Package evaluation to test JenaAtomicCalculator on Julia 1.14.0-DEV.3155 (07edee4e4c*) started at 2026-09-11T04:48:09.988 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Activating project at `~/.julia/environments/v1.14` Set-up completed after 15.63s ################################################################################ # Installation # Installing JenaAtomicCalculator... Resolving package versions... Installed JenaAtomicCalculator ─ v0.6.0 Updating `~/.julia/environments/v1.14/Project.toml` [830ae420] + JenaAtomicCalculator v0.6.0 Updating `~/.julia/environments/v1.14/Manifest.toml` [66dad0bd] + AliasTables v1.1.3 [4c555306] + ArrayLayouts v1.12.2 [093aae92] + BSplineKit v0.19.2 [aae01518] + BandedMatrices v1.12.0 [35d6a980] + ColorSchemes v3.31.0 [3da002f7] + ColorTypes v0.12.1 [c3611d14] + ColorVectorSpace v0.11.0 [5ae59095] + Colors v0.13.1 [bbf7d656] + CommonSubexpressions v0.3.1 [f70d9fcc] + CommonWorldInvalidations v1.2.2 [34da2185] + Compat v4.18.1 [d38c429a] + Contour v0.6.3 [667455a9] + Cubature v1.5.1 [9a962f9c] + DataAPI v1.16.0 ⌅ [864edb3b] + DataStructures v0.18.22 [8bb1440f] + DelimitedFiles v1.9.1 [39dd38d3] + Dierckx v0.5.4 [163ba53b] + DiffResults v1.1.0 [b552c78f] + DiffRules v1.16.0 [ffbed154] + DocStringExtensions v0.9.5 [c87230d0] + FFMPEG v0.4.5 [442a2c76] + FastGaussQuadrature v1.3.0 [5789e2e9] + FileIO v1.20.0 [1a297f60] + FillArrays v1.17.0 ⌅ [53c48c17] + FixedPointNumbers v0.8.6 [1fa38f19] + Format v1.3.7 [c58ffaec] + FortranFiles v0.6.2 [f6369f11] + ForwardDiff v1.4.5 [28b8d3ca] + GR v0.73.27 [92c85e6c] + GSL v1.0.1 [a0844989] + Gamma v1.2.0 [d54b0c1a] + GaussQuadrature v0.5.8 [f0d1745a] + HalfIntegers v1.6.0 [076d061b] + HashArrayMappedTries v0.2.0 [34004b35] + HypergeometricFunctions v0.3.30 [615f187c] + IfElse v0.1.1 [18e54dd8] + IntegerMathUtils v0.1.4 [92d709cd] + IrrationalConstants v0.2.6 ⌅ [033835bb] + JLD2 v0.5.15 [1019f520] + JLFzf v0.1.11 [692b3bcd] + JLLWrappers v1.8.0 [682c06a0] + JSON v1.8.0 [830ae420] + JenaAtomicCalculator v0.6.0 [8ac3fa9e] + LRUCache v1.6.2 [b964fa9f] + LaTeXStrings v1.4.1 [23fbe1c1] + Latexify v0.16.12 [2ab3a3ac] + LogExpFunctions v1.0.1 [1914dd2f] + MacroTools v0.5.16 [442fdcdd] + Measures v0.3.3 [e1d29d7a] + Missings v1.2.0 [77ba4419] + NaNMath v1.1.4 ⌅ [bac558e1] + OrderedCollections v1.8.2 [69de0a69] + Parsers v3.0.0 [ccf2f8ad] + PlotThemes v3.3.0 [995b91a9] + PlotUtils v1.4.4 [91a5bcdd] + Plots v1.41.7 [aea7be01] + PrecompileTools v1.3.4 [21216c6a] + Preferences v1.5.2 [27ebfcd6] + Primes v0.5.7 [92933f4c] + ProgressMeter v1.11.0 [43287f4e] + PtrArrays v1.4.0 [1fd47b50] + QuadGK v2.11.3 [308eb6b3] + RationalRoots v0.2.1 [3cdcf5f2] + RecipesBase v1.3.4 [01d81517] + RecipesPipeline v0.6.12 [189a3867] + Reexport v1.2.2 [05181044] + RelocatableFolders v1.0.1 [ae029012] + Requires v1.3.1 [431bcebd] + SciMLPublic v1.3.0 [7e506255] + ScopedValues v1.6.2 [6c6a2e73] + Scratch v1.3.0 [992d4aef] + Showoff v1.1.1 [a2af1166] + SortingAlgorithms v1.2.3 [276daf66] + SpecialFunctions v2.9.0 [860ef19b] + StableRNGs v1.0.4 [aedffcd0] + Static v1.4.6 [90137ffa] + StaticArrays v1.9.20 [1e83bf80] + StaticArraysCore v1.4.4 [10745b16] + Statistics v1.11.5 [82ae8749] + StatsAPI v1.8.0 [2913bbd2] + StatsBase v0.34.13 [ec057cc2] + StructUtils v2.8.5 ⌅ [123dc426] + SymEngine v0.12.0 [62fd8b95] + TensorCore v0.1.1 [3bb67fe8] + TranscodingStreams v0.11.3 [1cfade01] + UnicodeFun v0.4.1 [41fe7b60] + Unzip v0.2.0 [9f57e263] + WignerSymbols v2.0.0 [6e34b625] + Bzip2_jll v1.0.9+0 [83423d85] + Cairo_jll v1.18.7+0 [7bc98958] + Cubature_jll v1.0.5+0 [ee1fde0b] + Dbus_jll v1.16.2+0 [cd4c43a9] + Dierckx_jll v0.2.0+0 [2702e6a9] + EpollShim_jll v0.0.20230411+1 [2e619515] + Expat_jll v2.8.4+0 ⌅ [b22a6f82] + FFMPEG_jll v8.1.2+0 [a3f928ae] + Fontconfig_jll v2.17.1+0 [d7e528f0] + FreeType2_jll v2.14.3+1 [559328eb] + FriBidi_jll v1.0.17+0 [0656b61e] + GLFW_jll v3.5.1+0 [d2c73de3] + GR_jll v0.73.27+0 [1b77fbbe] + GSL_jll v2.8.1+0 ⌅ [b0724c58] + GettextRuntime_jll v0.22.4+0 [61579ee1] + Ghostscript_jll v9.55.1+0 [7746bdde] + Glib_jll v2.88.3+0 [3b182d85] + Graphite2_jll v1.3.16+0 [2e76f6c2] + HarfBuzz_jll v100.14004.0+0 [aacddb02] + JpegTurbo_jll v3.2.0+1 [c1c5ebd0] + LAME_jll v3.100.3+0 [88015f11] + LERC_jll v4.2.0+0 [1d63c593] + LLVMOpenMP_jll v22.1.7+0 ⌅ [e9f186c6] + Libffi_jll v3.4.7+0 [7e76a0d4] + Libglvnd_jll v1.7.1+1 [94ce4f54] + Libiconv_jll v1.18.0+0 [4b2f31a3] + Libmount_jll v2.42.0+0 [89763e89] + Libtiff_jll v4.7.3+0 [38a345b3] + Libuuid_jll v2.42.0+0 [2ce0c516] + MPC_jll v1.4.1+0 [e7412a2a] + Ogg_jll v1.3.6+0 [efe28fd5] + OpenSpecFun_jll v0.5.6+0 [91d4177d] + Opus_jll v1.6.1+0 [36c8627f] + Pango_jll v1.58.2+0 [30392449] + Pixman_jll v0.46.4+0 [c0090381] + Qt6Base_jll v6.10.2+2 [629bc702] + Qt6Declarative_jll v6.10.2+2 [ce943373] + Qt6ShaderTools_jll v6.10.2+1 [6de9746b] + Qt6Svg_jll v6.10.2+0 [e99dba38] + Qt6Wayland_jll v6.10.2+1 [3428059b] + SymEngine_jll v0.12.0+0 [a44049a8] + Vulkan_Loader_jll v1.3.243+0 [a2964d1f] + Wayland_jll v1.24.0+0 [ffd25f8a] + XZ_jll v5.8.3+0 [f67eecfb] + Xorg_libICE_jll v1.1.2+0 [c834827a] + Xorg_libSM_jll v1.2.6+0 [4f6342f7] + Xorg_libX11_jll v1.8.13+0 [0c0b7dd1] + Xorg_libXau_jll v1.0.13+0 [935fb764] + Xorg_libXcursor_jll v1.2.4+0 [a3789734] + Xorg_libXdmcp_jll v1.1.6+0 [1082639a] + Xorg_libXext_jll v1.3.8+0 [d091e8ba] + Xorg_libXfixes_jll v6.0.2+0 [a51aa0fd] + Xorg_libXi_jll v1.8.4+0 [d1454406] + Xorg_libXinerama_jll v1.1.7+0 [ec84b674] + Xorg_libXrandr_jll v1.5.6+0 [ea2f1a96] + Xorg_libXrender_jll v0.9.12+0 [a65dc6b1] + Xorg_libpciaccess_jll v0.19.0+0 [c7cfdc94] + Xorg_libxcb_jll v1.17.1+0 [cc61e674] + Xorg_libxkbfile_jll v1.2.0+0 [e920d4aa] + Xorg_xcb_util_cursor_jll v0.1.6+0 [12413925] + Xorg_xcb_util_image_jll v0.4.1+0 [2def613f] + Xorg_xcb_util_jll v0.4.1+0 [975044d2] + Xorg_xcb_util_keysyms_jll v0.4.1+0 [0d47668e] + Xorg_xcb_util_renderutil_jll v0.3.10+0 [c22f9ab0] + Xorg_xcb_util_wm_jll v0.4.2+0 [35661453] + Xorg_xkbcomp_jll v1.4.7+0 [33bec58e] + Xorg_xkeyboard_config_jll v2.47.0+2 [c5fb5394] + Xorg_xtrans_jll v1.6.0+0 [35ca27e7] + eudev_jll v3.2.14+0 ⌅ [214eeab7] + fzf_jll v0.61.1+0 [a4ae2306] + libaom_jll v3.14.1+0 [0ac62f75] + libass_jll v0.17.5+0 [1183f4f0] + libdecor_jll v0.2.2+0 [8e53e030] + libdrm_jll v2.4.134+0 [2db6ffa8] + libevdev_jll v1.13.4+0 [f638f0a6] + libfdk_aac_jll v2.0.4+0 [36db933b] + libinput_jll v1.28.1+0 [b53b4c65] + libpng_jll v1.6.58+0 [9a156e7d] + libva_jll v2.23.0+0 [f27f6e37] + libvorbis_jll v1.3.8+0 [009596ad] + mtdev_jll v1.1.7+0 ⌅ [1270edf5] + x264_jll v10164.0.1+0 [dfaa095f] + x265_jll v4.1.0+0 [d8fb68d0] + xkbcommon_jll v1.13.0+0 [0dad84c5] + ArgTools v1.2.0 [56f22d72] + Artifacts v1.11.0 [2a0f44e3] + Base64 v1.11.0 [ade2ca70] + Dates v1.11.0 [8ba89e20] + Distributed v1.12.0 [f43a241f] + Downloads v1.7.0 [7b1f6079] + FileWatching v1.11.0 [b77e0a4c] + InteractiveUtils v1.11.0 [ac6e5ff7] + JuliaSyntaxHighlighting v1.13.0 [b27032c2] + LibCURL v1.0.0 [76f85450] + LibGit2 v1.11.0 [8f399da3] + Libdl v1.11.0 [37e2e46d] + LinearAlgebra v1.14.0 [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 [3fa0cd96] + REPL v1.11.0 [9a3f8284] + Random v1.11.0 [ea8e919c] + SHA v1.13.0 [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 v1.5.7+0 [781609d7] + GMP_jll v6.3.0+5 [deac9b47] + LibCURL_jll v8.22.0+0 [e37daf67] + LibGit2_jll v1.9.7+0 [29816b5a] + LibSSH2_jll v1.11.104+0 [3a97d323] + MPFR_jll v4.2.2+1 [14a3606d] + MozillaCACerts_jll v2026.8.13 [4536629a] + OpenBLAS_jll v0.3.34+0 [05823500] + OpenLibm_jll v0.8.8+0 [458c3c95] + OpenSSL_jll v3.5.8+0 [efcefdf7] + PCRE2_jll v10.48.0+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 v1.70.0+0 [3f19e933] + p7zip_jll v17.8.2+0 Info Packages marked with ⌅ have new versions available but compatibility constraints restrict them from upgrading. To see why use `status --outdated -m` Installation completed after 6.19s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompiling project... 4.4 s ✓ SymEngine 17.8 s ✓ Plots → FileIOExt 2.2 s ✓ Latexify → SymEngineExt Welcome to JenaAtomicCalculator (JAC): A community approach to the computation of atomic structures, cascades and time evolutions [(C) Copyright by Stephan Fritzsche, Jena (2018-2026)]. 64.4 s ✓ JenaAtomicCalculator 4 dependencies successfully precompiled in 90 seconds. 223 already precompiled. 1 dependency had output during precompilation: ┌ JenaAtomicCalculator │ Welcome to JenaAtomicCalculator (JAC): A community approach to the computation of atomic structures, cascades and time evolutions [(C) Copyright by Stephan Fritzsche, Jena (2018-2026)]. └ Precompilation completed after 107.43s ################################################################################ # Testing # Testing JenaAtomicCalculator Status `/tmp/jl_XvKYNW/Project.toml` [093aae92] BSplineKit v0.19.2 [667455a9] Cubature v1.5.1 ⌅ [864edb3b] DataStructures v0.18.22 [8bb1440f] DelimitedFiles v1.9.1 [39dd38d3] Dierckx v0.5.4 [442a2c76] FastGaussQuadrature v1.3.0 [c58ffaec] FortranFiles v0.6.2 [92c85e6c] GSL v1.0.1 [d54b0c1a] GaussQuadrature v0.5.8 [34004b35] HypergeometricFunctions v0.3.30 ⌅ [033835bb] JLD2 v0.5.15 [830ae420] JenaAtomicCalculator v0.6.0 [91a5bcdd] Plots v1.41.7 [92933f4c] ProgressMeter v1.11.0 [1fd47b50] QuadGK v2.11.3 [3cdcf5f2] RecipesBase v1.3.4 [276daf66] SpecialFunctions v2.9.0 ⌅ [123dc426] SymEngine v0.12.0 [9f57e263] WignerSymbols v2.0.0 [ade2ca70] Dates v1.11.0 [8ba89e20] Distributed v1.12.0 [37e2e46d] LinearAlgebra v1.14.0 [de0858da] Printf v1.11.0 [8dfed614] Test v1.11.0 Status `/tmp/jl_XvKYNW/Manifest.toml` [66dad0bd] AliasTables v1.1.3 [4c555306] ArrayLayouts v1.12.2 [093aae92] BSplineKit v0.19.2 [aae01518] BandedMatrices v1.12.0 [35d6a980] ColorSchemes v3.31.0 [3da002f7] ColorTypes v0.12.1 [c3611d14] ColorVectorSpace v0.11.0 [5ae59095] Colors v0.13.1 [bbf7d656] CommonSubexpressions v0.3.1 [f70d9fcc] CommonWorldInvalidations v1.2.2 [34da2185] Compat v4.18.1 [d38c429a] Contour v0.6.3 [667455a9] Cubature v1.5.1 [9a962f9c] DataAPI v1.16.0 ⌅ [864edb3b] DataStructures v0.18.22 [8bb1440f] DelimitedFiles v1.9.1 [39dd38d3] Dierckx v0.5.4 [163ba53b] DiffResults v1.1.0 [b552c78f] DiffRules v1.16.0 [ffbed154] DocStringExtensions v0.9.5 [c87230d0] FFMPEG v0.4.5 [442a2c76] FastGaussQuadrature v1.3.0 [5789e2e9] FileIO v1.20.0 [1a297f60] FillArrays v1.17.0 ⌅ [53c48c17] FixedPointNumbers v0.8.6 [1fa38f19] Format v1.3.7 [c58ffaec] FortranFiles v0.6.2 [f6369f11] ForwardDiff v1.4.5 [28b8d3ca] GR v0.73.27 [92c85e6c] GSL v1.0.1 [a0844989] Gamma v1.2.0 [d54b0c1a] GaussQuadrature v0.5.8 [f0d1745a] HalfIntegers v1.6.0 [076d061b] HashArrayMappedTries v0.2.0 [34004b35] HypergeometricFunctions v0.3.30 [615f187c] IfElse v0.1.1 [18e54dd8] IntegerMathUtils v0.1.4 [92d709cd] IrrationalConstants v0.2.6 ⌅ [033835bb] JLD2 v0.5.15 [1019f520] JLFzf v0.1.11 [692b3bcd] JLLWrappers v1.8.0 [682c06a0] JSON v1.8.0 [830ae420] JenaAtomicCalculator v0.6.0 [8ac3fa9e] LRUCache v1.6.2 [b964fa9f] LaTeXStrings v1.4.1 [23fbe1c1] Latexify v0.16.12 [2ab3a3ac] LogExpFunctions v1.0.1 [1914dd2f] MacroTools v0.5.16 [442fdcdd] Measures v0.3.3 [e1d29d7a] Missings v1.2.0 [77ba4419] NaNMath v1.1.4 ⌅ [bac558e1] OrderedCollections v1.8.2 [69de0a69] Parsers v3.0.0 [ccf2f8ad] PlotThemes v3.3.0 [995b91a9] PlotUtils v1.4.4 [91a5bcdd] Plots v1.41.7 [aea7be01] PrecompileTools v1.3.4 [21216c6a] Preferences v1.5.2 [27ebfcd6] Primes v0.5.7 [92933f4c] ProgressMeter v1.11.0 [43287f4e] PtrArrays v1.4.0 [1fd47b50] QuadGK v2.11.3 [308eb6b3] RationalRoots v0.2.1 [3cdcf5f2] RecipesBase v1.3.4 [01d81517] RecipesPipeline v0.6.12 [189a3867] Reexport v1.2.2 [05181044] RelocatableFolders v1.0.1 [ae029012] Requires v1.3.1 [431bcebd] SciMLPublic v1.3.0 [7e506255] ScopedValues v1.6.2 [6c6a2e73] Scratch v1.3.0 [992d4aef] Showoff v1.1.1 [a2af1166] SortingAlgorithms v1.2.3 [276daf66] SpecialFunctions v2.9.0 [860ef19b] StableRNGs v1.0.4 [aedffcd0] Static v1.4.6 [90137ffa] StaticArrays v1.9.20 [1e83bf80] 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Testing Running tests... Perform tests on the JAC program; this may take a while .... testMethod_Wigner_3j():: [OK] testMethod_HydrogenicRates():: [OK] Test the orthonormality of a converged SCF orbital set: -------------------------------------------------------- (Re-) Define the standard grid with 1834 grid points. >>> Grid check: these subshells are carried at one of the two hydrogenic charges but not the >>> other, so the box is near its limit for them: 3s_1/2 (bare 2.1e-11, screened 2.4e-03) >>> The present box is r_max = 30.0 a.u.; about 66.0 a.u. would suit them comfortably. > SCF interation 1 [AL]: >> Refine 1s_1/2 orbital with mean occ = 2.0 ... overlap = 0.9974660182335621 acc = 0.0025339817664379316 ... >> Refine 2s_1/2 orbital with mean occ = 0.25 ... overlap = 0.9269914670430902 acc = 0.07300853295690979 ... >> Refine 3s_1/2 orbital with mean occ = 0.25 ... overlap = 0.8215505702505165 acc = 0.17844942974948352 ... >> Refine 3d_3/2 orbital with mean occ = 0.25 ... overlap = 0.8265913688476008 acc = 0.17340863115239924 ... >> Refine 3d_5/2 orbital with mean occ = 0.25 ... overlap = 0.8265959577261166 acc = 0.1734040422738834 ... >> Total energy = -7.217908825590208 orbital-conv = 0.7941490078302742 orbital-acc = 0.2058509921697258 orbital-step = 6.416e-01 (3s_1/2) > SCF interation 2 [AL]: >> Refine 1s_1/2 orbital with mean occ = 2.0 ... overlap = 0.9993209402439004 acc = 0.0006790597560996092 ... >> Refine 2s_1/2 orbital with mean occ = 0.25 ... overlap = 0.9706525045689888 acc = 0.029347495431011228 ... >> Refine 3s_1/2 orbital with mean occ = 0.25 ... overlap = 0.9522560437286083 acc = 0.04774395627139172 ... >> Refine 3d_3/2 orbital with mean occ = 0.25 ... overlap = 0.9556812154726781 acc = 0.04431878452732185 ... >> Refine 3d_5/2 orbital with mean occ = 0.25 ... overlap = 0.9556824151176884 acc = 0.044317584882311634 ... >> Total energy = -7.32497328743659 orbital-conv = 0.873640118206381 orbital-acc = 0.126359881793619 orbital-step = 5.027e-01 (3s_1/2) > SCF interation 3 [AL]: >> Refine 1s_1/2 orbital with mean occ = 2.0 ... overlap = 0.9999661862047414 acc = 3.3813795258574864e-5 ... >> Refine 2s_1/2 orbital with mean occ = 0.25 ... overlap = 0.9964901314658213 acc = 0.003509868534178673 ... >> Refine 3s_1/2 orbital with mean occ = 0.25 ... overlap = 0.9962918070141712 acc = 0.0037081929858288065 ... >> Refine 3d_3/2 orbital with mean occ = 0.25 ... overlap = 0.9980127079166141 acc = 0.001987292083385883 ... >> Refine 3d_5/2 orbital with mean occ = 0.25 ... overlap = 0.9980127695650163 acc = 0.001987230434983722 ... >> Total energy = -7.332317511931938 orbital-conv = 0.9861789322859463 orbital-acc = 0.01382106771405367 orbital-step = 1.663e-01 (3s_1/2) > SCF interation 4 [AL]: >> Refine 1s_1/2 orbital with mean occ = 2.0 ... overlap = 0.9999977099822119 acc = 2.290017788064702e-6 ... >> Refine 2s_1/2 orbital with mean occ = 0.25 ... overlap = 0.9997988879081009 acc = 0.00020111209189910273 ... >> Refine 3s_1/2 orbital with mean occ = 0.25 ... overlap = 0.9999000019238808 acc = 9.999807611915656e-5 ... >> Refine 3d_3/2 orbital with mean occ = 0.25 ... overlap = 0.9999999926696512 acc = 7.330348772427442e-9 ... >> Refine 3d_5/2 orbital with mean occ = 0.25 ... overlap = 0.9999999926756223 acc = 7.3243776599341e-9 ... >> Total energy = -7.332474309623676 orbital-conv = 0.9996036753567903 orbital-acc = 0.00039632464320971117 orbital-step = 2.815e-02 (3s_1/2) > SCF interation 5 [AL]: >> Refine 1s_1/2 orbital with mean occ = 2.0 ... overlap = 0.9999995208692428 acc = 4.791307571805348e-7 ... >> Refine 2s_1/2 orbital with mean occ = 0.25 ... overlap = 0.9999679947135856 acc = 3.200528641444933e-5 ... >> Refine 3s_1/2 orbital with mean occ = 0.25 ... overlap = 0.9999908734842765 acc = 9.12651572348988e-6 ... >> Refine 3d_3/2 orbital with mean occ = 0.25 ... overlap = 0.9999960500398679 acc = 3.949960132088037e-6 ... >> Refine 3d_5/2 orbital with mean occ = 0.25 ... overlap = 0.9999960501088345 acc = 3.949891165477837e-6 ... >> Total energy = -7.332500154956176 orbital-conv = 0.9999018586701215 orbital-acc = 9.814132987850943e-5 orbital-step = 1.401e-02 (3s_1/2) > SCF interation 6 [AL]: >> Refine 1s_1/2 orbital with mean occ = 2.0 ... overlap = 0.9999999719646899 acc = 2.8035310073448727e-8 ... >> Refine 2s_1/2 orbital with mean occ = 0.25 ... overlap = 0.9999989883547409 acc = 1.0116452591191205e-6 ... >> Refine 3s_1/2 orbital with mean occ = 0.25 ... overlap = 0.9999995313443187 acc = 4.686556812627529e-7 ... >> Refine 3d_3/2 orbital with mean occ = 0.25 ... overlap = 0.9999999691197906 acc = 3.0880209389572144e-8 ... >> Refine 3d_5/2 orbital with mean occ = 0.25 ... overlap = 0.9999999691180974 acc = 3.0881902590707e-8 ... >> Total energy = -7.332501462466137 orbital-conv = 0.9999985005480992 orbital-acc = 1.4994519007549556e-6 orbital-step = 1.732e-03 (3s_1/2) > SCF interation 7 [AL]: >> Refine 1s_1/2 orbital with mean occ = 2.0 ... overlap = 0.9999999928401118 acc = 7.159888237850964e-9 ... >> Refine 2s_1/2 orbital with mean occ = 0.25 ... overlap = 0.9999998208590251 acc = 1.7914097494298176e-7 ... >> Refine 3s_1/2 orbital with mean occ = 0.25 ... overlap = 0.9999998867327813 acc = 1.1326721871540713e-7 ... >> Refine 3d_3/2 orbital with mean occ = 0.25 ... overlap = 0.9999999598564502 acc = 4.0143549817628355e-8 ... >> Refine 3d_5/2 orbital with mean occ = 0.25 ... overlap = 0.9999999598562554 acc = 4.0143744550746874e-8 ... >> Total energy = -7.332502030051942 orbital-conv = 0.9999991613205647 orbital-acc = 8.38679435344325e-7 orbital-step = 1.295e-03 (3s_1/2) >> [AL] converged after 7 iterations: overlap defect 8.39e-07 < accuracyScf = 1.00e-06, with the orbitals still moving by 1.30e-03 (3s_1/2). >>> BOX TOO SMALL: these converged orbitals still carry density where the box ends, so they are >>> cut off rather than decayed: 3s_1/2 reaches 29.59 a.u. of a 30.0 a.u. box (extent/box = 0.985) 3d_3/2 reaches 29.79 a.u. of a 30.0 a.u. box (extent/box = 0.992) 3d_5/2 reaches 29.79 a.u. of a 30.0 a.u. box (extent/box = 0.992) >>> Use Basics.recommendedGrid(configs, nm) to have the box matched, or Radial.Grid(grid; rbox=..) Worst same-kappa deviation from orthonormality: <3d_5/2 | 3d_5/2> = 4.440892098500626e-16 testMethod_OrbitalOrthonormality():: [OK] Test that the Breit interaction retains all of its tensorial parts: ------------------------------------------------------------------- (1) The even- and odd-parity reduced matrix elements are complementary. (2) besselPhiPsi against phi_0, psi_0, phi_1, psi_1: worst deviation = 4.884981308350689e-15 (Re-) Define the standard grid with 812 grid points. >>> Sign changed for orbital 2s_1/2 (3) (2p_3/2)^4 at L = 1: 8 coefficients, kinds = [('T', 1)], X^1_Breit = 0.03603026055688746 (4) Frequency correction / factor^2 = [-3.517465e-8, -3.516616e-8, -3.516824e-8], relative spread = 0.00024139971523387045 (5) :swept against :direct on 8 non-vanishing strengths, both frequencies: worst relative deviation = 3.501125890955629e-13 testMethod_BreitInteraction():: [OK] Test the mean opacities against their defining limits: ------------------------------------------------------ (1) Rosseland weights on 8 nodes: |sum w_i - 1| = 2.8008054959727247e-6 (2) Grey limit, both means against a constant kappa: worst relative deviation = 2.8008054962038943e-6 (3) One opaque bin (100.0) among seven transparent (0.01): Rosseland = 0.017779622364767596, Planck = 43.76611589157085 (4) With one EMPTY bin: Rosseland = 0.0, Planck = 43.76564774854252 (5) Fully ionised hydrogen, Thomson only: kappa = 0.3977252778950942 cm^2/g against the textbook sigma_T/m_H = 0.3977263918462385; relative deviation = 2.80079765162313e-6 (6) Bound-free, H 1s at threshold: sigma = 6.299920382757017 Mb against the Gaunt-corrected Kramers value 6.30 Mb; relative deviation = 1.2637657616260916e-5 testMethod_Opacities():: [OK] testMethod_SpinAngular():: [OK] Test the method Basics.densityAtNucleus() ... Basics.densityAtNucleus: the H-like 1s density against the exact Z^3/pi at Z = 1, 2, 3 and its Z^3 scaling; a non-zero but much smaller p_1/2 density, which exists only relativistically; and the refusal for a point nucleus. No approved data is used. testMethod_DensityAtNucleus():: [OK] Test the methods WeakInteractionEnhancement.hyperfine*Factor() ... WeakInteractionEnhancement.hyperfineMultipoleFactor and .hyperfineScalarFactor: the I = 0 limit, the 2I+1 hyperfine sum rule at ranks 1 and 2 (and its exact zero where the rank is forbidden), the vanishing of the anapole factor for a spin-zero nucleus, and the J = 1/2 -> 5/2 selection rule that makes barium an anapole experiment. No approved data is used. testMethod_HyperfinePncFactors():: [OK] Test that every Module.name named in a docstring resolves: ---------------------------------------------------------- 2624 Module.name tokens scanned in the docstrings of src/. Unresolved: 0 dangling, 0 missing a `!`. testMethod_DocstringPointers():: [OK] Test the Thomas-Reiche-Kuhn sum rule ... Thomas-Reiche-Kuhn: hydrogen 1s -> np, n = 2..20, on a B-spline basis in which 22 of 38 final levels lie above threshold. The oscillator strengths reproduce the closed-form 0.4162, 0.0791, 0.0290, 0.0139, 0.0078 for n = 2..6; the fine-structure doublets carry them in the statistical ratio 2; and the sum comes to 0.688034, which EXCEEDS the all-bound-states limit of 0.5650 -- so the pseudo-continuum is contributing -- while staying below the electron number of 1, which the sum rule forbids it to pass. No approved data is used. testMethod_ThomasReicheKuhn():: [Fail] JAC methods: Test Failed at /home/pkgeval/.julia/packages/JenaAtomicCalculator/uqd8X/test/runtests.jl:39 Expression: TestFrames.testMethod_ThomasReicheKuhn() Stacktrace: [1] top-level scope @ ~/.julia/packages/JenaAtomicCalculator/uqd8X/test/runtests.jl:19 [2] macro expansion @ /opt/julia/share/julia/stdlib/v1.14/Test/src/Test.jl:2252 [inlined] [3] macro expansion @ ~/.julia/packages/JenaAtomicCalculator/uqd8X/test/runtests.jl:30 [inlined] [4] macro expansion @ /opt/julia/share/julia/stdlib/v1.14/Test/src/Test.jl:2252 [inlined] [5] macro expansion @ ~/.julia/packages/JenaAtomicCalculator/uqd8X/test/runtests.jl:39 [inlined] [6] macro expansion @ /opt/julia/share/julia/stdlib/v1.14/Test/src/Test.jl:789 [inlined] Test the module AngularMomentum ... AngularMomentum: 3j orthogonality, the (j,0,j) and {a b c; 0 c b} closed forms, and exact zeros for violated triangles. Identities rather than tabulated points; no approved data. testModule_AngularMomentum():: [OK] Test the module HydrogenicIon ... HydrogenicIon: Dirac l-degeneracy at equal j, fine-structure ordering, the (alpha Z)^2 scaling of the non-relativistic departure, and by two independent routes. testModule_HydrogenicIon():: [OK] Test the module Nuclear ... Nuclear: axisRatio and the Fermi/deformed-Fermi radii are checked as INVERSES, and the deformed shape at beta2 = 0 against the spherical limit. No reference value is used. testModule_Nuclear():: [OK] Test the module RadialIntegrals ... RadialIntegrals: overlap normalization and orthogonality, and r^k for k = 1, 2, -1 against the exact non-relativistic hydrogenic closed forms. No approved data is used. testModule_RadialIntegrals():: [OK] Test the module Bsplines ... Bsplines: the Galerkin eigenvalues against the analytic Dirac energies, orbital orthonormality, and BOTH Rule 12 guards exercised from both sides -- passing on a matched box and refusing a 0.05 a.u. one. No approved data is used. testModule_Bsplines():: [OK] Test the module StarkZeeman ... StarkZeeman: the zero-field limit with its degeneracies, the invariance of the centre of gravity at 0, 1 and 100 T, and linearity of the splitting in B. No reference value. testModule_StarkZeeman():: [OK] Test the module Hamiltonian ... Hamiltonian: the upper-triangle convention, trace invariance, the 1x1 block, the variational bound under CSF enlargement, and the kink-aware matrix against the plain one. Symmetry is NOT asserted -- the lower triangle is zero by design. testModule_Hamiltonian():: [OK] Test the module InteractionStrength ... InteractionStrength: XL_Coulomb against XL_CoulombKinkAware over eight (L, abcd) combinations, exact zeros where the selection rules forbid, and the memoised method against the plain one. No approved data is used. testModule_InteractionStrength():: [OK] Test the module SelfConsistent ... SelfConsistent: orthonormality of the converged orbitals, the FIXED-POINT property under restart from its own output, and frozenSubshells honoured bit-for-bit while a free subshell still moves. No reference value is used. testModule_SelfConsistent():: [OK] Test the module Radial ... Radial: the recommendedGrid recipe and the generateGrid box re-derived from their own documented formulae, determineNoPoints checked for minimality against an independent bisection solve of the mesh equation, determineZbar on a constant potential, and ten guards. No approved data is used. testModule_Radial():: [OK] Test the module LSjj ... LSjj: the jj-LS transformation matrix of every tabulated block of p^3..p^6, d^3..d^10 and f^3..f^7, together with the f^8..f^13 electron-hole conjugation branch, is orthogonal to machine precision -- 153 blocks. Four guards are checked. No approved data is used. testModule_LSjj():: [OK] Test the module BiOrthogonal ... BiOrthogonal: Cleft' * S * Cright = 1 to machine precision for two bases whose overlap differs from the unit matrix by 0.483; the transformation of a basis with itself is the identity, and leaves the mixing coefficients unchanged; and, for bases of DIFFERING dimension per kappa, Cleft' * S * Cright = (I 0), the Appendix B case. No approved data is used. testModule_BiOrthogonal():: [OK] Test the module Continuum ... Continuum: the energy-scale normalization and the centrifugal phase of the free wave as the exact invariant P^2 + (P'/q)^2 = 2/(pi q); generate-then-normalize as an identity, with the renormalization factor held inside a bound DERIVED from the mesh; the Bessel wave and its derivative against elementary sines and cosines; the asymptotic Coulomb wave's small and large components tied by the free-Dirac ratio sqrt(E/(E+2c^2)); twoFzero against a terminating 2F0; and all five refusals -- four in gridConsistency and one in normalizeOrbitalPureSine -- exercised from both sides. No approved data is used. testModule_Continuum():: [OK] testStructConstructors():: [OK] Test all Settings copy-constructors ... ... 