants |T₂|²(PT2) = 2.040117712445562e-6 PT2 correction: -0.16772967664272034 ± -0.16771698388726825 Hartree Selected 4 new determinants CIPHI Iteration 5: Current space size: 1843 determinants Energy: -76.11871251207998 Hartree ΔE: 4.569632523043765e-6 Generated 44 candidate determinants |T₂|²(PT2) = 1.9843449135240093e-6 PT2 correction: -0.1677328460570226 ± -0.16772120554385458 Hartree Selected 2 new determinants CIPHI Iteration 6: Current space size: 1845 determinants Energy: -76.11871481512944 Hartree ΔE: 2.3030494560316583e-6 Generated 32 candidate determinants |T₂|²(PT2) = 1.216647450275789e-6 PT2 correction: -0.1677297723809096 ± -0.1677231299728415 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 7: Current space size: 1845 determinants Energy: -76.11871481512938 Hartree ΔE: 5.684341886080802e-14 ✓ Converged! max(ΔE) = 5.684341886080802e-14 < 1.0e-6 Final diagonalization with 1845 determinants... ====================================================================== CIPHI Complete! Electronic energy: -23.703511210618796 Hartree Nuclear repulsion: -52.41520360451059 Hartree Total energy: -76.11871481512938 Hartree Final space size: 1845 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.703511210618796] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 1845 determinants State 1: Generated 35868 candidate determinants |T₂|²(PT2) = 0.00028181992773947416 PT2 correction: -0.0015227022485660346 ± -4.997058203702262e-9 Ha Total energy (VAR+PT2): -23.70503391286736 ± -4.997058203702262e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11871481512938 Ha PT2 correction: -0.0015227022485660346 ± -4.997058203702262e-9 Ha Total (VAR+PT2): -76.12023751737794 ± -4.997058203702262e-9 Ha Time for CIPHI: 0.63 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: 0.63 ═══════════════════════════════════════════════════════════════ Chain C (ε=5e-4): -76.11871481512938 ✓ Chain of restarts: energies improve monotonically -76.11366586913248 -> -76.11648962208933 -> -76.11871481512938 --- Test 9: Warm restart energy improvement --- Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767959, -0.686086778499864, -0.5552650827547049, -0.49956172054110104] 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): 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|: 0.19752314593679954 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: -76.08443736942577 Hartree (electronic: -23.669233764915184) State 2: -75.77445958882662 Hartree (electronic: -23.359255984316032) Small-space initial guess: Space size: 1000 determinants Initial energies (2 states): State 1: -76.08443736942577 Hartree State 2: -75.77445958882662 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 1000 determinants Energies (2 states): State 1: -76.08443736942576 Hartree State 2: -75.77445958439972 Hartree ΔE (max): 76.08443736942576 State 1: 76.08443736942576 State 2: 75.77445958439972 Generated 11718 candidate determinants |T₂|²(PT2) = 0.00965224412446213 Generated 11404 candidate determinants |T₂|²(PT2) = 0.025385126659727166 PT2 corrections: State 1: -0.03707098490509458 ± 0.0 Hartree State 2: -0.07840651995421906 ± 0.0 Hartree Selected 2941 new determinants CIPHI Iteration 2: Current space size: 3941 determinants Energies (2 states): State 1: -76.11786907274029 Hartree State 2: -75.8496860779809 Hartree ΔE (max): 0.07522649358118372 State 1: 0.033431703314533934 State 2: 0.07522649358118372 Generated 14939 candidate determinants |T₂|²(PT2) = 0.0004622378603871127 Generated 22808 candidate determinants |T₂|²(PT2) = 0.0006376486696052228 PT2 corrections: State 1: -0.002622896807347442 ± -3.666913163523535e-5 Hartree State 2: -0.0032475917340839566 ± -2.5564063231740568e-6 Hartree Selected 964 new determinants CIPHI Iteration 3: Current space size: 4905 determinants Energies (2 states): State 1: -76.11872513816307 Hartree State 2: -75.85099155561166 Hartree ΔE (max): 0.0013054776307512839 State 1: 0.0008560654227807163 State 2: 0.0013054776307512839 Generated 4483 candidate determinants |T₂|²(PT2) = 0.00014552141253662543 Generated 7910 candidate determinants |T₂|²(PT2) = 0.00021613458229417868 PT2 corrections: State 1: -0.06392103091051748 ± -0.06310312068580638 Hartree State 2: -0.08656115013215479 ± -0.08536499856505539 Hartree Selected 84 new determinants CIPHI Iteration 4: Current space size: 4989 determinants Energies (2 states): State 1: -76.11876181573635 Hartree State 2: -75.85105042047863 Hartree ΔE (max): 5.8864866971930496e-5 State 1: 3.667757327718846e-5 State 2: 5.8864866971930496e-5 Generated 318 candidate determinants |T₂|²(PT2) = 1.2609115590588539e-5 Generated 658 candidate determinants |T₂|²(PT2) = 2.1125721096167144e-5 PT2 corrections: State 1: -0.16627922588702762 ± -0.16621247352954416 Hartree State 2: -0.23755073479302258 ± -0.23743655759436405 Hartree Selected 10 new determinants CIPHI Iteration 5: Current space size: 4999 determinants Energies (2 states): State 1: -76.11876589519996 Hartree State 2: -75.85105862647296 Hartree ΔE (max): 8.205994333820854e-6 State 1: 4.079463607808975e-6 State 2: 8.205994333820854e-6 Generated 38 candidate determinants |T₂|²(PT2) = 1.631402856494043e-6 Generated 98 candidate determinants |T₂|²(PT2) = 2.1596868165907046e-6 PT2 corrections: State 1: -0.16771877429411816 ± -0.16771033394578383 Hartree State 2: -0.2432433608270034 ± -0.24323224660417422 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 6: Current space size: 4999 determinants Energies (2 states): State 1: -76.11876589520233 Hartree State 2: -75.85105862648368 Hartree ΔE (max): 1.071498445526231e-11 State 1: 2.3732127374387346e-12 State 2: 1.071498445526231e-11 ✓ Converged! max(ΔE) = 1.071498445526231e-11 < 1.0e-6 Final diagonalization with 4999 determinants... ====================================================================== CIPHI Complete! Electronic energies (2 states): State 1: -23.703562290691746 Hartree State 2: -23.435855021973094 Hartree Nuclear repulsion: -52.41520360451059 Hartree Total energies: State 1: -76.11876589520233 Hartree State 2: -75.85105862648368 Hartree Final space size: 4999 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.703562290691746, -23.435855021973094] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 4999 determinants State 1: Generated 35798 candidate determinants |T₂|²(PT2) = 0.00026686256055082964 PT2 correction: -0.0014723125986132377 ± -4.979684342101948e-9 Ha Total energy (VAR+PT2): -23.705034603290358 ± -4.979684342101948e-9 Ha ====================================================================== State 2: Generated 41174 candidate determinants |T₂|²(PT2) = 0.00038229517401158644 PT2 correction: -0.0020969606191860637 ± -3.38726046690508e-9 Ha Total energy (VAR+PT2): -23.43795198259228 ± -3.38726046690508e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11876589520233 Ha PT2 correction: -0.0014723125986132377 ± -4.979684342101948e-9 Ha Total (VAR+PT2): -76.12023820780094 ± -4.979684342101948e-9 Ha Final Energies (Excited States): State 2: -75.85315558710286 ± -3.38726046690508e-9 Ha Time for CIPHI: 1.96 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: 2.00 ═══════════════════════════════════════════════════════════════ Original - GS: -76.11876589520233, ω1: 0.26770726871865236 Number of orbitals: 12 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3352463306767959, -0.686086778499864, -0.5552650827547049, -0.49956172054110104] 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|: 0.19752314593679954 Initialization (Restart from stored determinants) Loading 4999 determinants from previous calculation Using stored CI coefficients as warm start Initial energies from restart: State 1: -76.11876589520216 Hartree State 2: -75.85105862648368 Hartree Iterative perturbative selection CIPHI Iteration 1: Current space size: 4999 determinants Energies (2 states): State 1: -76.11876589520216 Hartree State 2: -75.85105862648368 Hartree ΔE (max): 76.11876589520216 State 1: 76.11876589520216 State 2: 75.85105862648368 Generated 17151 candidate determinants |T₂|²(PT2) = 0.000300113136179818 Generated 23668 candidate determinants |T₂|²(PT2) = 0.0003584306392863795 PT2 corrections: State 1: -0.00162489725637615 ± 0.0 Hartree State 2: -0.0019328547088004798 ± 0.0 Hartree Selected 8 new determinants CIPHI Iteration 2: Current space size: 5007 determinants Energies (2 states): State 1: -76.11876984897545 Hartree State 2: -75.85106406155919 Hartree ΔE (max): 5.435075507875808e-6 State 1: 3.9537732874350695e-6 State 2: 5.435075507875808e-6 Generated 40 candidate determinants |T₂|²(PT2) = 1.7846761782659629e-6 Generated 50 candidate determinants |T₂|²(PT2) = 2.047675319269738e-6 PT2 corrections: State 1: -0.16771875488813243 ± -0.1677079672222421 Hartree State 2: -0.24280670047940892 ± -0.24279728178147045 Hartree Selected 2 new determinants CIPHI Iteration 3: Current space size: 5009 determinants Energies (2 states): State 1: -76.11877205759856 Hartree State 2: -75.85106406318198 Hartree ΔE (max): 2.20862311550718e-6 State 1: 2.20862311550718e-6 State 2: 1.6227943433477776e-9 Generated 34 candidate determinants |T₂|²(PT2) = 1.7347399144848625e-6 Generated 0 candidate determinants |T₂|²(PT2) = 0.0 PT2 corrections: State 1: -0.16770640683082752 ± -0.16769680003689624 Hartree State 2: -0.24355420706353761 ± -0.24355420706353761 Hartree Selected 0 new determinants Refresh perturbative selection: Remaining steps: 1 CIPHI Iteration 4: Current space size: 5009 determinants Energies (2 states): State 1: -76.11877205759868 Hartree State 2: -75.85106406318211 Hartree ΔE (max): 1.2789769243681803e-13 State 1: 1.1368683772161603e-13 State 2: 1.2789769243681803e-13 ✓ Converged! max(ΔE) = 1.2789769243681803e-13 < 1.0e-6 Final diagonalization with 5009 determinants... ====================================================================== CIPHI Complete! Electronic energies (2 states): State 1: -23.703568453088096 Hartree State 2: -23.43586045867152 Hartree Nuclear repulsion: -52.41520360451059 Hartree Total energies: State 1: -76.11877205759868 Hartree State 2: -75.85106406318211 Hartree Final space size: 5009 determinants ====================================================================== ====================================================================== Computing PT2 Perturbative Correction ====================================================================== Variational energy: [-23.703568453088096, -23.43586045867152] Ha Threshold ε_PT2: 1.0e-6 Variational space size: 5009 determinants State 1: Generated 35826 candidate determinants |T₂|²(PT2) = 0.00026575858062093235 PT2 correction: -0.0014662893207216354 ± -5.002835198964958e-9 Ha Total energy (VAR+PT2): -23.705034742408817 ± -5.002835198964958e-9 Ha ====================================================================== State 2: Generated 41216 candidate determinants |T₂|²(PT2) = 0.00038129452308726107 PT2 correction: -0.0020919668007239184 ± -3.4047909994687735e-9 Ha Total energy (VAR+PT2): -23.437952425472243 ± -3.4047909994687735e-9 Ha ====================================================================== Final Energies (Ground State with PT2): Variational: -76.11877205759868 Ha PT2 correction: -0.0014662893207216354 ± -5.002835198964958e-9 Ha Total (VAR+PT2): -76.1202383469194 ± -5.002835198964958e-9 Ha Final Energies (Excited States): State 2: -75.85315602998283 ± -3.4047909994687735e-9 Ha Time for CIPHI: 1.02 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: 1.02 ═══════════════════════════════════════════════════════════════ Warm restart - GS: -76.11877205759868, ω1: 0.26770799441656834 ✓ Warm restart: energy improved or maintained === CIPHI Store/Restart Tests Passed === Test Summary: | Pass Total Time CIPHI | 35 35 1m48.4s CIPHI - RHF Systems | 8 8 19.8s CIPHI - UHF Systems | 7 7 33.5s CIPHI - RHF Similarity-Transformed Systems | 3 3 5.6s CIPHI - Store/Restart | 17 17 47.1s 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 0.01 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: -74.964885110455 ═══════════════════════════════════════════════════════════════ 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: -74.96488511045499 ═══════════════════════════════════════════════════════════════ Number of orbitals: 6 