46 Settings copy-constructors exercised, 0 excluded by decision. testMethod_SettingsCopyConstructors():: [OK] >> w3j-original = W3j(j, j, 0; m, -m, 0) >> Special value found for W3j(j, j, 0; m, -m, 0) = (-1)^(j - m) ((1 + 2*j)^(-1/2)) . >> wb-special value = (-1)^(j - m) ((1 + 2*j)^(-1/2)) >> Special value found for W3j(j, 0, j; -m, 0, m) = (-1)^(j - m) ((1 + 2*j)^(-1/2)) . >> wc-special value = (-1)^(j - m) ((1 + 2*j)^(-1/2)) testEvaluation_Wigner_3j_specialValues():: [OK] >> w6j-original = W6j{j1, j2, j3; 1/2, -1/2 + j3, 1/2 + j2} >> Special value found for W6j{j1, j2, j3; 1/2, -1/2 + j3, 1/2 + j2} = (-1)^(j1 + j2 + j3) (sqrt(2)*sqrt(j3*(1 + j1 + j2 - j3)*(j1 - j2 + j3)*(1 + 2*j3)*(2 + 2*j2)/(1 + 2*j2))) . >> wb-special value = (-1)^(j1 + j2 + j3) (sqrt(2)*sqrt(j3*(1 + j1 + j2 - j3)*(j1 - j2 + j3)*(1 + 2*j3)*(2 + 2*j2)/(1 + 2*j2))) >> Special value found for W6j{j1, j3, j2; 1/2, 1/2 + j2, -1/2 + j3} = (-1)^(j1 + j2 + j3) (sqrt(2)*sqrt(j3*(1 + j1 + j2 - j3)*(j1 - j2 + j3)*(1 + 2*j3)*(2 + 2*j2)/(1 + 2*j2))) . >> wc-special value = (-1)^(j1 + j2 + j3) (sqrt(2)*sqrt(j3*(1 + j1 + j2 - j3)*(j1 - j2 + j3)*(1 + 2*j3)*(2 + 2*j2)/(1 + 2*j2))) testEvaluation_Wigner_6j_specialValues():: [OK] >> w9j-original = W9j{a, b, c; d, ee, f; g, h, 0} >> Special value found for W9j{b, a, c; ee, d, f; h, g, 0} = (-1)^(a + c + d + f) (((1 + 2*c)*(1 + 2*h))^(-1/2)) W6j{b, a, c; d, ee, h} . >> wb-special value = (-1)^(2*a + b + 2*c + 2*d + ee + 2*f + g + h) (((1 + 2*c)*(1 + 2*h))^(-1/2)) W6j{b, a, c; d, ee, h} >> Special value found for W9j{c, b, a; f, ee, d; 0, h, g} = (-1)^(a + c + d + f) (((1 + 2*c)*(1 + 2*h))^(-1/2)) W6j{b, a, c; d, ee, h} . >> wc-special value = (-1)^(2*a + b + 2*c + 2*d + ee + 2*f + g + h) (((1 + 2*c)*(1 + 2*h))^(-1/2)) W6j{b, a, c; d, ee, h} testEvaluation_Wigner_9j_specialValues():: [OK] >> rex-original = Sum_[SymEngine.Basic[m]] (-1)^(-m) W3j(j, j, J; m, -m, M) >> Apply sum rule for one W3j -- Sum(m) (-1)^m ... >> rex-evaluated = (-1)^(-j) (1 + 2*j) delta(J, 0) delta(M, 0) >> rex-original = Sum_[SymEngine.Basic[X]] (1 + 2*X) W6j{a, b, X; a, b, c} >> Apply sum rule for one W6j -- Sum(X) ... >> rex-evaluated = (-1)^(2*c) delta (a, b, c) >> rex-original = Sum_[SymEngine.Basic[X]] (-1)^(X) (1 + 2*X) W6j{a, b, X; b, a, c} >> Apply sum rule for one W6j -- Sum(X) (-1)^X ... >> rex-evaluated = (-1)^(-a - b) (sqrt((1 + 2*b)*(1 + 2*a))) delta(c, 0) >> rex-original = Sum_[SymEngine.Basic[X]] (1 + 2*X) W9j{a, b, ee; c, d, f; ee, f, X} >> Apply sum rule for one W9j -- Sum(X) .... >> rex-evaluated = ((1 + 2*b)^(-1)) delta(b, c) delta (a, b, ee) delta (b, d, f) >> rex-original = Sum_[SymEngine.Basic[X]] (-1)^(-X) (1 + 2*X) W9j{a, b, ee; c, d, f; f, ee, X} >> Apply sum rule for one W9j -- Sum(-X) (-1)^-X .... >> rex-evaluated = (-1)^(-2*a - b - c) ((1 + 2*a)^(-1)) delta(a, d) delta (a, b, ee) delta (a, c, f) testEvaluation_sumRulesForOneWnj():: [OK] >> rex-original = Sum_[SymEngine.Basic[j3, m3]] (1 + 2*j3) W3j(j1, j2, j3; m1, m2, m3) W3j(j1, j2, j3; m1p, m2p, m3) >> Apply sum rule for two W3j -- Sum(j3,m3) ... >> rex-evaluated = delta(m1p, m1) delta(m2p, m2) >> rex-original = Sum_[SymEngine.Basic[m1, m2]] W3j(j1, j2, j3; m1, m2, m3) W3j(j1, j2, j3p; m1, m2, m3p) >> Apply sum rule for two W3j -- Sum(m1,m2) ... >> rex-evaluated = ((1 + 2*j3p)^(-1)) delta(j3p, j3) delta(m3p, m3) delta (j1, j2, j3p) >> rex-original = Sum_[SymEngine.Basic[np, nq]] (-1)^(-np - nq) W3j(a, p, q; -na, np, nq) W3j(p, q, ap; -np, -nq, nap) >> Apply sum rule for two W3j -- Sum(np,nq) (-1)^(-np-nq) ... >>> two W3j -- Sum(np,nq) (-1)^(-np-nq):::: phase = ap + 2*na - nap - p - q without = SymEngine.Basic[na, nap] zeroTerms = SymEngine.Basic[2*a + 2*p + 2*q, -na + np + nq, 2*a - 2*na, 2*np + 2*p, 2*nq + 2*q, 2*ap + 2*p + 2*q, nap - np - nq, -2*np + 2*p, -2*nq + 2*q, 2*ap + 2*nap] >>> two W3j -- Sum(np,nq) (-1)^(-np-nq): newPhase = ap - nap - 3*p - 3*q now shorter !!!! >> rex-evaluated = (-1)^(ap - nap + p + q) ((1 + 2*ap)^(-1)) delta(ap, a) delta(-nap, -na) delta (ap, p, q) testEvaluation_sumRulesForTwoWnj():: [OK] >> Special value found for W3j(j, j, 0; m, -m, 0) = (-1)^(j - m) ((1 + 2*j)^(-1/2)) . >> Special value found for W3j(j, -1/2 + j, 1/2; m, -1/2 - m, 1/2) = (-1)^(-1 + j - m) ((1/2)*sqrt(2)*sqrt((j - m)/(j*(1 + 2*j)))) . >> Special value found for W3j(1 + j, j, 1; m, -1 - m, 1) = (-1)^(-1 + j - m) (sqrt((1 + j - m)*(j - m)*(1 + 2*j)*(2 + 2*j)/(3 + 2*j))) . >> Special value found for W3j(1 + j, j, 1; m, -m, 0) = (-1)^(-1 + j - m) (sqrt(2)*sqrt((1 + j - m)*(1 + j + m)*(1 + 2*j)*(2 + 2*j)/(3 + 2*j))) . >> Special value found for W3j(j, j, 1; m, -1 - m, 1) = (-1)^(j - m) (2*sqrt(j*(1 + j + m)*(j - m)*(1 + 2*j)/(2 + 2*j))) . >> Special value found for W3j(j, j, 1; m, -m, 0) = (-1)^(j - m) (sqrt(2)*m/sqrt(j*(1 + 2*j)*(2 + 2*j))) . >> Special value found for W3j(3/2 + j, j, 3/2; m, -3/2 - m, 3/2) = (-1)^(1/2 + j - m) (sqrt((-3/2 + j - m)*(1/2 + j - m)*(-1/2 + j - m)/((1 + 2*j)*(2 + 2*j)*(3 + 2*j)*(4 + 2*j)))) . >> Special value found for W3j(3/2 + j, j, 3/2; m, -1/2 - m, 1/2) = (-1)^(1/2 + j - m) (sqrt(3)*sqrt((1/2 + j - m)*(3/2 + j + m)*(3/2 + j - m)/((1 + 2*j)*(2 + 2*j)*(3 + 2*j)*(4 + 2*j)))) . >> Special value found for W3j(1/2 + j, j, 3/2; m, -1/2 - m, 1/2) = (-1)^(-1/2 + j - m) ((1/2)*sqrt(2)*(3/2 + j + 3*m)*sqrt((1/2 + j - m)/(j*(1 + 2*j)*(2 + 2*j)*(3 + 2*j)))) . >> Special value found for W3j(2 + j, j, 2; m, -2 - m, 2) = (-1)^(j - m) (sqrt((1 + j - m)*(-1 + j - m)*(j - m)*(-2 + j - m)/((1 + 2*j)*(2 + 2*j)*(3 + 2*j)*(4 + 2*j)*(5 + 2*j)))) . >> Special value found for W3j(2 + j, j, 2; m, -m, 0) = (-1)^(j - m) (sqrt(6)*sqrt((1 + j - m)*(2 + j - m)*(1 + j + m)*(2 + j + m)/((1 + 2*j)*(2 + 2*j)*(3 + 2*j)*(4 + 2*j)*(5 + 2*j)))) . >> Special value found for W3j(1 + j, j, 2; m, -2 - m, 2) = (-1)^(1 + j - m) (sqrt(2)*sqrt((1 + j - m)*(2 + j - m)*(-1 + j - m)*(j - m)/(j*(1 + 2*j)*(2 + 2*j)*(3 + 2*j)*(4 + 2*j)))) . >> Special value found for W3j(1 + j, j, 2; m, -1 - m, 1) = (-1)^(1 + j - m) (sqrt(2)*(2 + j + 2*m)*sqrt((-1 + j - m)*(j - m)/(j*(1 + 2*j)*(2 + 2*j)*(3 + 2*j)*(4 + 2*j)))) . >> Special value found for W3j(1 + j, j, 2; m, -m, 0) = (-1)^(1 + j - m) (2*sqrt(3)*m*sqrt((1 + j - m)^2/(j*(1 + 2*j)*(2 + 2*j)*(3 + 2*j)*(4 + 2*j)))) . >> Special value found for W3j(j, j, 2; m, -m, 0) = (-1)^(j - m) (sqrt(2)*(-j*(1 + j) + 3*m^2)/sqrt(j*(-1 + 2*j)*(1 + 2*j)*(2 + 2*j)*(3 + 2*j))) . testSpecialValuesW3j():: [OK] >> Special value found for W6j{j1, j2, j3; l1, l2, 0} = (-1)^(j1 + j2 + j3) (((1 + 2*j1)*(1 + 2*j2))^(-1/2)) delta(j1, l2) delta(j2, l1) delta (j1, j2, j3) . >> Special value found for W6j{j1, j2, j3; 1/2, -1/2 + j3, 1/2 + j2} = (-1)^(j1 + j2 + j3) (sqrt(2)*sqrt(j3*(1 + j1 + j2 - j3)*(j1 - j2 + j3)*(1 + 2*j3)*(2 + 2*j2)/(1 + 2*j2))) . >> Special value found for W6j{j1, j2, j3; 1/2, 1/2 + j3, 1/2 + j2} = (-1)^(1 + j1 + j2 + j3) (sqrt((1 - j1 + j2 + j3)*(2 + j1 + j2 + j3)*(2 + 2*j3)*(1 + 2*j3)*(2 + 2*j2)/(1 + 2*j2))) . >> Special value found for W6j{j1, j2, j3; 1, -1 + j3, -1 + j2} = (-1)^(j1 + j2 + j3) (2*sqrt(j2*j3*(j1 + j2 + j3)*(-j1 + j2 + j3)*(-1 - j1 + j2 + j3)*(1 + j1 + j2 + j3)*(1 + 2*j3)*(-1 + 2*j3)*(1 + 2*j2)/(-1 + 2*j2))) . >> Special value found for W6j{j1, j2, j3; 1, -1 + j3, j2} = (-1)^(j1 + j2 + j3) (sqrt(2)*sqrt(j2*j3*(1 + j1 + j2 - j3)*(j1 - j2 + j3)*(-j1 + j2 + j3)*(1 + j1 + j2 + j3)*(1 + 2*j3)*(-1 + 2*j3)*(2 + 2*j2)*(1 + 2*j2))) . >> Special value found for W6j{j1, j2, j3; 1, -1 + j3, 1 + j2} = (-1)^(j1 + j2 + j3) (sqrt(2)*sqrt(j3*(2 + j1 + j2 - j3)*(1 + j1 + j2 - j3)*(j1 - j2 + j3)*(-1 + j1 - j2 + j3)*(1 + 2*j3)*(-1 + 2*j3)*(3 + 2*j2)*(2 + 2*j2)/(1 + 2*j2))) . >> Special value found for W6j{j1, j2, j3; 1, j3, j2} = (-1)^(1 + j1 + j2 + j3) ((-j1*(1 + j1) + j2*(1 + j2) + j3*(1 + j3))/sqrt(j2*j3*(2 + 2*j3)*(1 + 2*j3)*(2 + 2*j2)*(1 + 2*j2))) . >> Special value found for W6j{a, b, c; 3/2, -3/2 + c, -3/2 + b} = (-1)^(a + b + c) (2*sqrt(b*c*(1 + 2*b)*(-1 + 2*b)*(1 + 2*c)*(-1 + 2*c)*(-2 + 2*c)*(-1 + a + b + c)*(a + b + c)*(1 + a + b + c)*(-2 - a + b + c)*(-1 - a + b + c)*(-a + b + c)/(-2 + 2*b))) . >> Special value found for W6j{a, b, c; 3/2, -3/2 + c, -1/2 + b} = (-1)^(a + b + c) ((1/2)*sqrt(3)*sqrt((a - b + c)*(a + b + c)*(1 + a + b + c)*(1 + a + b - c)*(-1 - a + b + c)*(-a + b + c)/(b*c*(1 + 2*b)*(2 + 2*b)*(-1 + 2*b)*(1 + 2*c)*(-1 + 2*c)*(-2 + 2*c)))) . >> Special value found for W6j{a, b, c; 3/2, -3/2 + c, 1/2 + b} = (-1)^(a + b + c) ((1/2)*sqrt(3)*sqrt((-1 + a - b + c)*(a - b + c)*(1 + a + b + c)*(1 + a + b - c)*(2 + a + b - c)*(-a + b + c)/(b*c*(1 + 2*b)*(2 + 2*b)*(3 + 2*b)*(1 + 2*c)*(-1 + 2*c)*(-2 + 2*c)))) . >> Special value found for W6j{a, b, c; 3/2, -3/2 + c, 3/2 + b} = (-1)^(a + b + c) ((1/2)*sqrt(2)*sqrt((-2 + a - b + c)*(-1 + a - b + c)*(a - b + c)*(3 + a + b - c)*(1 + a + b - c)*(2 + a + b - c)/(c*(1 + 2*b)*(2 + 2*b)*(3 + 2*b)*(4 + 2*b)*(1 + 2*c)*(-1 + 2*c)*(-2 + 2*c)))) . >> Special value found for W6j{a, b, c; 3/2, -1/2 + c, -1/2 + b} = (-1)^(a + b + c) ((1/2)*(2*(a - b + c)*(a + b - c) - (2 + a + b + c)*(-1 - a + b + c))*sqrt((1 + a + b + c)*(-a + b + c)/(b*c*(1 + 2*b)*(2 + 2*b)*(-1 + 2*b)*(1 + 2*c)^2*(-1 + 2*c)))) . >> Special value found for W6j{a, b, c; 3/2, -1/2 + c, 1/2 + b} = (-1)^(a + b + c) ((1/2)*((-1 + a - b + c)*(a + b - c) - 2*(2 + a + b + c)*(-a + b + c))*sqrt((a - b + c)*(1 + a + b - c)/(b*c*(1 + 2*b)*(2 + 2*b)*(3 + 2*b)*(1 + 2*c)*(2 + 2*c)*(-1 + 2*c)))) . >> Special value found for W6j{a, b, c; 2, -2 + c, -2 + b} = (-1)^(a + b + c) ((1/2)*sqrt((-1 + a + b + c)*(a + b + c)*(-2 + a + b + c)*(-3 - a + b + c)*(-2 - a + b + c)*(-1 - a + b + c)*(-a + b + c)/(b*c*(-3 + 2*b)*(-2 + 2*b)*(1 + 2*b)*(-1 + 2*b)*(1 + 2*c)*(-1 + 2*c)*(-3 + 2*c)*(-2 + 2*c)))) . >> Special value found for W6j{a, b, c; 2, -2 + c, -1 + b} = (-1)^(a + b + c) (2 + (1/2)*sqrt((a - b + c)*(-1 + a + b + c)*(a + b + c)*(1 + a + b + c)*(-2 - a + b + c)*(1 + a + b - c)*(-1 - a + b + c)*(-a + b + c)/(b*c*(-2 + 2*b)*(1 + 2*b)*(2 + 2*b)*(-1 + 2*b)*(1 + 2*c)*(-1 + 2*c)*(-3 + 2*c)*(-2 + 2*c)))) . >> Special value found for W6j{a, b, c; 2, -2 + c, b} = (-1)^(a + b + c) ((1/2)*sqrt(2)*sqrt(3)*sqrt((-1 + a - b + c)*(a - b + c)*(a + b + c)*(1 + a + b + c)*(1 + a + b - c)*(2 + a + b - c)*(-1 - a + b + c)*(-a + b + c)/(b*c*(1 + 2*b)*(2 + 2*b)*(-1 + 2*b)*(3 + 2*b)*(1 + 2*c)*(-1 + 2*c)*(-3 + 2*c)*(-2 + 2*c)))) . >> Special value found for W6j{a, b, c; 2, -2 + c, 1 + b} = (-1)^(a + b + c) (sqrt((-2 + a - b + c)*(-1 + a - b + c)*(a - b + c)*(1 + a + b + c)*(3 + a + b - c)*(1 + a + b - c)*(2 + a + b - c)*(-a + b + c)/(b*c*(1 + 2*b)*(2 + 2*b)*(3 + 2*b)*(4 + 2*b)*(1 + 2*c)*(-1 + 2*c)*(-3 + 2*c)*(-2 + 2*c)))) . >> Special value found for W6j{a, b, c; 2, -2 + c, 2 + b} = (-1)^(a + b + c) ((1/2)*sqrt(2)*sqrt((-3 + a - b + c)*(-2 + a - b + c)*(-1 + a - b + c)*(a - b + c)*(3 + a + b - c)*(4 + a + b - c)*(1 + a + b - c)*(2 + a + b - c)/(c*(1 + 2*b)*(2 + 2*b)*(5 + 2*b)*(3 + 2*b)*(4 + 2*b)*(1 + 2*c)*(-1 + 2*c)*(-3 + 2*c)*(-2 + 2*c)))) . >> Special value found for W6j{a, b, c; 2, -1 + c, -1 + b} = (-1)^(a + b + c) (2*((a + b)*(1 + a - b) - (1 - b + c)*(-1 + c))*sqrt((a + b + c)*(1 + a + b + c)*(-1 - a + b + c)*(-a + b + c)/(b*c*(-2 + 2*b)*(1 + 2*b)*(2 + 2*b)*(-1 + 2*b)*(1 + 2*c)*(2 + 2*c)*(-1 + 2*c)*(-2 + 2*c)))) . >> Special value found for W6j{a, b, c; 2, -1 + c, b} = (-1)^(a + b + c) (sqrt(2)*sqrt(3)*(1 + (1 + a + b)*(a - b) - c^2)*sqrt((a - b + c)*(1 + a + b + c)*(1 + a + b - c)*(-a + b + c)/(b*c*(1 + 2*b)*(2 + 2*b)*(-1 + 2*b)*(3 + 2*b)*(1 + 2*c)*(2 + 2*c)*(-1 + 2*c)*(-2 + 2*c)))) . >> Special value found for W6j{a, b, c; 2, -1 + c, 1 + b} = (-1)^(a + b + c) (2*((2 + a + b)*(-1 + a - b) - (2 + b + c)*(-1 + c))*sqrt((-1 + a - b + c)*(a - b + c)*(1 + a + b - c)*(2 + a + b - c)/(b*c*(1 + 2*b)*(2 + 2*b)*(3 + 2*b)*(4 + 2*b)*(1 + 2*c)*(2 + 2*c)*(-1 + 2*c)*(-2 + 2*c)))) . >> Special value found for W6j{a, b, c; 2, c, b} = (-1)^(a + b + c) ((3*(-a*(1 + a) + b*(1 + b) + c*(1 + c))*(-1 - a*(1 + a) + b*(1 + b) + c*(1 + c)) - 4*b*c*(1 + b)*(1 + c))*sqrt(1/(b*c*(3 + 2*c)*(1 + 2*b)*(2 + 2*b)*(-1 + 2*b)*(3 + 2*b)*(1 + 2*c)*(2 + 2*c)*(-1 + 2*c)))) . testSpecialValuesW6j():: [OK] >> Special value found for W6j{j1, j2, j3; l1, l2, 0} = (-1)^(j1 + j2 + j3) (((1 + 2*j1)*(1 + 2*j2))^(-1/2)) delta(j1, l2) delta(j2, l1) delta (j1, j2, j3) . >> Special value found for W6j{j1, j2, j3; 1/2, -1/2 + j3, 1/2 + j2} = (-1)^(j1 + j2 + j3) (sqrt(2)*sqrt(j3*(1 + j1 + j2 - j3)*(j1 - j2 + j3)*(1 + 2*j3)*(2 + 2*j2)/(1 + 2*j2))) . testSpecialValuesW9j():: [OK] >> Apply sum rule for one W3j -- Sum(m) (-1)^m ... >> Apply sum rule for one W6j -- Sum(X) ... >> Apply sum rule for one W6j -- Sum(X) (-1)^X ... >> Apply sum rule for one W9j -- Sum(X) .... >> Apply sum rule for one W9j -- Sum(-X) (-1)^-X .... >> Apply sum rule for two W3j -- Sum(j3,m3) ... >> Apply sum rule for two W3j -- Sum(m1,m2) ... >> Apply sum rule for two W3j -- Sum(np,nq) (-1)^(-np-nq) ... >>> two W3j -- Sum(np,nq) (-1)^(-np-nq):::: phase = ap + 2*na - nap - p - q without = SymEngine.Basic[na, nap] zeroTerms = SymEngine.Basic[2*a + 2*p + 2*q, -na + np + nq, 2*a - 2*na, 2*np + 2*p, 2*nq + 2*q, 2*ap + 2*p + 2*q, nap - np - nq, -2*np + 2*p, -2*nq + 2*q, 2*ap + 2*nap] >>> two W3j -- Sum(np,nq) (-1)^(-np-nq): newPhase = ap - nap - 3*p - 3*q now shorter !!!! >> Apply sum rule for two W6j -- Sum(X,Y,Z) [X,Y,Z] ... >> Apply sum rule for two W6j -- Sum(X) (-1)^X [X] (1)^X ... >> Apply sum rule for two W6j -- Sum(X) [X] ... >> Apply sum rule for one W6j & one W9j -- Sum(X,Y,Z) [X,Y,Z] ... >> Apply sum rule for one W6j & one W9j -- Sum(X) [X] ... >> Apply sum rule for one W6j & one W9j -- Sum(X) [X] (-1)^X ... >> Apply sum rule for two W9j -- Sum(X,Y,Z) [X,Y,Z] ... >> Apply sum rule for two W9j -- Sum(X,Y) [X,Y] ... >> Apply sum rule for two W9j -- Sum(X,Y) (-1)^Y [X,Y] ... >> Apply sum rule for three W3j -- Sum(m4,m5,m6) ... >> Apply sum rule for two W3j & one W6j -- Sum(l3, n3) ... >> Apply sum rule for three W6j -- Sum(X) (-1)^R+X ... [ Info: sumRulesForThreeW6j: Proper set of three W6js found. >> Apply sum rule for three W6j -- Sum(X) (-1)^2X [X] ... >> Apply sum rule for two W6j -- Sum(X) [X] ... >> Apply sum rule for two W6j -- Sum(X) (-1)^X [X] (1)^X ... >> Apply sum rule for two W6j -- Sum(X) [X] ... [ Info: sumRulesForTwoW6jOneW9j: Proper set of Wnjs found. >> Apply sum rule for two W6j & one W9j -- Sum(X,Y,Z) [X,Y,Z] ... [ Info: sumRulesForTwoW6jOneW9j: Proper set of Wnjs found. >> Apply sum rule for two W6j & one W9j -- Sum(X,Y) (-1)X+Y [X,Y] ... [ Info: sumRulesForTwoW6jOneW9j: Proper set of Wnjs found. >> Apply sum rule for two W6j & one W9j -- Sum(X,Y) [X,Y] ... (1st) [ Info: sumRulesForTwoW6jOneW9j: Proper set of Wnjs found. >> Apply sum rule for two W6j & one W9j -- Sum(X,Y) [X,Y] ... (2nd) [ Info: sumRulesForTwoW6jOneW9j: Proper set of Wnjs found. >> Apply sum rule for one W6j & two W9j -- Sum(X,Y) [X,Y] ... [ Info: sumRulesForOneW6jTwoW9j: Proper set of Wnjs found. >> Apply sum rule for one W6j & two W9j -- Sum(X,Y,Z) (-1)^X+Y [X,Y,Z] ... [ Info: sumRulesForOneW6jTwoW9j: Proper set of Wnjs found. [ Info: sumRulesForOneW6jTwoW9j: Proper set of Wnjs found. >> Apply sum rule for one W6j & two W9j -- Sum(X,Y,Z) (-1)^X [X,Y,Z] ... >> Apply sum rule for three W9j -- Sum(X,Y,Z) [X,Y,Z] ... [ Info: sumRulesForFourW3j: Proper set of four W3js found. >> Apply sum rule for four W3j -- Sum(m1,m2,m3,m4) (-1)^-m1-m2-m3-m4 ... >> Apply sum rule for four W6j -- Sum(X) [X] (-1)^R-X ... >> Apply sum rule for four W6j -- Sum(X) [X] ... >> Apply sum rule for four W6j -- Sum(X,Y,Z) [X,Y,Z] (-1)^X+Y+Z ... >> Apply sum rule for four W6j -- Sum(X,Y) [X,Y] ... >> Apply sum rule for four W6j -- Sum(X,Y) [X,Y] (-1)^X+Y ... [ Info: sumRulesForTwoW6jOneW9j: Proper set of Wnjs found. >> Apply sum rule for two W6j & one W9j -- Sum(X,Y) [X,Y] ... (2nd) >> Apply sum rule for two W6j -- Sum(X) [X] ... [ Info: sumRulesForThreeW6j: Proper set of three W6js found. >> Apply sum rule for three W6j -- Sum(X) (-1)^2X [X] ... >> Apply sum rule for two W9j -- Sum(X,Y) [X,Y] ... >> Apply sum rule for three W6j & one W9j -- Sum(X,Y) [X,Y] (-1)^Y ... >> Apply sum rule for two W6j & two W9j -- Sum(X,Y,Z) [X,Y,Z] (-1)^Z ... >> Apply sum rule for two W6j & two W9j -- Sum(X,Y,Z) [X,Y,Z] (-1)^2Y-Z ... >> Apply sum rule for two W6j & two W9j -- Sum(X,Y,Z) [X,Y,Z] (-1)^Y ... >> Apply sum rule for two W6j & two W9j -- Sum(X,Y) [X,Y] (-1)^X+Y ... >> Apply sum rule for one W6j & three W9j -- Sum(X,Y,Z) [X,Y,Z] ... testSumRules():: [OK] (Re-) Define the standard grid with 392 grid points. >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^0 2p_3/2^4 >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^1 2p_3/2^3 >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^2 2p_3/2^2 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -3.20273042e+01 -3.20273113e+01 +2.19816839e-07 2 2s_1/2 -8.00853629e+00 -8.00853549e+00 -9.94704579e-08 3 3s_1/2 -3.55862938e+00 -3.55858988e+00 -1.10988366e-05 4 4s_1/2 -2.00152778e+00 -2.00138659e+00 -7.05386923e-05 5 5s_1/2 -1.28112168e+00 -1.28074263e+00 -2.95874266e-04 6 6s_1/2 -9.11755362e-01 -8.89331258e-01 -2.45944316e-02 7 7s_1/2 -8.86654192e-01 -6.53345470e-01 -2.63133840e-01 : : 57 57s_1/2 +3.77440377e+08 -9.84976604e-03 +1.00000000e+00 58 58s_1/2 +7.94760013e+08 -9.51303737e-03 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -8.00853588e+00 -8.00853549e+00 -4.75733650e-08 2 3p_1/2 -3.55860352e+00 -3.55858988e+00 -3.83133313e-06 3 4p_1/2 -2.00142215e+00 -2.00138659e+00 -1.77653755e-05 4 5p_1/2 -1.28084290e+00 -1.28074263e+00 -7.82890974e-05 5 6p_1/2 -8.89800517e-01 -8.89331258e-01 -5.27376179e-04 6 7p_1/2 -6.52074678e-01 -6.53345470e-01 +1.94884421e-03 7 8p_1/2 -6.26501085e-01 -5.00193270e-01 -2.01608294e-01 : : 56 57p_1/2 +3.18239142e+08 -9.84976604e-03 +1.00000000e+00 57 58p_1/2 +6.66654565e+08 -9.51303737e-03 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -8.00170549e+00 -8.00170477e+00 -8.97573677e-08 2 3p_3/2 -3.55659118e+00 -3.55656582e+00 -7.13080258e-06 3 4p_3/2 -2.00071932e+00 -2.00053275e+00 -9.32507193e-05 4 5p_3/2 -1.28097663e+00 -1.28030549e+00 -5.23925078e-04 5 6p_3/2 -1.10204536e+00 -8.89078304e-01 -1.93247085e-01 6 7p_3/2 -8.89910116e-01 -6.53186184e-01 -2.66008811e-01 7 8p_3/2 -6.52576615e-01 -5.00086566e-01 -2.33673788e-01 : : 56 57p_3/2 +2.71919583e+08 -9.84947113e-03 +1.00000000e+00 57 58p_3/2 +5.17599768e+08 -9.51275745e-03 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -1.4209735e+01; self-cons'cy = 3.8535e-01 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.1929329e-03; self-cons'cy = 9.9895e-01 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = 2.9405224e-05; self-cons'cy = 1.0000e+00 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = 2.9400544e-05; self-cons'cy = 1.0000e+00 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -2.4705397e+01; self-cons'cy = 2.6971e-01 [3.8385e+00 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.8066178e+00; self-cons'cy = 9.9826e-01 [3.8385e+00 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -4.4325975e+00; self-cons'cy = 1.0000e+00 [1.6261e+01 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -4.4290403e+00; self-cons'cy = 1.0000e+00 [6.3776e+01 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -2.0325177e+01; self-cons'cy = 9.7272e-02 [1.1803e+00 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -2.2278175e+00; self-cons'cy = 3.6660e-01 [1.1803e+00 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.6822768e+00; self-cons'cy = 4.4978e-01 [1.0448e+00 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.6804368e+00; self-cons'cy = 4.4989e-01 [1.1107e+00 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -2.0656791e+01; self-cons'cy = 8.0917e-03 [1.0533e+00 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -2.6528506e+00; self-cons'cy = 8.7085e-02 [1.0533e+00 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -2.1024432e+00; self-cons'cy = 1.1102e-01 [1.0138e+00 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -2.1005856e+00; self-cons'cy = 1.1112e-01 [1.0334e+00 for sym-block kappa = -2] Iteration 5 for symmetries ... 1s_1/2:: en [a.u.] = -1.8413101e+01; self-cons'cy = 5.7428e-02 [3.5148e+01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -6.6410986e-01; self-cons'cy = 5.9957e-01 [3.5148e+01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.4506892e-01; self-cons'cy = 8.7091e-01 [5.6592e+00 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.4400009e-01; self-cons'cy = 8.7169e-01 [8.2147e+00 for sym-block kappa = -2] Iteration 6 for symmetries ... 1s_1/2:: en [a.u.] = -1.8632133e+01; self-cons'cy = 5.9126e-03 [1.2328e+00 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -8.0885519e-01; self-cons'cy = 9.8268e-02 [1.2328e+00 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -2.7671590e-01; self-cons'cy = 3.1212e-01 [3.1212e-01 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -2.7542784e-01; self-cons'cy = 3.1335e-01 [3.1335e-01 for sym-block kappa = -2] Iteration 7 for symmetries ... 1s_1/2:: en [a.u.] = -1.8720812e+01; self-cons'cy = 2.3741e-03 [4.9103e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -8.2319488e-01; self-cons'cy = 8.7863e-03 [4.9103e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -2.9123127e-01; self-cons'cy = 2.5558e-02 [2.5558e-02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -2.8988726e-01; self-cons'cy = 2.5578e-02 [2.5578e-02 for sym-block kappa = -2] Iteration 8 for symmetries ... 1s_1/2:: en [a.u.] = -1.8704670e+01; self-cons'cy = 4.3131e-04 [4.1510e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -8.2114749e-01; self-cons'cy = 1.2451e-03 [4.1510e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -2.8912664e-01; self-cons'cy = 3.6264e-03 [3.6264e-03 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -2.8779292e-01; self-cons'cy = 3.6254e-03 [3.6254e-03 for sym-block kappa = -2] Iteration 9 for symmetries ... 1s_1/2:: en [a.u.] = -1.8705095e+01; self-cons'cy = 1.1349e-05 [5.8889e-02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -8.2168218e-01; self-cons'cy = 3.2547e-04 [5.8889e-02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -2.8963173e-01; self-cons'cy = 8.7271e-04 [8.7271e-04 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -2.8829759e-01; self-cons'cy = 8.7602e-04 [8.7602e-04 for sym-block kappa = -2] Iteration 10 for symmetries ... 1s_1/2:: en [a.u.] = -1.8705281e+01; self-cons'cy = 4.9787e-06 [6.4093e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -8.2169207e-01; self-cons'cy = 6.0200e-06 [6.4093e-03 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -2.8964221e-01; self-cons'cy = 1.8093e-05 [8.4750e-05 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -2.8830796e-01; self-cons'cy = 1.7984e-05 [8.5021e-05 for sym-block kappa = -2] Iteration 11 for symmetries ... 1s_1/2:: en [a.u.] = -1.8705284e+01; self-cons'cy = 8.2848e-08 [2.6833e-04 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -8.2169109e-01; self-cons'cy = 6.0035e-07 [2.6833e-04 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -2.8964133e-01; self-cons'cy = 1.5124e-06 [5.1875e-06 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -2.8830708e-01; self-cons'cy = 1.5231e-06 [5.3781e-06 for sym-block kappa = -2] Iteration 12 for symmetries ... 1s_1/2:: en [a.u.] = -1.8705284e+01; self-cons'cy = 3.4491e-09 [1.4235e-06 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -8.2169100e-01; self-cons'cy = 5.0447e-08 [1.4235e-06 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -2.8964125e-01; self-cons'cy = 1.4014e-07 [2.7606e-07 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -2.8830700e-01; self-cons'cy = 1.4053e-07 [2.3060e-07 for sym-block kappa = -2] Iteration 13 for symmetries ... 1s_1/2:: en [a.u.] = -1.8705284e+01; self-cons'cy = 2.8295e-10 [2.7271e-07 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -8.2169101e-01; self-cons'cy = 5.0914e-09 [2.7271e-07 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -2.8964126e-01; self-cons'cy = 1.4181e-08 [2.8546e-07 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -2.8830700e-01; self-cons'cy = 1.4281e-08 [2.4300e-07 for sym-block kappa = -2] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 614.1 a.u.; outermost orbital reaches 8.46 a.u., largest extent/box = 0.014 (2p_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 2 x 2 for the symmetry 0^+ ...> Compute CI matrix of dimension 2 x 2 for the symmetry 2^+ ...> Compute CI matrix of dimension 1 x 1 for the symmetry 1^+ ... ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 2 + -7.485000592933e+01 -2.036772404942e+03 -2.036772404942e+03 0.000000000e+00 0.000000000e+00 2 1 + -7.484924272349e+01 -2.036751637054e+03 -2.036751637054e+03 2.076788867e-02 2.076788867e-02 3 0 + -7.484886871719e+01 -2.036741459824e+03 -2.036741459824e+03 1.017722968e-02 3.094511835e-02 4 2 + -7.477264062471e+01 -2.034667187774e+03 -2.034667187774e+03 2.074272050e+00 2.105217169e+00 5 0 + -7.465717044971e+01 -2.031525084268e+03 -2.031525084268e+03 3.142103506e+00 5.247320674e+00 wc = Atomic representation: Oxygen 1s^2 2s^2 2p^4 ground configuration for Z = 8.0 and with reference configurations: 1s^2 2s^2 2p^4 , representation type: CI expansion with (additional) excitations: CI or RAS step with 0 (explicitly) frozen shell(s): Shell[] ... and virtual excitations ... and the current settings: eeInteractionCI: CoulombInteraction() levelSelectionCI: Inactive LevelSelection. nuclearModel: Fermi nuclear model for Z = 8.0 with mass = 16.32, radius R = 2.6905393158807427 fm and nuclear spin I = 0, dipole moment mu = 0.0, quadrupole moment Q = 0.0 and octupole moment Omega = 0.0. grid: Radial grid: rnt = 2.0e-6, h = 0.05, hp = 0.0, NoPoints = 392, ntL = 69, ntS = 71, orderL = 7, orderS = 8, nsL = 62, nsS = 63, ... r: [1.780504510281598e-8, 9.042759120177923e-8, 2.0787030685460475e-7] ... [564.4302351890452, 595.097239730825, 614.0606632064549] wr: [4.530145586285996e-8, 9.785739473901763e-8, 1.3358660616640612e-7] ... [34.882547080539766, 25.552825070730517, 11.829256033233948] tS: [0.0, 0.0, 0.0] ... [618.7099715607404, 618.7099715607404, 618.7099715607404] *** Level symmetries = LevelSymmetry[0 +, 1 +, 2 +] >> include Configuration: 1s^2 2s^2 2p^4 (Re-) Define a new standard subshell list. Construct a basis with 5 CSF for J^P = LevelSymmetry[0 +, 1 +, 2 +] with 4 subshells: 1s_1/2 2s_1/2 ... 2p_1/2 2p_3/2 > Compute CI matrix of dimension 2 x 2 for the symmetry 0^+ ...> Compute CI matrix of dimension 2 x 2 for the symmetry 2^+ ...> Compute CI matrix of dimension 1 x 1 for the symmetry 1^+ ... ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 2 + -7.485000592933e+01 -2.036772404942e+03 -2.036772404942e+03 0.000000000e+00 0.000000000e+00 2 1 + -7.484924272349e+01 -2.036751637054e+03 -2.036751637054e+03 2.076788867e-02 2.076788867e-02 3 0 + -7.484886871719e+01 -2.036741459824e+03 -2.036741459824e+03 1.017722968e-02 3.094511835e-02 4 2 + -7.477264062471e+01 -2.034667187774e+03 -2.034667187774e+03 2.074272050e+00 2.105217169e+00 5 0 + -7.465717044971e+01 -2.031525084268e+03 -2.031525084268e+03 3.142103506e+00 5.247320674e+00 testRepresentation_MeanFieldBasis_CiExpansion():: [OK] > Basics.recommendedGrid(): Z = 4.0 with 4 electrons; the box is set by 2s, which sees Zeff = 1.95. > rbox = 20.51 a.u., hp = 0.0684, 630 mesh points, 96 large-component splines. (Re-) Define the standard grid with 630 grid points. >>> include Configuration: 1s_1/2^2 2s_1/2^2 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -8.00170446e+00 -8.00170477e+00 +3.87642131e-08 2 2s_1/2 -2.00053271e+00 -2.00053275e+00 +1.93953198e-08 3 3s_1/2 -8.89078292e-01 -8.89078304e-01 +1.29393138e-08 4 4s_1/2 -5.00086555e-01 -5.00086566e-01 +2.07738995e-08 5 5s_1/2 -3.20005628e-01 -3.20046366e-01 +1.27302988e-04 6 6s_1/2 -2.17694469e-01 -2.22249843e-01 +2.09255406e-02 7 7s_1/2 -1.21405089e-01 -1.63283055e-01 +3.44944070e-01 : : 91 91s_1/2 +3.77516801e+08 -9.66075874e-04 +1.00000000e+00 92 92s_1/2 +7.94836967e+08 -9.45188269e-04 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -2.9251483e+00; self-cons'cy = 4.6459e-01 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.5764290e-02; self-cons'cy = 9.8436e-01 [1.0000e+02 for sym-block kappa = -1] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -4.2156014e+00; self-cons'cy = 1.8072e-01 [6.8842e+00 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.2451172e-01; self-cons'cy = 9.0734e-01 [6.8842e+00 for sym-block kappa = -1] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -3.8705806e+00; self-cons'cy = 4.2668e-02 [9.4805e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -2.0302674e-01; self-cons'cy = 2.3029e-01 [9.4805e-01 for sym-block kappa = -1] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -3.7680345e+00; self-cons'cy = 1.3425e-02 [1.1501e+00 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.5617732e-01; self-cons'cy = 1.3043e-01 [1.1501e+00 for sym-block kappa = -1] Iteration 5 for symmetries ... 1s_1/2:: en [a.u.] = -3.7926389e+00; self-cons'cy = 3.2543e-03 [2.0205e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.6993500e-01; self-cons'cy = 4.2187e-02 [2.0205e-01 for sym-block kappa = -1] Iteration 6 for symmetries ... 1s_1/2:: en [a.u.] = -3.7934136e+00; self-cons'cy = 1.0212e-04 [1.2412e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.7004871e-01; self-cons'cy = 3.3446e-04 [1.2412e-03 for sym-block kappa = -1] Iteration 7 for symmetries ... 1s_1/2:: en [a.u.] = -3.7933530e+00; self-cons'cy = 7.9796e-06 [1.3621e-04 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.7003554e-01; self-cons'cy = 3.8704e-05 [1.3621e-04 for sym-block kappa = -1] Iteration 8 for symmetries ... 1s_1/2:: en [a.u.] = -3.7933580e+00; self-cons'cy = 6.5860e-07 [1.6312e-05 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.7003699e-01; self-cons'cy = 4.2455e-06 [1.6312e-05 for sym-block kappa = -1] Iteration 9 for symmetries ... 1s_1/2:: en [a.u.] = -3.7933590e+00; self-cons'cy = 1.2222e-07 [5.8905e-07 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.7003710e-01; self-cons'cy = 3.3952e-07 [5.8905e-07 for sym-block kappa = -1] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 20.9 a.u.; outermost orbital reaches 13.44 a.u., largest extent/box = 0.643 (2s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 0^+ ... ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 0 + -1.457097061952e+01 -3.964963062139e+02 -3.964963062139e+02 0.000000000e+00 0.000000000e+00 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -3.79335881e+00 -8.00170477e+00 +1.10939834e+00 2 2s_1/2 -1.70037078e-01 -2.00053275e+00 +1.07652737e+01 3 3s_1/2 +7.69125543e-03 -8.89078304e-01 +1.16595992e+02 4 4s_1/2 +5.03695495e-02 -5.00086566e-01 +1.09283510e+01 5 5s_1/2 +1.23649299e-01 -3.20046366e-01 +3.58833951e+00 6 6s_1/2 +2.24115116e-01 -2.22249843e-01 +1.99167717e+00 7 7s_1/2 +3.50349837e-01 -1.63283055e-01 +1.46605717e+00 : : 91 91s_1/2 +3.77516806e+08 -9.66075874e-04 +1.00000000e+00 92 92s_1/2 +7.94836972e+08 -9.45188269e-04 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -4.56511076e-02 -2.00053275e+00 +4.28222171e+01 2 3p_1/2 +2.20281533e-02 -8.89078304e-01 +4.13610004e+01 3 4p_1/2 +7.06510157e-02 -5.00086566e-01 +8.07826435e+00 4 5p_1/2 +1.46215772e-01 -3.20046366e-01 +3.18886350e+00 5 6p_1/2 +2.46748610e-01 -2.22249843e-01 +1.90071366e+00 6 7p_1/2 +3.71430356e-01 -1.63283055e-01 +1.43960611e+00 7 8p_1/2 +5.19863846e-01 -1.25012068e-01 +1.24047079e+00 : : 90 91p_1/2 +3.18315206e+08 -9.66075874e-04 +1.00000000e+00 91 92p_1/2 +6.66730992e+08 -9.45188269e-04 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -4.56238071e-02 -2.00010651e+00 +4.28390972e+01 2 3p_3/2 +2.20312324e-02 -8.88952009e-01 +4.13496270e+01 3 4p_3/2 +7.06582029e-02 -5.00033286e-01 +8.07679032e+00 4 5p_3/2 +1.46226087e-01 -3.20019087e-01 +3.18852254e+00 5 6p_3/2 +2.46761892e-01 -2.22234057e-01 +1.90060120e+00 6 7p_3/2 +3.71446741e-01 -1.63273114e-01 +1.43955996e+00 7 8p_3/2 +5.19883562e-01 -1.25005409e-01 +1.24044886e+00 : : 90 91p_3/2 +2.71995896e+08 -9.66071350e-04 +1.00000000e+00 91 92p_3/2 +5.17676727e+08 -9.45183891e-04 +1.00000000e+00 ----------------------------------------------------------------------------- ++ Compute the orbitals, orbitals and multiplet for step 1 ... -------------------------------------------------------------- >> include Configuration: 1s^2 2s^2 (Re-) Define a new standard subshell list. Construct a basis with 1 CSF for J^P = LevelSymmetry[0 +] with 2 subshells: 1s_1/2 2s_1/2 ... 1s_1/2 2s_1/2 >> Start orbital 2s_1/2 is taken from prior basis >> [RAS] BOTH levelsScf and levelSelectionCI were given; levelSelectionCI is in force as the EOL target and levelsScf = [1] is ignored. >> [AL] (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> [AL] Precompute kink-aware Slater-moment tensor caches for ranks [0, 1] ... >> [AL] frozen and NOT refined: 1s_1/2; 1 of 2 subshells are varied. > SCF interation 1 [AL]: >> Refine 2s_1/2 orbital with mean occ = 2.0 ... overlap = 0.99992545473108 acc = 7.454526892003432e-5 ... >> Total energy = -14.571258355513368 orbital-conv = 0.9999254547310799 orbital-acc = 7.454526892014535e-5 orbital-step = 1.221e-02 (2s_1/2) > SCF interation 2 [AL]: >> Refine 2s_1/2 orbital with mean occ = 2.0 ... overlap = 0.9999876208234937 acc = 1.237917650631637e-5 ... >> Total energy = -14.57132682306131 orbital-conv = 0.9999661334293621 orbital-acc = 3.38665706378638e-5 orbital-step = 8.230e-03 (2s_1/2) > SCF interation 3 [AL]: >> Refine 2s_1/2 orbital with mean occ = 2.0 ... overlap = 0.9999999172576215 acc = 8.27423785043635e-8 ... >> Total energy = -14.571328214944925 orbital-conv = 0.9999996878827961 orbital-acc = 3.121172038600406e-7 orbital-step = 7.901e-04 (2s_1/2) >> [AL] converged after 3 iterations: overlap defect 3.12e-07 < accuracyScf = 1.00e-06, with the orbitals still moving by 7.90e-04 (2s_1/2). >> [EOL-C3] cost estimate: 1 CSFs over 2 subshells, 1 target level(s); predicted peak 1.6 GB (measured law 1.58 GB + nCsf x (1.55 + 0.097 (nLev-1)) MB). >> [EOL-C3] time estimate for this layer: ~4 s single-threaded, WITHIN A FACTOR OF ABOUT TWO (anchor 4 s/CSF, measured on C-like U at 4/67/264/658 CSFs; it under-predicts for a larger or lower-symmetry expansion). >> [EOL-C3] frozen and NOT optimized: 1s_1/2; 1 of 2 subshells are varied. >> [EOL-C3] iter 1: E = -14.571328211212826 |grad| = 0.0002479881765086007 step = 1.0 >> [EOL-C3] accepted at trial 4, tStep = 1.250e-01, planned = +0.2303, actual-disp = +0.2303 >> [EOL-C3] iter 2: E = -14.571328211853254 |grad| = 0.00011634355227177225 step = 0.1625 >> [EOL-C3] accepted at trial 1, tStep = 1.625e-01, planned = +0.5943, actual-disp = +0.5943 >> [EOL-C3] iter 3: E = -14.57132821249315 |grad| = 9.762282710063883e-5 step = 0.21125000000000002 >> [EOL-C3] accepted at trial 1, tStep = 2.113e-01, planned = +0.7875, actual-disp = +0.7874 >> [EOL-C3] iter 4: E = -14.571328212660866 |grad| = 6.147863325206306e-5 step = 0.27462500000000006 >> [EOL-C3] accepted at trial 1, tStep = 2.746e-01, planned = +0.7764, actual-disp = +0.7764 >> [EOL-C3] iter 5: E = -14.571328212746614 |grad| = 4.3398087655432e-5 step = 0.3570125000000001 >> [EOL-C3] accepted at trial 1, tStep = 3.570e-01, planned = +0.6858, actual-disp = +0.6858 >> [EOL-C3] iter 6: E = -14.571328212790506 |grad| = 2.1587047786205154e-5 step = 0.4641162500000002 >> [EOL-C3] accepted at trial 1, tStep = 4.641e-01, planned = +0.5948, actual-disp = +0.5948 >> [EOL-C3] iter 7: E = -14.571328212806506 |grad| = 8.321393619236334e-6 step = 0.6033511250000002 >> [EOL-C3] accepted at trial 1, tStep = 6.034e-01, planned = +0.4421, actual-disp = +0.4422 >> [EOL-C3] iter 8: E = -14.571328212809323 |grad| = 3.030568771661781e-6 step = 0.7843564625000004 >> [EOL-C3] accepted at trial 1, tStep = 7.844e-01, planned = +0.2979, actual-disp = +0.2978 >> [EOL-C3] iter 9: E = -14.571328212809657 |grad| = 1.2894410573694619e-6 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.2647, actual-disp = +0.2648 >> [EOL-C3] iter 10: E = -14.571328212809734 |grad| = 7.809665883628737e-7 step = 1.0 >> [EOL-C3] CONVERGED at iteration 10: |grad| = 7.809665883628737e-7 < accuracyScf = 1.0e-6, tStep = 1.0. > Compute CI matrix of dimension 1 x 1 for the symmetry 0^+ ... ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 0 + -1.457132821281e+01 -3.965060368229e+02 -3.965060368229e+02 0.000000000e+00 0.000000000e+00 >> [RAS step 1] what this layer did: >> level 1 J^P = 0 + E = -14.57132821 Ha weight on the reference CSFs = 1.00000 >> varied subshell 2s_1/2 = 2.6399 a.u. norm = 1.000000 ++ Compute the orbitals, orbitals and multiplet for step 2 ... -------------------------------------------------------------- >> include Configuration: 1s^2 2s^2 >> include Configuration: 1s^2 2s^1 2p^1 >> include Configuration: 1s^2 2p^2 (Re-) Define a new standard subshell list. Construct a basis with 3 CSF for J^P = LevelSymmetry[0 +] with 4 subshells: 1s_1/2 2s_1/2 ... 2p_1/2 2p_3/2 >> Start orbital 2p_1/2 is taken from hydrogenic orbitals >> Start orbital 2p_3/2 is taken from hydrogenic orbitals >> [AL] (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> [AL] Precompute kink-aware Slater-moment tensor caches for ranks [0, 1, 2, 3] ... >> [AL] frozen and NOT refined: 1s_1/2, 2s_1/2; 2 of 4 subshells are varied. > SCF interation 1 [AL]: >> Refine 2p_1/2 orbital with mean occ = 0.6666666666666666 ... overlap = 0.995792420182784 acc = 0.004207579817215978 ... >> Refine 2p_3/2 orbital with mean occ = 0.6666666666666666 ... overlap = 0.9972172823287561 acc = 0.0027827176712439394 ... >> Total energy = -14.385075796956931 orbital-conv = 0.995792420182784 orbital-acc = 0.004207579817215978 orbital-step = 9.173e-02 (2p_1/2) > SCF interation 2 [AL]: >> Refine 2p_1/2 orbital with mean occ = 0.6666666666666666 ... overlap = 0.9996062891405615 acc = 0.0003937108594385119 ... >> Refine 2p_3/2 orbital with mean occ = 0.6666666666666666 ... overlap = 0.9998539623569933 acc = 0.0001460376430066912 ... >> Total energy = -14.38537155355094 orbital-conv = 0.9993246744433641 orbital-acc = 0.0006753255566358529 orbital-step = 3.675e-02 (2p_1/2) > SCF interation 3 [AL]: >> Refine 2p_1/2 orbital with mean occ = 0.6666666666666666 ... overlap = 0.9999861400981748 acc = 1.3859901825230558e-5 ... >> Refine 2p_3/2 orbital with mean occ = 0.6666666666666666 ... overlap = 0.9999948687057217 acc = 5.131294278259979e-6 ... >> Total energy = -14.385390939730348 orbital-conv = 0.9999591311051546 orbital-acc = 4.08688948454472e-5 orbital-step = 9.041e-03 (2p_1/2) > SCF interation 4 [AL]: >> Refine 2p_1/2 orbital with mean occ = 0.6666666666666666 ... overlap = 0.999999759256602 acc = 2.4074339799451394e-7 ... >> Refine 2p_3/2 orbital with mean occ = 0.6666666666666666 ... overlap = 0.9999998707854976 acc = 1.2921450243119637e-7 ... >> Total energy = -14.38539133394873 orbital-conv = 0.9999993237824606 orbital-acc = 6.762175394081638e-7 orbital-step = 1.163e-03 (2p_1/2) >> [AL] converged after 4 iterations: overlap defect 6.76e-07 < accuracyScf = 1.00e-06, with the orbitals still moving by 1.16e-03 (2p_1/2). >> [EOL-C3] cost estimate: 3 CSFs over 4 subshells, 1 target level(s); predicted peak 1.6 GB (measured law 1.58 GB + nCsf x (1.55 + 0.097 (nLev-1)) MB). >> [EOL-C3] time estimate for this layer: ~12 s single-threaded, WITHIN A FACTOR OF ABOUT TWO (anchor 4 s/CSF, measured on C-like U at 4/67/264/658 CSFs; it under-predicts for a larger or lower-symmetry expansion). >> [EOL-C3] frozen and NOT optimized: 1s_1/2, 2s_1/2; 2 of 4 subshells are varied. >> [EOL-C3] iter 1: E = -14.60780974227213 |grad| = 0.04364002577313344 step = 1.0 >> [EOL-C3] accepted at trial 2, tStep = 5.000e-01, planned = +0.2855, actual-disp = +0.2871 >> [EOL-C3] iter 2: E = -14.608503790217217 |grad| = 0.057746978585667234 step = 0.65 >> [EOL-C3] accepted at trial 1, tStep = 6.500e-01, planned = +0.8042, actual-disp = +0.8094 >> [EOL-C3] iter 3: E = -14.610857653319664 |grad| = 0.038672774433403376 step = 0.8450000000000001 >> [EOL-C3] accepted at trial 1, tStep = 8.450e-01, planned = +0.2227, actual-disp = +0.2263 >> [EOL-C3] iter 4: E = -14.612366390362332 |grad| = 0.02958144798130665 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.4761, actual-disp = +0.4790 >> [EOL-C3] iter 5: E = -14.613491163529863 |grad| = 0.01934621420202182 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.7188, actual-disp = +0.7187 >> [EOL-C3] iter 6: E = -14.613673152258553 |grad| = 0.011357098993410418 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.6910, actual-disp = +0.6914 >> [EOL-C3] iter 7: E = -14.613864895529673 |grad| = 0.0061688167193663145 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.6369, actual-disp = +0.6373 >> [EOL-C3] iter 8: E = -14.613965197385504 |grad| = 0.006327945597493296 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.7045, actual-disp = +0.7047 >> [EOL-C3] iter 9: E = -14.613997240835598 |grad| = 