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.2483121964260566, -0.5950857698513735, -0.44908315598109916, -0.3893432048523835] Time for fock matrix: 0.00 HF energy: -74.964885110455 Time for HF energy: 0.00 MP2 correlation energy: -0.039136095344 MP2 total energy: -75.004021205799 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 0.01 3 1.03071511 -0.05471789 0.00000000 3.14e-05 0.02 4 1.03132136 -0.05473911 0.00000000 6.26e-07 0.03 5 1.03129526 -0.05473962 0.00000000 3.33e-08 0.04 6 1.03132084 -0.05473964 0.00000000 1.89e-09 0.04 7 1.03130973 -0.05473964 0.00000000 2.39e-10 0.07 8 1.03131277 -0.05473964 0.00000000 6.74e-13 0.07 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00000000 |T2|²: 0.03131277 Time for total: 0.07 QV-CCD correlation energy: -0.054739641725 QV-CCD total energy: -75.019624752180 Time for CC: 0.07 Time for ground state CC: 0.08 ═══════════════════════════════════════════════════════════════ Number of orbitals: 6 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.2483121964260566, -0.5950857698513735, -0.44908315598109916, -0.3893432048523835] Time for fock matrix: 0.00 HF energy: -74.964885110455 Time for HF energy: 0.00 MP2 correlation energy: -0.039136095344 MP2 total energy: -75.004021205799 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 0.07 3 1.03121527 -0.05520725 0.00000000 4.62e-05 0.08 4 1.03209194 -0.05530698 0.00000000 2.00e-06 0.10 5 1.03215211 -0.05533071 0.00000000 1.62e-07 0.11 6 1.03219408 -0.05533990 0.00000000 2.64e-09 0.11 7 1.03219568 -0.05534038 0.00000000 1.14e-10 0.12 8 1.03219524 -0.05534042 0.00000000 6.98e-12 0.12 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00040921 |T2|²: 0.03178602 Time for total: 0.12 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: 0.12 Time for ground state CC: 0.13 ═══════════════════════════════════════════════════════════════ Number of orbitals: 6 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.2483121964260566, -0.5950857698513735, -0.44908315598109916, -0.3893432048523835] Time for fock matrix: 0.00 HF energy: -74.964885110455 Time for HF energy: 0.00 MP2 correlation energy: -0.039136095344 MP2 total energy: -75.004021205799 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 0.01 2 1.02446157 -0.05427447 0.00000000 1.39e-03 0.01 3 1.03113679 -0.05516990 0.00000000 3.14e-05 0.02 4 1.03168909 -0.05519090 0.00000000 4.41e-07 0.02 5 1.03168014 -0.05519123 0.00000000 4.52e-08 0.03 6 1.03169087 -0.05519127 0.00000000 1.29e-09 0.03 7 1.03168704 -0.05519127 0.00000000 3.95e-11 0.04 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00000000 |T2|²: 0.03168704 Time for total: 0.04 QV-DCD correlation energy: -0.055191270082 QV-DCD total energy: -75.020076380537 Time for CC: 0.04 Time for ground state CC: 0.04 ═══════════════════════════════════════════════════════════════ Number of orbitals: 6 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.2483121964260566, -0.5950857698513735, -0.44908315598109916, -0.3893432048523835] Time for fock matrix: 0.00 HF energy: -74.964885110455 Time for HF energy: 0.00 MP2 correlation energy: -0.039136095344 MP2 total energy: -75.004021205799 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 0.01 2 1.02454835 -0.05453290 0.00000000 1.46e-03 0.04 3 1.03164297 -0.05566698 0.00000000 4.70e-05 0.05 4 1.03248540 -0.05577284 0.00000000 1.64e-06 0.05 5 1.03254823 -0.05579303 0.00000000 2.19e-07 0.06 6 1.03258932 -0.05580424 0.00000000 3.20e-09 0.06 7 1.03259067 -0.05580472 0.00000000 1.25e-10 0.07 8 1.03259044 -0.05580477 0.00000000 8.40e-12 0.07 Save doubles amplitudes to file cc_amplitudes_2 |T1|²: 0.00041886 |T2|²: 0.03217158 Time for total: 0.08 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: 0.08 Time for ground state CC: 0.08 ═══════════════════════════════════════════════════════════════ Test Summary: | Pass Total Time QV-CC | 4 4 7.8s QV-CCD Closed-Shell Test | 4 4 7.7s ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 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 0.03 3 -76.02016204 -0.01308753 2.35e-03 0.05 4 -76.02126315 -0.00110111 4.84e-04 0.07 5 -76.02144128 -0.00017813 2.27e-05 0.10 6 -76.02145365 -0.00001237 1.86e-06 0.12 7 -76.02145510 -0.00000145 2.38e-08 0.14 8 -76.02145512 -0.00000002 8.11e-10 0.16 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: [-20.558150568175943, -1.3165583481018412, -0.6762066869198481, -0.5597323590764234, -0.490581728758676] 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: 0.52 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: -76.02145512433404 writing fcidump DF_HF_TEST.FCIDUMP Write fcidump DF_HF_TEST.FCIDUMP ═══════════════════════════════════════════════════════════════ Time for read fcidump: 0.07 Number of orbitals: 23 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3165583481018408, -0.6762066869198473, -0.5597323590764229, -0.4905817287586752] 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 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 0.01 2 1.05783275 -0.21848335 0.00020430 1.55e-03 0.02 3 1.06195415 -0.21911034 0.00005615 9.69e-05 0.04 4 1.06308152 -0.21914956 0.00001039 6.08e-06 0.05 5 1.06331094 -0.21915089 0.00000385 5.42e-07 0.06 6 1.06335544 -0.21915056 0.00000048 7.68e-08 0.08 7 1.06337186 -0.21915037 0.00000031 6.88e-09 0.09 8 1.06337609 -0.21915027 0.00000015 4.06e-10 0.11 9 1.06337692 -0.21915025 0.00000006 2.34e-11 0.12 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: 0.12 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: 0.20 ═══════════════════════════════════════════════════════════════ 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: [-20.558150568175943, -1.3165583481018412, -0.6762066869198481, -0.5597323590764234, -0.490581728758676] 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: -0.20472298302749695 Using tabulated Laplace points and weights for npoints=8 with Rtab = 8.0 for R = 8.104978738312996 SVD-basis size: 76 SVD-basis size: 31 Calculating intermediates... Starting guess energy: -0.20440708515209047 Iter SqNorm Energy DE Res Time 1 1.03942635 -0.21533121 -0.00021159 1.13e-02 0.79 2 1.04624457 -0.22011186 -0.00011074 9.28e-04 0.82 3 1.04995841 -0.22065832 0.00004129 2.48e-05 0.84 4 1.05054091 -0.22066481 0.00001405 9.84e-07 0.87 5 1.05063630 -0.22065564 0.00000213 4.57e-08 0.90 6 1.05064890 -0.22065384 0.00000042 1.82e-09 0.93 7 1.05065116 -0.22065357 0.00000008 2.54e-11 0.96 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: [-20.558150568175943, -1.3165583481018412, -0.6762066869198481, -0.5597323590764234, -0.490581728758676] 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: -0.20472298302749695 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 = 8.104978738312996 SVD-basis size: 76 SVD-basis size: 31 Calculating intermediates... Starting guess energy: -0.2047229830274968 Iter SqNorm Energy DE Res Time 1 1.05323930 -0.21601497 0.00035834 1.16e-02 0.16 2 1.05991622 -0.21983761 0.00005694 9.93e-04 0.37 3 1.06337984 -0.22029179 0.00006388 3.15e-05 0.40 4 1.06403054 -0.22028934 0.00002042 1.28e-06 0.42 5 1.06414371 -0.22027944 0.00000446 8.68e-08 0.45 6 1.06416782 -0.22027712 0.00000140 1.18e-08 0.47 7 1.06417496 -0.22027630 0.00000038 1.26e-09 0.50 8 1.06417751 -0.22027603 0.00000009 6.33e-11 0.54 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 0.01 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: -75.7919954470989 ═══════════════════════════════════════════════════════════════ 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 0.00 3 -76.03309749 -0.01382245 4.73e-03 0.01 4 -76.03470771 -0.00161022 1.84e-03 0.01 5 -76.03516798 -0.00046026 2.53e-05 0.01 6 -76.03517940 -0.00001142 2.19e-06 0.02 7 -76.03518061 -0.00000121 4.91e-08 0.02 8 -76.03518064 -0.00000003 1.44e-09 0.02 9 -76.03518064 -0.00000000 3.19e-11 0.02 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: -76.03518063983142 ═══════════════════════════════════════════════════════════════ Number of orbitals: 32 Occupied orbitals:[1, 2, 3, 4] Occupied orbital energies: [-1.3353047428625155, -0.6950246791380795, -0.5778689026450662, -0.5058022647236128] 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 0.02 2 1.06640118 -0.23428495 0.00052870 1.71e-03 0.05 3 1.07161968 -0.23501133 0.00019515 1.53e-04 0.09 4 1.07356433 -0.23504205 0.00002425 1.39e-05 0.11 5 1.07414944 -0.23504070 0.00001041 9.11e-07 0.14 6 1.07425997 -0.23503731 0.00000154 8.43e-08 0.17 7 1.07428949 -0.23503652 0.00000027 5.95e-09 0.19 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 0.00 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 0.01 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: -76.03568847448629 ═══════════════════════════════════════════════════════════════ 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: [-20.583674889414727, -1.3358025347463207, -0.6957397217246365, -0.5781289271510037, -0.5060717285119805] 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: -76.254831933892 ═══════════════════════════════════════════════════════════════ 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: -75.7919954470989 ═══════════════════════════════════════════════════════════════ 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: -75.7919954470989 ═══════════════════════════════════════════════════════════════ Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4, 5] Occupied β orbitals:[1, 2, 3] Occupied α orbital energies: [-1.5640344943393003, -0.8401058955232972, -0.7836660809233379, -0.7659036217616461, -0.16712997492169332] Occupied β orbital energies: [-1.3652459647084143, -0.794515627699639, -0.6904699134625957] 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 0.13 4 1.05715900 -0.18663977 0.00002625 1.98e-05 0.17 5 1.05769041 -0.18665624 -0.00000089 2.98e-06 0.21 6 1.05785690 -0.18665839 -0.00000077 2.90e-07 0.25 7 1.05787855 -0.18665856 -0.00000021 2.84e-08 0.31 8 1.05787729 -0.18665858 0.00000007 5.33e-09 0.35 9 1.05787468 -0.18665860 -0.00000006 2.73e-10 0.40 10 1.05787414 -0.18665861 -0.00000005 1.43e-11 0.44 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: 0.45 UDCSD correlation energy: -0.186658605405 UDCSD total energy: -75.978654052504 SCS-UDCSD total energy: -75.995213635982 Time for CC: 0.45 Time for ground state CC: 0.45 ═══════════════════════════════════════════════════════════════ 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 0.03 3 -75.62903932 -0.02546663 2.49e-02 0.05 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 0.12 8 -75.63312354 -0.00000053 4.55e-08 0.14 9 -75.63312356 -0.00000002 8.49e-10 0.16 10 -75.63312356 -0.00000000 1.38e-11 0.18 DF-UHF energy: -75.63312356180248 ═══════════════════════════════════════════════════════════════ 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: -75.63312356180249 writing fcidump DF_UHF_TEST.FCIDUMP Write fcidump DF_UHF_TEST.FCIDUMP ═══════════════════════════════════════════════════════════════ UHFTime for read fcidump: 0.27 Number of orbitals: 23 Occupied α orbitals:[1, 2, 3, 4] Occupied β orbitals:[1, 2, 3] Occupied α orbital energies: [-1.8882205683676228, -1.1881783875624605, -1.119824594405752, -1.0830297172847718] Occupied β orbital energies: [-1.7288848363920573, -1.1490978096547395, -1.0315491880581487] Time for fock matrix: 0.00 UHF energy: -75.633123561802 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 0.10 4 1.04792073 -0.17057536 0.00002104 2.53e-05 0.14 5 1.04833081 -0.17059635 -0.00000048 4.32e-06 0.17 6 1.04847194 -0.17060044 0.00000055 4.13e-07 0.22 7 1.04849395 -0.17060089 0.00000037 3.19e-08 0.25 8 1.04849638 -0.17060091 0.00000024 5.00e-09 0.29 9 1.04849655 -0.17060091 0.00000019 4.84e-10 0.33 10 1.04849658 -0.17060091 0.00000003 6.10e-11 0.37 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: 0.37 UCCSD correlation energy: -0.170600912256 UCCSD total energy: -75.803724474058 SCS-UCCSD total energy: -75.845049914693 Time for CC: 0.37 Time for ground state CC: 0.64 ═══════════════════════════════════════════════════════════════ Geometry: /home/pkgeval/.julia/packages/ElemCo/HTxfI/test/files/h2o.xyz Basis: Dict("ao" => "cc-pVDZ", "jkfit" => "cc-pvtz-jkfit", "mpfit" => "cc-pvdz-rifit") ====================================================================================== Information request received. A stacktrace will print followed by a 1.0 second profile. --trace-compile is enabled during profile collection. ====================================================================================== cmd: /opt/julia/bin/julia 208 running 1 of 1 signal (10): User defined signal 1 abstract_eval_basic_statement at ./../usr/share/julia/Compiler/src/abstractinterpretation.jl:4038:78 [inlined] abstract_eval_basic_statement at ./../usr/share/julia/Compiler/src/abstractinterpretation.jl:4012:4 [inlined] typeinf_local at ./../usr/share/julia/Compiler/src/abstractinterpretation.jl:4596:643 jfptr_typeinf_local_1.1 at /opt/julia/lib/julia/sys.so (unknown line) _jl_invoke at /source/src/gf.c:4125:23 [inlined] ijl_apply_generic at /source/src/gf.c:4351:12 typeinf at ./../usr/share/julia/Compiler/src/abstractinterpretation.jl:4874:135 typeinf_ext at ./../usr/share/julia/Compiler/src/typeinfer.jl:1537:123 typeinf_ext_toplevel at ./../usr/share/julia/Compiler/src/typeinfer.jl:1723:2 [inlined] typeinf_ext_toplevel at ./../usr/share/julia/Compiler/src/typeinfer.jl:1732:17 jfptr_typeinf_ext_toplevel_3.1 at /opt/julia/lib/julia/sys.so (unknown line) _jl_invoke at /source/src/gf.c:4125:23 [inlined] ijl_apply_generic at /source/src/gf.c:4351:12 jl_apply at /source/src/julia.h:2328:12 [inlined] jl_type_infer at /source/src/gf.c:463:35 jl_compile_method_internal at /source/src/gf.c:3652:24 _jl_invoke at /source/src/gf.c:4117:16 [inlined] ijl_apply_generic at /source/src/gf.c:4351:12 jl_apply at /source/src/julia.h:2328:12 [inlined] do_call at /source/src/interpreter.c:123:26 eval_value at /source/src/interpreter.c:243:16 eval_body at /source/src/interpreter.c:581:35 eval_body at /source/src/interpreter.c:550:21 eval_body at /source/src/interpreter.c:558:21 eval_body at /source/src/interpreter.c:558:21 eval_body at /source/src/interpreter.c:558:21 jl_interpret_toplevel_thunk at /source/src/interpreter.c:884:21 ijl_eval_thunk at /source/src/toplevel.c:768:18 jl_toplevel_eval_flex at /source/src/toplevel.c:712:26 jl_eval_toplevel_stmts at /source/src/toplevel.c:602:15 jl_toplevel_eval_flex at /source/src/toplevel.c:684:27 ijl_toplevel_eval at /source/src/toplevel.c:782:12 ijl_toplevel_eval_in at /source/src/toplevel.c:827:13 eval at ./boot.jl:517:3 include_string at ./loading.jl:3113:125 _jl_invoke at /source/src/gf.c:4125:23 [inlined] ijl_apply_generic at /source/src/gf.c:4351:12 _include at ./loading.jl:3173:35 include at ./Base.jl:327:3 IncludeInto at ./Base.jl:328:4 jfptr_IncludeInto_1.1 at /opt/julia/lib/julia/sys.so (unknown line) _jl_invoke at /source/src/gf.c:4125:23 [inlined] ijl_apply_generic at /source/src/gf.c:4351:12 macro expansion at /home/pkgeval/.julia/packages/ElemCo/HTxfI/test/runtests.jl:49:3 [inlined] macro expansion at /source/usr/share/julia/stdlib/v1.14/Test/src/Test.jl:2246:17 [inlined] top-level scope at /home/pkgeval/.julia/packages/ElemCo/HTxfI/test/runtests.jl:47:199 jl_invoke_oneshot at /source/src/gf.c:4160:23 ijl_eval_thunk at /source/src/toplevel.c:760:18 jl_toplevel_eval_flex at /source/src/toplevel.c:712:26 jl_eval_toplevel_stmts at /source/src/toplevel.c:602:15 jl_toplevel_eval_flex at /source/src/toplevel.c:684:27 ijl_toplevel_eval at /source/src/toplevel.c:782:12 ijl_toplevel_eval_in at /source/src/toplevel.c:827:13 eval at ./boot.jl:517:3 include_string at ./loading.jl:3113:125 _jl_invoke at /source/src/gf.c:4125:23 [inlined] ijl_apply_generic at /source/src/gf.c:4351:12 _include at ./loading.jl:3173:35 include at ./Base.jl:327:3 IncludeInto at ./Base.jl:328:4 jfptr_IncludeInto_1.1 at /opt/julia/lib/julia/sys.so (unknown line) _jl_invoke at /source/src/gf.c:4125:23 [inlined] ijl_apply_generic at /source/src/gf.c:4351:12 jl_apply at /source/src/julia.h:2328:12 [inlined] do_call at /source/src/interpreter.c:123:26 eval_value at /source/src/interpreter.c:243:16 eval_stmt_value at /source/src/interpreter.c:194:23 [inlined] eval_body at /source/src/interpreter.c:693:13 jl_interpret_toplevel_thunk at /source/src/interpreter.c:884:21 ijl_eval_thunk at /source/src/toplevel.c:768:18 jl_toplevel_eval_flex at /source/src/toplevel.c:712:26 jl_eval_toplevel_stmts at /source/src/toplevel.c:602:15 jl_toplevel_eval_flex at /source/src/toplevel.c:684:27 ijl_toplevel_eval at /source/src/toplevel.c:782:12 ijl_toplevel_eval_in at /source/src/toplevel.c:827:13 eval at ./boot.jl:517:3 exec_options at ./client.jl:318:353 _start at ./client.jl:593:35 jfptr__start_0.1 at /opt/julia/lib/julia/sys.so (unknown line) _jl_invoke at /source/src/gf.c:4125:23 [inlined] ijl_apply_generic at /source/src/gf.c:4351:12 jl_apply at /source/src/julia.h:2328:12 [inlined] true_main at /source/src/jlapi.c:971:29 jl_repl_entrypoint at /source/src/jlapi.c:1138:15 main at /source/cli/loader_exe.c:58:15 unknown function (ip: 0x7be31d673249) at /lib/x86_64-linux-gnu/libc.so.6 __libc_start_main at /lib/x86_64-linux-gnu/libc.so.6 (unknown line) unknown function (ip: 0x4010b8) at /workspace/srcdir/glibc-2.17/csu/../sysdeps/x86_64/start.S unknown function (ip: (nil)) at (unknown file) ============================================================== Profile collected. A report will print at the next yield point. Disabling --trace-compile ============================================================== ====================================================================================== Information request received. A stacktrace will print followed by a 1.0 second profile. --trace-compile is enabled during profile collection. ====================================================================================== cmd: /opt/julia/bin/julia 1 running 0 of 1 signal (10): User defined signal 1 epoll_pwait at /lib/x86_64-linux-gnu/libc.so.6 (unknown line) uv__io_poll at /workspace/srcdir/libuv/src/unix/linux.c:1404 uv_run at /workspace/srcdir/libuv/src/unix/core.c:430 ijl_task_get_next at /source/src/scheduler.c:457:34 wait at ./task.jl:1246:44 wait_forever at ./task.jl:1168:5 jfptr_wait_forever_0.1 at /opt/julia/lib/julia/sys.so (unknown line) _jl_invoke at /source/src/gf.c:4125:23 [inlined] ijl_apply_generic at /source/src/gf.c:4351:12 jl_apply at /source/src/julia.h:2328:12 [inlined] start_task at /source/src/task.c:1275:19 unknown function (ip: (nil)) at (unknown file) ============================================================== Profile collected. A report will print at the next yield point. Disabling --trace-compile ============================================================== ┌ Warning: There were no samples collected in one or more groups. │ This may be due to idle threads, or you may need to run your │ program longer (perhaps by running it multiple times), │ or adjust the delay between samples with `Profile.init()`. └ @ Profile /opt/julia/share/julia/stdlib/v1.14/Profile/src/Profile.jl:1361 Overhead ╎ [+additional indent] Count File:Line Function ========================================================= Thread 1 (default) Task 0x00007b2a3820aef0 Total snapshots: 425. Utilization: 0% ╎425 @Base/task.jl:1168 wait_forever() 424╎ 425 @Base/task.jl:1246 wait() [208] signal 15: Terminated in expression starting at /home/pkgeval/.julia/packages/ElemCo/HTxfI/test/df_mcscf.jl:3 apply_cl at /source/src/flisp/flisp.c:1763:13 _applyn at /source/src/flisp/flisp.c:679:13 fl_map1 at /source/src/flisp/flisp.c:2204:13 [inlined] fl_map1 at /source/src/flisp/flisp.c:2192:9 apply_cl at /source/src/flisp/flisp.c:1174:31 do_trycatch at /source/src/flisp/flisp.c:895:13 apply_cl at /source/src/flisp/flisp.c:1804:26 do_trycatch at /source/src/flisp/flisp.c:895:13 apply_cl at /source/src/flisp/flisp.c:1804:26 _applyn at /source/src/flisp/flisp.c:679:13 fl_applyn at /source/src/flisp/flisp.c:719:17 jl_fl_lower at /source/src/ast.c:1210:17 generated_body_to_codeinfo at ./expr.jl:1811:25 GeneratedFunctionStub at ./expr.jl:1849:57 _jl_invoke at /source/src/gf.c:4125:23 [inlined] ijl_apply_generic at /source/src/gf.c:4351:12 jl_call_staged at /source/src/method.c:729:24 ijl_code_for_staged at /source/src/method.c:802:14 call_get_staged at ./../usr/share/julia/Compiler/src/utilities.jl:0 [inlined] get_staged at ./../usr/share/julia/Compiler/src/utilities.jl:88:26 retrieve_code_info at ./../usr/share/julia/Compiler/src/utilities.jl:121:19 PkgEval terminated after 2725.82s: test duration exceeded the time limit