0.005072905232311147 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.7166, actual-disp = +0.7166 >> [EOL-C3] iter 10: E = -14.614020906183363 |grad| = 0.003206051010082423 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.6771, actual-disp = +0.6770 >> [EOL-C3] iter 11: E = -14.614038362739455 |grad| = 0.0022291416152602304 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.6616, actual-disp = +0.6616 >> [EOL-C3] iter 12: E = -14.61404616503258 |grad| = 0.002216483931362809 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.7067, actual-disp = +0.7068 >> [EOL-C3] iter 13: E = -14.61404957631659 |grad| = 0.0018489438058662576 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.7149, actual-disp = +0.7149 >> [EOL-C3] iter 14: E = -14.614052175196273 |grad| = 0.0012111046530277167 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.6766, actual-disp = +0.6767 >> [EOL-C3] iter 15: E = -14.614054055304008 |grad| = 0.0007113062886561477 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.6622, actual-disp = +0.6622 >> [EOL-C3] iter 16: E = -14.614054893015899 |grad| = 0.0006376488282576248 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.7197, actual-disp = +0.7197 >> [EOL-C3] iter 17: E = -14.614055280274236 |grad| = 0.0005681407147659686 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.7295, actual-disp = +0.7295 >> [EOL-C3] iter 18: E = -14.614055632079396 |grad| = 0.00047023797965628543 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.6115, actual-disp = +0.6115 >> [EOL-C3] iter 19: E = -14.61405594329934 |grad| = 0.0003471958994790416 step = 1.0 >> [EOL-C3] accepted at trial 2, tStep = 5.000e-01, planned = +0.4771, actual-disp = +0.4771 >> [EOL-C3] iter 20: E = -14.614056099294123 |grad| = 0.0006013857230532279 step = 0.65 >> [EOL-C3] accepted at trial 1, tStep = 6.500e-01, planned = +0.8354, actual-disp = +0.8354 >> [EOL-C3] iter 21: E = -14.614056234909675 |grad| = 0.0005064624069409856 step = 0.8450000000000001 >> [EOL-C3] accepted at trial 1, tStep = 8.450e-01, planned = +0.6760, actual-disp = +0.6760 >> [EOL-C3] iter 22: E = -14.614056443352677 |grad| = 0.00033814669561916074 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.7325, actual-disp = +0.7325 >> [EOL-C3] iter 23: E = -14.614056561088928 |grad| = 0.0002767336006043492 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.7278, actual-disp = +0.7278 >> [EOL-C3] iter 24: E = -14.614056689909825 |grad| = 0.0002894373945705548 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.7343, actual-disp = +0.7343 >> [EOL-C3] iter 25: E = -14.614056824642498 |grad| = 0.0003506304408761872 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.7353, actual-disp = +0.7353 >> [EOL-C3] iter 26: E = -14.614056983483742 |grad| = 0.00039864604020831753 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.6863, actual-disp = +0.6863 >> [EOL-C3] iter 27: E = -14.614057183252827 |grad| = 0.0004592792199979197 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.6734, actual-disp = +0.6734 >> [EOL-C3] iter 28: E = -14.61405740861791 |grad| = 0.00043953047924063664 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.7200, actual-disp = +0.7200 >> [EOL-C3] iter 29: E = -14.614057645535409 |grad| = 0.000425513179663131 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.7333, actual-disp = +0.7333 >> [EOL-C3] iter 30: E = -14.614057889895244 |grad| = 0.00044482945668342246 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.7491, actual-disp = +0.7491 >> [EOL-C3] iter 31: E = -14.614058159630424 |grad| = 0.00048047261658463796 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.7057, actual-disp = +0.7057 >> [EOL-C3] iter 32: E = -14.614058464314043 |grad| = 0.00047406055033277864 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.6822, actual-disp = +0.6822 >> [EOL-C3] iter 33: E = -14.614058676562259 |grad| = 0.00036705672495178615 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.6817, actual-disp = +0.6817 >> [EOL-C3] iter 34: E = -14.614058789572708 |grad| = 0.00026144435125949187 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.5100, actual-disp = +0.5100 >> [EOL-C3] iter 35: E = -14.614058847283504 |grad| = 0.0003109490839484851 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.1541, actual-disp = +0.1541 >> [EOL-C3] iter 36: E = -14.614058874235866 |grad| = 0.00028721419974325806 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.6733, actual-disp = +0.6733 >> [EOL-C3] iter 37: E = -14.614058942885418 |grad| = 0.00017421500066531996 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.6835, actual-disp = +0.6835 >> [EOL-C3] iter 38: E = -14.61405897549465 |grad| = 0.00011333178659449809 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.6933, actual-disp = +0.6933 >> [EOL-C3] iter 39: E = -14.61405899230593 |grad| = 8.585347860175883e-5 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.7047, actual-disp = +0.7047 >> [EOL-C3] iter 40: E = -14.614059002884128 |grad| = 7.204749858596583e-5 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.6760, actual-disp = +0.6760 >> [EOL-C3] iter 41: E = -14.614059009690342 |grad| = 5.7986784515044e-5 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.6700, actual-disp = +0.6700 >> [EOL-C3] iter 42: E = -14.614059012881372 |grad| = 4.2649328453594487e-5 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.6883, actual-disp = +0.6883 >> [EOL-C3] iter 43: E = -14.614059014508074 |grad| = 2.9459891717344913e-5 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.6074, actual-disp = +0.6074 >> [EOL-C3] iter 44: E = -14.614059015590975 |grad| = 2.3988872273960884e-5 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.5417, actual-disp = +0.5417 >> [EOL-C3] iter 45: E = -14.614059016193009 |grad| = 2.031627407285016e-5 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.7114, actual-disp = +0.7114 >> [EOL-C3] iter 46: E = -14.614059016522923 |grad| = 1.4513869359837918e-5 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.6819, actual-disp = +0.6819 >> [EOL-C3] iter 47: E = -14.6140590167626 |grad| = 9.403829995566614e-6 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.6950, actual-disp = +0.6950 >> [EOL-C3] iter 48: E = -14.614059016898025 |grad| = 7.23092936448285e-6 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.6632, actual-disp = +0.6632 >> [EOL-C3] iter 49: E = -14.614059016970334 |grad| = 6.169249781688223e-6 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.6908, actual-disp = +0.6908 >> [EOL-C3] iter 50: E = -14.614059017004243 |grad| = 4.898551902018211e-6 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.5667, actual-disp = +0.5667 >> [EOL-C3] iter 51: E = -14.614059017023985 |grad| = 4.197117329863344e-6 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.2425, actual-disp = +0.2425 >> [EOL-C3] iter 52: E = -14.614059017032531 |grad| = 4.5357464550343185e-6 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.6867, actual-disp = +0.6867 >> [EOL-C3] iter 53: E = -14.614059017046483 |grad| = 2.4323791527887604e-6 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.6307, actual-disp = +0.6307 >> [EOL-C3] iter 54: E = -14.614059017053007 |grad| = 1.279221971959423e-6 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.7252, actual-disp = +0.7252 >> [EOL-C3] iter 55: E = -14.614059017055162 |grad| = 1.5355066673060248e-6 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.7418, actual-disp = +0.7418 >> [EOL-C3] iter 56: E = -14.614059017057219 |grad| = 1.703197637328739e-6 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.7172, actual-disp = +0.7172 >> [EOL-C3] iter 57: E = -14.61405901705941 |grad| = 1.4967336934496571e-6 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.6807, actual-disp = +0.6807 >> [EOL-C3] iter 58: E = -14.614059017061027 |grad| = 1.0835986435210205e-6 step = 1.0 >> [EOL-C3] accepted at trial 1, tStep = 1.000e+00, planned = +0.7053, actual-disp = +0.7053 >> [EOL-C3] iter 59: E = -14.614059017061942 |grad| = 8.912215635001908e-7 step = 1.0 >> [EOL-C3] CONVERGED at iteration 59: |grad| = 8.912215635001908e-7 < accuracyScf = 1.0e-6, tStep = 1.0. > Compute CI matrix of dimension 3 x 3 for the symmetry 0^+ ... ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 0 + -1.461405901706e+01 -3.976688012323e+02 -3.976688012323e+02 0.000000000e+00 0.000000000e+00 >> [RAS step 2] what this layer did: >> level 1 J^P = 0 + E = -14.61405902 Ha weight on the reference CSFs = 0.90457 >> level 2 J^P = 0 + E = -14.31445576 Ha weight on the reference CSFs = 0.00000 <-- NOT a reference level >> level 3 J^P = 0 + E = -14.16628188 Ha weight on the reference CSFs = 0.09543 <-- NOT a reference level >> varied subshell 2p_1/2 = 2.5266 a.u. norm = 1.000000 >> varied subshell 2p_3/2 = 2.5270 a.u. norm = 1.000000 testRepresentation_RasExpansion():: [OK] (Re-) Define the standard grid with 392 grid points. >>> include Configuration: 1s_1/2^2 2s_1/2^1 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -3.20273042e+01 -3.20273113e+01 +2.19816839e-07 2 2s_1/2 -8.00853629e+00 -8.00853549e+00 -9.94704579e-08 3 3s_1/2 -3.55862938e+00 -3.55858988e+00 -1.10988366e-05 4 4s_1/2 -2.00152778e+00 -2.00138659e+00 -7.05386923e-05 5 5s_1/2 -1.28112168e+00 -1.28074263e+00 -2.95874266e-04 6 6s_1/2 -9.11755362e-01 -8.89331258e-01 -2.45944316e-02 7 7s_1/2 -8.86654192e-01 -6.53345470e-01 -2.63133840e-01 : : 57 57s_1/2 +3.77440377e+08 -9.84976604e-03 +1.00000000e+00 58 58s_1/2 +7.94760013e+08 -9.51303737e-03 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -2.3342468e+01; self-cons'cy = 1.5685e-01 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.4439152e+00; self-cons'cy = 2.8626e-01 [1.0000e+02 for sym-block kappa = -1] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -2.3855553e+01; self-cons'cy = 1.0871e-02 [4.0392e-02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.5528803e+00; self-cons'cy = 1.2112e-02 [4.0392e-02 for sym-block kappa = -1] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -2.3819794e+01; self-cons'cy = 7.5006e-04 [2.1666e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.5470449e+00; self-cons'cy = 6.4126e-04 [2.1666e-03 for sym-block kappa = -1] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -2.3820495e+01; self-cons'cy = 1.4716e-05 [2.9483e-05 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.5471471e+00; self-cons'cy = 1.1234e-05 [2.9483e-05 for sym-block kappa = -1] Iteration 5 for symmetries ... 1s_1/2:: en [a.u.] = -2.3820493e+01; self-cons'cy = 3.0227e-08 [9.3785e-08 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.5471470e+00; self-cons'cy = 6.7135e-10 [9.3785e-08 for sym-block kappa = -1] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 614.1 a.u.; outermost orbital reaches 3.65 a.u., largest extent/box = 0.006 (2s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^+ ... ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 1/2 + -6.422645945726e+01 -1.747690980989e+03 -1.747690980989e+03 0.000000000e+00 0.000000000e+00 Compute an approximate Green function expansion ... --------------------------------------------------- >> From configurations generated shell list Shell[1s, 2s, 2p, 3s, 3p, 3d, 4s, 4p, 4d, 5s, 5p, 5d] .. >> Generate Configuration: 1s^2 2s^1 >> Generate Configuration: 1s^2 2s^0 2p^1 >> Generate Configuration: 1s^2 2s^0 3s^1 >> Generate Configuration: 1s^2 2s^0 3p^1 >> Generate Configuration: 1s^2 2s^0 3d^1 >> Generate Configuration: 1s^2 2s^0 4s^1 >> Generate Configuration: 1s^2 2s^0 4p^1 >> Generate Configuration: 1s^2 2s^0 4d^1 >> Generate Configuration: 1s^2 2s^0 5s^1 >> Generate Configuration: 1s^2 2s^0 5p^1 >> Generate Configuration: 1s^2 2s^0 5d^1 >> Generate Configuration: 1s^2 2s^1 >> Generate Configuration: 1s^1 2s^2 >> Generate Configuration: 1s^1 2s^1 2p^1 >> Generate Configuration: 1s^1 2s^1 3s^1 >> Generate Configuration: 1s^1 2s^1 3p^1 >> Generate Configuration: 1s^1 2s^1 3d^1 >> Generate Configuration: 1s^1 2s^1 4s^1 >> Generate Configuration: 1s^1 2s^1 4p^1 >> Generate Configuration: 1s^1 2s^1 4d^1 >> Generate Configuration: 1s^1 2s^1 5s^1 >> Generate Configuration: 1s^1 2s^1 5p^1 >> Generate Configuration: 1s^1 2s^1 5d^1 >> Number of generated configurations for JenaAtomicCalculator.Basics.DeExciteSingleElectron() is: 23 (before) and 22 (after). Generated configurations: ------------------------------------------------------------------------------------- (1) 1s^2 2s^1 (2) 1s^2 2s^0 2p^1 (3) 1s^2 2s^0 3s^1 (4) 1s^2 2s^0 3p^1 (5) 1s^2 2s^0 3d^1 (6) 1s^2 2s^0 4s^1 (7) 1s^2 2s^0 4p^1 (8) 1s^2 2s^0 4d^1 (9) 1s^2 2s^0 5s^1 (10) 1s^2 2s^0 5p^1 (11) 1s^2 2s^0 5d^1 (12) 1s^1 2s^2 (13) 1s^1 2s^1 2p^1 (14) 1s^1 2s^1 3s^1 (15) 1s^1 2s^1 3p^1 (16) 1s^1 2s^1 3d^1 (17) 1s^1 2s^1 4s^1 (18) 1s^1 2s^1 4p^1 (19) 1s^1 2s^1 4d^1 (20) 1s^1 2s^1 5s^1 (21) 1s^1 2s^1 5p^1 (22) 1s^1 2s^1 5d^1 ------------------------------------------------------------------------------------- >> Generated subshell list: Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2, 3p_1/2, 3p_3/2, 3d_3/2, 3d_5/2, 4s_1/2, 4p_1/2, 4p_3/2, 4d_3/2, 4d_5/2, 5s_1/2, 5p_1/2, 5p_3/2, 5d_3/2, 5d_5/2] >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -2.38204934e+01 -3.20273113e+01 +3.44527619e-01 2 2s_1/2 -4.54714706e+00 -8.00853549e+00 +7.61222011e-01 3 3s_1/2 -1.75788357e+00 -3.55858988e+00 +1.02436040e+00 4 4s_1/2 -9.20331815e-01 -2.00138659e+00 +1.17463589e+00 5 5s_1/2 -5.68196063e-01 -1.28074263e+00 +1.25405051e+00 6 6s_1/2 -3.87535500e-01 -8.89331258e-01 +1.29483817e+00 7 7s_1/2 -3.61437859e-01 -6.53345470e-01 +8.07628764e-01 : : 57 57s_1/2 +3.77440388e+08 -9.84976604e-03 +1.00000000e+00 58 58s_1/2 +7.94760023e+08 -9.51303737e-03 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -4.11670667e+00 -8.00853549e+00 +9.45374336e-01 2 3p_1/2 -1.63958617e+00 -3.55858988e+00 +1.17041956e+00 3 4p_1/2 -8.73026356e-01 -2.00138659e+00 +1.29246984e+00 4 5p_1/2 -5.44886822e-01 -1.28074263e+00 +1.35047459e+00 5 6p_1/2 -3.73698947e-01 -8.89331258e-01 +1.37980670e+00 6 7p_1/2 -2.76312162e-01 -6.53345470e-01 +1.36451941e+00 7 8p_1/2 -2.23295535e-01 -5.00193270e-01 +1.24005048e+00 : : 56 57p_1/2 +3.18239152e+08 -9.84976604e-03 +1.00000000e+00 57 58p_1/2 +6.66654575e+08 -9.51303737e-03 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -4.11359976e+00 -8.00170477e+00 +9.45183109e-01 2 3p_3/2 -1.63874355e+00 -3.55656582e+00 +1.17030043e+00 3 4p_3/2 -8.72724534e-01 -2.00053275e+00 +1.29228430e+00 4 5p_3/2 -5.44783391e-01 -1.28030549e+00 +1.35011844e+00 5 6p_3/2 -4.51623738e-01 -8.89078304e-01 +9.68626158e-01 6 7p_3/2 -3.71872434e-01 -6.53186184e-01 +7.56479168e-01 7 8p_3/2 -2.71381621e-01 -5.00086566e-01 +8.42742939e-01 : : 56 57p_3/2 +2.71919593e+08 -9.84947113e-03 +1.00000000e+00 57 58p_3/2 +5.17599778e+08 -9.51275745e-03 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 3d_3/2 -1.56852548e+00 -3.55656582e+00 +1.26745811e+00 2 4d_3/2 -8.39345358e-01 -2.00053275e+00 +1.38344411e+00 3 5d_3/2 -5.27872852e-01 -1.28030549e+00 +1.42540508e+00 4 6d_3/2 -3.63465326e-01 -8.89078304e-01 +1.44611587e+00 5 7d_3/2 -2.67210160e-01 -6.53186184e-01 +1.44446612e+00 6 8d_3/2 -2.04714910e-01 -5.00086566e-01 +1.44284388e+00 7 9d_3/2 -1.74218108e-01 -3.95124084e-01 +1.26798517e+00 : : 55 57d_3/2 +2.31163153e+08 -9.84947113e-03 +1.00000000e+00 56 58d_3/2 +4.35542333e+08 -9.51275745e-03 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 3d_5/2 -1.56833522e+00 -3.55589222e+00 +1.26730368e+00 2 4d_5/2 -8.39289024e-01 -2.00024856e+00 +1.38326548e+00 3 5d_5/2 -5.79945481e-01 -1.28015999e+00 +1.20737988e+00 4 6d_5/2 -5.27820597e-01 -8.88994098e-01 +6.84273222e-01 5 7d_5/2 -3.63068436e-01 -6.53133157e-01 +7.98925748e-01 6 8d_5/2 -2.65892886e-01 -5.00051042e-01 +8.80648445e-01 7 9d_5/2 -2.02304065e-01 -3.95099135e-01 +9.52996526e-01 : : 55 57d_5/2 +1.99656021e+08 -9.84937293e-03 +1.00000000e+00 56 58d_5/2 +3.54155879e+08 -9.51266425e-03 +1.00000000e+00 ----------------------------------------------------------------------------- (Re-) Define a new standard subshell list. Relativistic orbitals: -------------------------------------------------------------- Subshell isBound energy [a.u.] energy [eV] st-grid -------------------------------------------------------------- 1s_1/2 true -2.38204934e+01 -6.48188641e+02 true 2s_1/2 true -4.54714706e+00 -1.23734174e+02 true 2p_1/2 true -4.11670667e+00 -1.12021294e+02 true 2p_3/2 true -4.11359976e+00 -1.11936751e+02 true 3s_1/2 true -1.75788357e+00 -4.78344484e+01 true 3p_1/2 true -1.63958617e+00 -4.46154121e+01 true 3p_3/2 true -1.63874355e+00 -4.45924833e+01 true 3d_3/2 true -1.56852548e+00 -4.26817524e+01 true 3d_5/2 true -1.56833522e+00 -4.26765751e+01 true 4s_1/2 true -9.20331815e-01 -2.50435043e+01 true 4p_1/2 true -8.73026356e-01 -2.37562572e+01 true 4p_3/2 true -8.72724534e-01 -2.37480442e+01 true 4d_3/2 true -8.39345358e-01 -2.28397505e+01 true 4d_5/2 true -8.39289024e-01 -2.28382176e+01 true 5s_1/2 true -5.68196063e-01 -1.54614024e+01 true 5p_1/2 true -5.44886822e-01 -1.48271256e+01 true 5p_3/2 true -5.44783391e-01 -1.48243112e+01 true 5d_3/2 true -5.27872852e-01 -1.43641519e+01 true 5d_5/2 true -5.79945481e-01 -1.57811203e+01 true -------------------------------------------------------------- (Re-) Define a new standard subshell list. Construct a basis with 14 CSF for J^P = LevelSymmetry[1/2 +] with 19 subshells: 1s_1/2 2s_1/2 ... 5d_3/2 5d_5/2 Compute a Green function multiplet in JenaAtomicCalculator.AtomicState.DampedSpaceCI() approach ... done with 14 levels (Re-) Define a new standard subshell list. Construct a basis with 15 CSF for J^P = LevelSymmetry[3/2 +] with 19 subshells: 1s_1/2 2s_1/2 ... 5d_3/2 5d_5/2 Compute a Green function multiplet in JenaAtomicCalculator.AtomicState.DampedSpaceCI() approach ... done with 15 levels Green function channels: Channel with 1/2 + symmetry, 14 levels and energies [Hartree]: -64.08035924965094 ... -38.74273280168559 Channel with 3/2 + symmetry, 15 levels and energies [Hartree]: -61.01568952562653 ... -38.7055578371028 testRepresentation_GreenExpansion():: [OK] Test the module MultipoleMoment ... Atomic computation: xx for Z = 26.0, for the process (comp.process) and with the initial configurations: final configurations: nuclearModel: Fermi nuclear model for Z = 26.0 with mass = 55.38, radius R = 3.756573410087755 fm and nuclear spin I = 0, dipole moment mu = 0.0, quadrupole moment Q = 0.0 and octupole moment Omega = 0.0. grid: Radial grid: rnt = 2.0e-6, h = 0.05, hp = 0.0, NoPoints = 392, ntL = 69, ntS = 71, orderL = 7, orderS = 8, nsL = 62, nsS = 63, ... r: [1.780504510281598e-8, 9.042759120177923e-8, 2.0787030685460475e-7] ... [564.4302351890452, 595.097239730825, 614.0606632064549] wr: [4.530145586285996e-8, 9.785739473901763e-8, 1.3358660616640612e-7] ... [34.882547080539766, 25.552825070730517, 11.829256033233948] tS: [0.0, 0.0, 0.0] ... [618.7099715607404, 618.7099715607404, 618.7099715607404] processSettings: multipoles: EmMultipole[E1] gauges: UseGauge[UseCoulomb] calcAnisotropy: false printBefore: false corePolarization: Do not apply core-polarization with alpha_c = 0.0 a.u., r_c = 0.0 a.u. core shells = Shell[]. lineSelection: Inactive LineSelection. photonEnergyShift: 0.0 mimimumPhotonEnergy: 0.0 maximumPhotonEnergy: 10000.0 calcBiorthogonal: false (Re-) Define the standard grid with 392 grid points. >>> include Configuration: 1s_1/2^1 2s_1/2^2 >>> include Configuration: 1s_1/2^1 2s_1/2^1 2p_1/2^0 2p_3/2^1 >>> include Configuration: 1s_1/2^1 2s_1/2^1 2p_1/2^1 2p_3/2^0 >>> include Configuration: 1s_1/2^1 2p_1/2^0 2p_3/2^2 >>> include Configuration: 1s_1/2^1 2p_1/2^1 2p_3/2^1 >>> include Configuration: 1s_1/2^1 2p_1/2^2 2p_3/2^0 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -3.41095882e+02 -3.41097837e+02 +5.73295018e-06 2 2s_1/2 -8.54687357e+01 -8.54689584e+01 +2.60511701e-06 3 3s_1/2 -3.78995842e+01 -3.78994478e+01 -3.59864792e-06 4 4s_1/2 -2.12868262e+01 -2.12819385e+01 -2.29610623e-04 5 5s_1/2 -1.36519705e+01 -1.36039714e+01 -3.51591153e-03 6 6s_1/2 -1.02520517e+01 -9.43887322e+00 -7.93186078e-02 7 7s_1/2 -8.91112594e+00 -6.93005925e+00 -2.22313848e-01 : : 57 57s_1/2 +3.77195989e+08 -1.04097479e-01 +1.00000000e+00 58 58s_1/2 +7.94517391e+08 -1.00537779e-01 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -8.54689642e+01 -8.54689584e+01 -6.80024590e-08 2 3p_1/2 -3.78995278e+01 -3.78994478e+01 -2.11029571e-06 3 4p_1/2 -2.12837495e+01 -2.12819385e+01 -8.50886394e-05 4 5p_1/2 -1.36165985e+01 -1.36039714e+01 -9.27333841e-04 5 6p_1/2 -9.52947812e+00 -9.43887322e+00 -9.50785568e-03 6 7p_1/2 -7.59081720e+00 -6.93005925e+00 -8.70470115e-02 7 8p_1/2 -6.26389406e+00 -5.30306679e+00 -1.53391367e-01 : : 56 57p_1/2 +3.17994860e+08 -1.04097479e-01 +1.00000000e+00 57 58p_1/2 +6.66411688e+08 -1.00537779e-01 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -8.46909856e+01 -8.46909743e+01 -1.33641893e-07 2 3p_3/2 -3.76688688e+01 -3.76687634e+01 -2.79849218e-06 3 4p_3/2 -2.11889585e+01 -2.11846929e+01 -2.01311266e-04 4 5p_3/2 -1.36451498e+01 -1.35542226e+01 -6.66370407e-03 5 6p_3/2 -1.16156566e+01 -9.41010352e+00 -1.89877609e-01 6 7p_3/2 -9.16527905e+00 -6.91195226e+00 -2.45854684e-01 7 8p_3/2 -6.58829584e+00 -5.29094223e+00 -1.96917935e-01 : : 56 57p_3/2 +2.71675109e+08 -1.04064077e-01 +1.00000000e+00 57 58p_3/2 +5.17355314e+08 -1.00506075e-01 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -3.2027330e+02; self-cons'cy = 3.1484e-02 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -7.4342758e+01; self-cons'cy = 6.9619e-02 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -7.2885861e+01; self-cons'cy = 7.9461e-02 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -7.2213658e+01; self-cons'cy = 7.9522e-02 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -3.2080096e+02; self-cons'cy = 8.2308e-04 [5.1984e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -7.4511789e+01; self-cons'cy = 1.1355e-03 [5.1984e-03 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -7.3093073e+01; self-cons'cy = 1.4195e-03 [4.3092e-03 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -7.2417567e+01; self-cons'cy = 1.4099e-03 [9.7666e-03 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -3.2078519e+02; self-cons'cy = 2.4567e-05 [1.4347e-04 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -7.4506951e+01; self-cons'cy = 3.2467e-05 [1.4347e-04 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -7.3087122e+01; self-cons'cy = 4.0709e-05 [1.1965e-04 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -7.2411715e+01; self-cons'cy = 4.0405e-05 [2.7134e-04 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -3.2078522e+02; self-cons'cy = 3.8015e-08 [1.9953e-07 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -7.4506958e+01; self-cons'cy = 4.5137e-08 [1.9953e-07 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -7.3087130e+01; self-cons'cy = 5.6539e-08 [1.6488e-07 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -7.2411724e+01; self-cons'cy = 5.6025e-08 [3.7249e-07 for sym-block kappa = -2] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 614.1 a.u.; outermost orbital reaches 0.90 a.u., largest extent/box = 0.001 (2s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 4 x 4 for the symmetry 1/2^+ ...> Compute CI matrix of dimension 3 x 3 for the symmetry 1/2^- ...> Compute CI matrix of dimension 3 x 3 for the symmetry 3/2^+ ...> Compute CI matrix of dimension 3 x 3 for the symmetry 3/2^- ...> Compute CI matrix of dimension 2 x 2 for the symmetry 5/2^+ ...> Compute CI matrix of dimension 1 x 1 for the symmetry 5/2^- ... ... done. ... done. ... done. ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 1/2 + -4.981539849277e+02 -1.355546038127e+04 -1.355546038127e+04 0.000000000e+00 0.000000000e+00 2 1/2 - -4.977445623707e+02 -1.354431942602e+04 -1.354431942602e+04 1.114095524e+01 1.114095524e+01 3 3/2 - -4.975619253276e+02 -1.353934961894e+04 -1.353934961894e+04 4.969807081e+00 1.611076233e+01 4 5/2 - -4.971294016692e+02 -1.352758005071e+04 -1.352758005071e+04 1.176956823e+01 2.788033056e+01 5 1/2 - -4.962336168828e+02 -1.350320450510e+04 -1.350320450510e+04 2.437554561e+01 5.225587617e+01 6 3/2 - -4.958595579409e+02 -1.349302584284e+04 -1.349302584284e+04 1.017866226e+01 6.243453843e+01 7 1/2 + -4.956041030238e+02 -1.348607456048e+04 -1.348607456048e+04 6.951282360e+00 6.938582079e+01 8 1/2 - -4.953388086805e+02 -1.347885553369e+04 -1.347885553369e+04 7.219026785e+00 7.660484758e+01 9 3/2 + -4.953008015999e+02 -1.347782130835e+04 -1.347782130835e+04 1.034225341e+00 7.763907292e+01 10 3/2 - -4.952258228106e+02 -1.347578103157e+04 -1.347578103157e+04 2.040276781e+00 7.967934970e+01 11 5/2 + -4.950242717706e+02 -1.347029654842e+04 -1.347029654842e+04 5.484483151e+00 8.516383285e+01 12 3/2 + -4.943500010954e+02 -1.345194870879e+04 -1.345194870879e+04 1.834783962e+01 1.035116725e+02 13 1/2 + -4.942771741918e+02 -1.344996698781e+04 -1.344996698781e+04 1.981720988e+00 1.054933935e+02 14 5/2 + -4.940862989443e+02 -1.344477300777e+04 -1.344477300777e+04 5.193980041e+00 1.106873735e+02 15 3/2 + -4.936140558007e+02 -1.343192261729e+04 -1.343192261729e+04 1.285039048e+01 1.235377640e+02 16 1/2 + -4.928915703660e+02 -1.341226278723e+04 -1.341226278723e+04 1.965983006e+01 1.431975940e+02 Dipole amplitudes: Compute dipole matrix of dimension 16 x 16 in the final- and initial-state bases for the transition [1- 6] ... done. < level=6 [J=3/2-] || D || 1 [1/2+] > = -5.25891e-02 0.00000e+00 < level=6 [J=3/2-] || D || 2 [1/2-] > = 0.00000e+00 0.00000e+00 < level=6 [J=3/2-] || D || 3 [3/2-] > = 0.00000e+00 0.00000e+00 < level=7 [J=1/2+] || D || 1 [1/2+] > = 0.00000e+00 0.00000e+00 Compute dipole matrix of dimension 16 x 16 in the final- and initial-state bases for the transition [2- 7] ... done. < level=7 [J=1/2+] || D || 2 [1/2-] > = 6.85646e-02 0.00000e+00 Compute dipole matrix of dimension 16 x 16 in the final- and initial-state bases for the transition [3- 7] ... done. < level=7 [J=1/2+] || D || 3 [3/2-] > = -1.56123e-01 0.00000e+00 Compute dipole matrix of dimension 16 x 16 in the final- and initial-state bases for the transition [1- 8] ... done. < level=8 [J=1/2-] || D || 1 [1/2+] > = -1.35595e-01 0.00000e+00 < level=8 [J=1/2-] || D || 2 [1/2-] > = 0.00000e+00 0.00000e+00 < level=8 [J=1/2-] || D || 3 [3/2-] > = 0.00000e+00 0.00000e+00 testModule_MultipoleMoment():: [OK] Test the module WeakInteractionMoment ... (Re-) Define the standard grid with 1155 grid points. testModule_WeakInteractionMoment():: [OK] Test the module Einstein ... (Re-) Define the standard grid with 392 grid points. >>> include Configuration: 1s_1/2^1 2s_1/2^2 >>> include Configuration: 1s_1/2^1 2s_1/2^1 2p_1/2^0 2p_3/2^1 >>> include Configuration: 1s_1/2^1 2s_1/2^1 2p_1/2^1 2p_3/2^0 >>> include Configuration: 1s_1/2^1 2p_1/2^0 2p_3/2^2 >>> include Configuration: 1s_1/2^1 2p_1/2^1 2p_3/2^1 >>> include Configuration: 1s_1/2^1 2p_1/2^2 2p_3/2^0 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -6.59572821e+02 -6.59583512e+02 +1.62080606e-05 2 2s_1/2 -1.65624908e+02 -1.65626275e+02 +8.25310719e-06 3 3s_1/2 -7.32848259e+01 -7.32847802e+01 -6.24575804e-07 4 4s_1/2 -4.10942725e+01 -4.10855060e+01 -2.13326091e-04 5 5s_1/2 -2.63079944e+01 -2.62329647e+01 -2.85197191e-03 6 6s_1/2 -1.96397837e+01 -1.81861550e+01 -7.40144998e-02 7 7s_1/2 -1.73262904e+01 -1.33439712e+01 -2.29842575e-01 : : 57 57s_1/2 +3.77087874e+08 -1.99688825e-01 +1.00000000e+00 58 58s_1/2 +7.94410056e+08 -1.92858369e-01 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -1.65626269e+02 -1.65626275e+02 +3.51639247e-08 2 3p_1/2 -7.32849532e+01 -7.32847802e+01 -2.36117638e-06 3 4p_1/2 -4.10886914e+01 -4.10855060e+01 -7.75246638e-05 4 5p_1/2 -2.62516682e+01 -2.62329647e+01 -7.12466884e-04 5 6p_1/2 -1.83144605e+01 -1.81861550e+01 -7.00569567e-03 6 7p_1/2 -1.45569913e+01 -1.33439712e+01 -8.33290360e-02 7 8p_1/2 -1.22267253e+01 -1.02061694e+01 -1.65257327e-01 : : 56 57p_1/2 +3.17886794e+08 -1.99688825e-01 +1.00000000e+00 57 58p_1/2 +6.66304240e+08 -1.92858369e-01 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -1.62704880e+02 -1.62704858e+02 -1.31660500e-07 2 3p_3/2 -7.24182139e+01 -7.24179626e+01 -3.47026461e-06 3 4p_3/2 -4.07287311e+01 -4.07203638e+01 -2.05439065e-04 4 5p_3/2 -2.61993088e+01 -2.60463105e+01 -5.83978247e-03 5 6p_3/2 -2.23540987e+01 -1.80782839e+01 -1.91276545e-01 6 7p_3/2 -1.76953851e+01 -1.32761162e+01 -2.49741325e-01 7 8p_3/2 -1.27528151e+01 -1.01607532e+01 -2.03254098e-01 : : 56 57p_3/2 +2.71566962e+08 -1.99564124e-01 +1.00000000e+00 57 58p_3/2 +5.17247170e+08 -1.92740010e-01 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -6.3041907e+02; self-cons'cy = 2.2600e-02 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.4997690e+02; self-cons'cy = 4.9582e-02 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.4788974e+02; self-cons'cy = 5.6573e-02 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.4525770e+02; self-cons'cy = 5.6654e-02 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -6.3095307e+02; self-cons'cy = 4.2335e-04 [2.8318e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.5014962e+02; self-cons'cy = 5.7550e-04 [2.8318e-03 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.4810272e+02; self-cons'cy = 7.1955e-04 [2.3512e-03 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.4546409e+02; self-cons'cy = 7.0992e-04 [5.5036e-03 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -6.3094151e+02; self-cons'cy = 9.1573e-06 [5.6101e-05 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.5014605e+02; self-cons'cy = 1.1869e-05 [5.6101e-05 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.4809831e+02; self-cons'cy = 1.4887e-05 [4.6888e-05 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.4545983e+02; self-cons'cy = 1.4665e-05 [1.0948e-04 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -6.3094153e+02; self-cons'cy = 1.1043e-08 [5.9942e-08 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.5014606e+02; self-cons'cy = 1.2714e-08 [5.9942e-08 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.4809832e+02; self-cons'cy = 1.5944e-08 [4.9700e-08 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.4545983e+02; self-cons'cy = 1.5649e-08 [1.1551e-07 for sym-block kappa = -2] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 614.1 a.u.; outermost orbital reaches 0.63 a.u., largest extent/box = 0.001 (2s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 4 x 4 for the symmetry 1/2^+ ...> Compute CI matrix of dimension 3 x 3 for the symmetry 1/2^- ...> Compute CI matrix of dimension 3 x 3 for the symmetry 3/2^+ ...> Compute CI matrix of dimension 3 x 3 for the symmetry 3/2^- ...> Compute CI matrix of dimension 2 x 2 for the symmetry 5/2^+ ...> Compute CI matrix of dimension 1 x 1 for the symmetry 5/2^- ... ... done. ... done. ... done. ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 1/2 + -9.711513570429e+02 -2.642637446034e+04 -2.642637446034e+04 0.000000000e+00 0.000000000e+00 2 1/2 - -9.705585950234e+02 -2.641024458421e+04 -2.641024458421e+04 1.612987613e+01 1.612987613e+01 3 3/2 - -9.700618222271e+02 -2.639672670789e+04 -2.639672670789e+04 1.351787632e+01 2.964775245e+01 4 1/2 - -9.683373970101e+02 -2.634980270764e+04 -2.634980270764e+04 4.692400024e+01 7.657175270e+01 5 5/2 - -9.680801507340e+02 -2.634280267992e+04 -2.634280267992e+04 7.000027721e+00 8.357178042e+01 6 1/2 + -9.670823968594e+02 -2.631565241409e+04 -2.631565241409e+04 2.715026583e+01 1.107220463e+02 7 3/2 - -9.664763055566e+02 -2.629915982968e+04 -2.629915982968e+04 1.649258440e+01 1.272146307e+02 8 1/2 - -9.657191544116e+02 -2.627855669760e+04 -2.627855669760e+04 2.060313208e+01 1.478177627e+02 9 3/2 - -9.654558597244e+02 -2.627139208423e+04 -2.627139208423e+04 7.164613370e+00 1.549823761e+02 10 3/2 + -9.653921562804e+02 -2.626965862523e+04 -2.626965862523e+04 1.733459005e+00 1.567158351e+02 11 5/2 + -9.647933822011e+02 -2.625336515261e+04 -2.625336515261e+04 1.629347261e+01 1.730093077e+02 12 1/2 + -9.642061605179e+02 -2.623738603671e+04 -2.623738603671e+04 1.597911590e+01 1.889884236e+02 13 3/2 + -9.640688659942e+02 -2.623365006243e+04 -2.623365006243e+04 3.735974283e+00 1.927243979e+02 14 5/2 + -9.623032780223e+02 -2.618560596658e+04 -2.618560596658e+04 4.804409585e+01 2.407684938e+02 15 3/2 + -9.614508722403e+02 -2.616241082380e+04 -2.616241082380e+04 2.319514278e+01 2.639636365e+02 16 1/2 + -9.606820632274e+02 -2.614149046497e+04 -2.614149046497e+04 2.092035883e+01 2.848839954e+02 Einstein.computeLines(): The computation of the transition amplitudes and properties starts now ... --------------------------------------------------------------------------------------------------- Selected Einstein lines: ------------------------------------------------------------------------------------------------------------------- i-level-f i--J^P--f Energy List of multipoles [eV] ------------------------------------------------------------------------------------------------------------------- 5 -- 1 5/2 - --> 1/2 + 8.35717804e+01 M2(Magnetic) 5 -- 2 5/2 - --> 1/2 - 6.74419043e+01 E2(Coulomb), E2(Babushkin) 5 -- 3 5/2 - --> 3/2 - 5.39240280e+01 M1(Magnetic), E2(Coulomb), E2(Babushkin) 5 -- 4 5/2 - --> 1/2 - 7.00002772e+00 E2(Coulomb), E2(Babushkin) 7 -- 1 3/2 - --> 1/2 + 1.27214631e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 7 -- 2 3/2 - --> 1/2 - 1.11084755e+02 M1(Magnetic), E2(Coulomb), E2(Babushkin) 7 -- 3 3/2 - --> 3/2 - 9.75668782e+01 M1(Magnetic), E2(Coulomb), E2(Babushkin) 7 -- 4 3/2 - --> 1/2 - 5.06428780e+01 M1(Magnetic), E2(Coulomb), E2(Babushkin) 7 -- 5 3/2 - --> 5/2 - 4.36428502e+01 M1(Magnetic), E2(Coulomb), E2(Babushkin) 7 -- 6 3/2 - --> 1/2 + 1.64925844e+01 E1(Coulomb), E1(Babushkin), M2(Magnetic) 10 -- 1 3/2 + --> 1/2 + 1.56715835e+02 M1(Magnetic), E2(Coulomb), E2(Babushkin) 10 -- 2 3/2 + --> 1/2 - 1.40585959e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 10 -- 3 3/2 + --> 3/2 - 1.27068083e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 10 -- 4 3/2 + --> 1/2 - 8.01440824e+01 E1(Coulomb), E1(Babushkin), M2(Magnetic) 10 -- 5 3/2 + --> 5/2 - 7.31440547e+01 E1(Coulomb), E1(Babushkin), M2(Magnetic) 10 -- 6 3/2 + --> 1/2 + 4.59937889e+01 M1(Magnetic), E2(Coulomb), E2(Babushkin) 10 -- 7 3/2 + --> 3/2 - 2.95012045e+01 E1(Coulomb), E1(Babushkin), M2(Magnetic) 10 -- 8 3/2 + --> 1/2 - 8.89807237e+00 E1(Coulomb), E1(Babushkin), M2(Magnetic) 10 -- 9 3/2 + --> 3/2 - 1.73345900e+00 E1(Coulomb), E1(Babushkin), M2(Magnetic) 11 -- 1 5/2 + --> 1/2 + 1.73009308e+02 E2(Coulomb), E2(Babushkin) 11 -- 2 5/2 + --> 1/2 - 1.56879432e+02 M2(Magnetic) 11 -- 3 5/2 + --> 3/2 - 1.43361555e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 11 -- 4 5/2 + --> 1/2 - 9.64375550e+01 M2(Magnetic) 11 -- 5 5/2 + --> 5/2 - 8.94375273e+01 E1(Coulomb), E1(Babushkin), M2(Magnetic) 11 -- 6 5/2 + --> 1/2 + 6.22872615e+01 E2(Coulomb), E2(Babushkin) 11 -- 7 5/2 + --> 3/2 - 4.57946771e+01 E1(Coulomb), E1(Babushkin), M2(Magnetic) 11 -- 8 5/2 + --> 1/2 - 2.51915450e+01 M2(Magnetic) 11 -- 9 5/2 + --> 3/2 - 1.80269316e+01 E1(Coulomb), E1(Babushkin), M2(Magnetic) 11 -- 10 5/2 + --> 3/2 + 1.62934726e+01 M1(Magnetic), E2(Coulomb), E2(Babushkin) 12 -- 1 1/2 + --> 1/2 + 1.88988424e+02 M1(Magnetic) 12 -- 2 1/2 + --> 1/2 - 1.72858547e+02 E1(Coulomb), E1(Babushkin) 12 -- 3 1/2 + --> 3/2 - 1.59340671e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 12 -- 4 1/2 + --> 1/2 - 1.12416671e+02 E1(Coulomb), E1(Babushkin) 12 -- 5 1/2 + --> 5/2 - 1.05416643e+02 M2(Magnetic) 12 -- 6 1/2 + --> 1/2 + 7.82663774e+01 M1(Magnetic) 12 -- 7 1/2 + --> 3/2 - 6.17737930e+01 E1(Coulomb), E1(Babushkin), M2(Magnetic) 12 -- 8 1/2 + --> 1/2 - 4.11706609e+01 E1(Coulomb), E1(Babushkin) 12 -- 9 1/2 + --> 3/2 - 3.40060475e+01 E1(Coulomb), E1(Babushkin), M2(Magnetic) 12 -- 10 1/2 + --> 3/2 + 3.22725885e+01 M1(Magnetic), E2(Coulomb), E2(Babushkin) 12 -- 11 1/2 + --> 5/2 + 1.59791159e+01 E2(Coulomb), E2(Babushkin) 13 -- 1 3/2 + --> 1/2 + 1.92724398e+02 M1(Magnetic), E2(Coulomb), E2(Babushkin) 13 -- 2 3/2 + --> 1/2 - 1.76594522e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 13 -- 3 3/2 + --> 3/2 - 1.63076645e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 13 -- 4 3/2 + --> 1/2 - 1.16152645e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 13 -- 5 3/2 + --> 5/2 - 1.09152617e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 13 -- 6 3/2 + --> 1/2 + 8.20023517e+01 M1(Magnetic), E2(Coulomb), E2(Babushkin) 13 -- 7 3/2 + --> 3/2 - 6.55097673e+01 E1(Coulomb), E1(Babushkin), M2(Magnetic) 13 -- 8 3/2 + --> 1/2 - 4.49066352e+01 E1(Coulomb), E1(Babushkin), M2(Magnetic) 13 -- 9 3/2 + --> 3/2 - 3.77420218e+01 E1(Coulomb), E1(Babushkin), M2(Magnetic) 13 -- 10 3/2 + --> 3/2 + 3.60085628e+01 M1(Magnetic), E2(Coulomb), E2(Babushkin) 13 -- 11 3/2 + --> 5/2 + 1.97150902e+01 M1(Magnetic), E2(Coulomb), E2(Babushkin) 13 -- 12 3/2 + --> 1/2 + 3.73597428e+00 M1(Magnetic), E2(Coulomb), E2(Babushkin) 14 -- 1 5/2 + --> 1/2 + 2.40768494e+02 E2(Coulomb), E2(Babushkin) 14 -- 2 5/2 + --> 1/2 - 2.24638618e+02 M2(Magnetic) 14 -- 3 5/2 + --> 3/2 - 2.11120741e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 14 -- 4 5/2 + --> 1/2 - 1.64196741e+02 M2(Magnetic) 14 -- 5 5/2 + --> 5/2 - 1.57196713e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 14 -- 6 5/2 + --> 1/2 + 1.30046448e+02 E2(Coulomb), E2(Babushkin) 14 -- 7 5/2 + --> 3/2 - 1.13553863e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 14 -- 8 5/2 + --> 1/2 - 9.29507310e+01 M2(Magnetic) 14 -- 9 5/2 + --> 3/2 - 8.57861177e+01 E1(Coulomb), E1(Babushkin), M2(Magnetic) 14 -- 10 5/2 + --> 3/2 + 8.40526586e+01 M1(Magnetic), E2(Coulomb), E2(Babushkin) 14 -- 11 5/2 + --> 5/2 + 6.77591860e+01 M1(Magnetic), E2(Coulomb), E2(Babushkin) 14 -- 12 5/2 + --> 1/2 + 5.17800701e+01 E2(Coulomb), E2(Babushkin) 14 -- 13 5/2 + --> 3/2 + 4.80440959e+01 M1(Magnetic), E2(Coulomb), E2(Babushkin) ------------------------------------------------------------------------------------------------------------------- Einstein coefficients, transition rates and oscillator strengths: ------------------------------------------------------------------------------------------------------------------------------------------------- i-level-f i--J^P--f Energy Multipole Gauge A--Einstein--B gf Decay widths [eV] [1/s] [1/s] [eV] ------------------------------------------------------------------------------------------------------------------------------------------------- 5 -- 1 5/2 - --> 1/2 + 8.357178e+01 M2 Magnetic 2.021270e+01 4.286632e-10 4.001720e-10 1.330424e-14 5 -- 2 5/2 - --> 1/2 - 6.744190e+01 E2 Coulomb 3.629340e+02 1.464566e-08 1.103341e-08 2.388875e-13 5 -- 2 5/2 - --> 1/2 - 6.744190e+01 E2 Babushkin 2.836794e+02 1.144746e-08 8.624021e-09 1.867212e-13 5 -- 3 5/2 - --> 3/2 - 5.392403e+01 M1 Magnetic 1.120571e+06 8.846332e-05 5.328640e-05 7.375732e-10 5 -- 3 5/2 - --> 3/2 - 5.392403e+01 E2 Coulomb 1.474636e+02 1.164149e-08 7.012322e-09 9.706230e-14 5 -- 3 5/2 - --> 3/2 - 5.392403e+01 E2 Babushkin 3.735776e+01 2.949204e-09 1.776470e-09 2.458933e-14 5 -- 4 5/2 - --> 1/2 - 7.000028e+00 E2 Coulomb 9.290255e-06 3.352735e-13 2.621620e-14 6.114957e-21 5 -- 4 5/2 - --> 1/2 - 7.000028e+00 E2 Babushkin 1.175386e-05 4.241817e-13 3.316825e-14 7.736529e-21 7 -- 1 3/2 - --> 1/2 + 1.272146e+02 E1 Coulomb 6.109131e+09 3.673154e-02 3.479812e-02 4.021103e-06 7 -- 1 3/2 - --> 1/2 + 1.272146e+02 E1 Babushkin 9.430239e+09 5.669991e-02 5.371542e-02 6.207096e-06 7 -- 1 3/2 - --> 1/2 + 1.272146e+02 M2 Magnetic 1.244164e+02 7.480613e-10 7.086860e-10 8.189234e-14 7 -- 2 3/2 - --> 1/2 - 1.110848e+02 M1 Magnetic 9.600652e+05 8.669783e-06 7.172033e-06 6.319264e-10 7 -- 2 3/2 - --> 1/2 - 1.110848e+02 E2 Coulomb 5.583654e+02 5.042268e-09 4.171190e-09 3.675228e-13 7 -- 2 3/2 - --> 1/2 - 1.110848e+02 E2 Babushkin 1.955580e+03 1.765969e-08 1.460889e-08 1.287186e-12 7 -- 3 3/2 - --> 3/2 - 9.756688e+01 M1 Magnetic 8.740696e+05 1.164956e-05 8.464311e-06 5.753230e-10 7 -- 3 3/2 - --> 3/2 - 9.756688e+01 E2 Coulomb 1.372670e+03 1.829489e-08 1.329266e-08 9.035078e-13 7 -- 3 3/2 - --> 3/2 - 9.756688e+01 E2 Babushkin 2.816485e+03 3.753799e-08 2.727426e-08 1.853844e-12 7 -- 4 3/2 - --> 1/2 - 5.064288e+01 M1 Magnetic 2.140241e+05 2.039757e-05 7.692656e-06 1.408732e-10 7 -- 4 3/2 - --> 1/2 - 5.064288e+01 E2 Coulomb 4.559470e+01 4.345403e-09 1.638808e-09 3.001097e-14 7 -- 4 3/2 - --> 1/2 - 5.064288e+01 E2 Babushkin 1.344864e+01 1.281723e-09 4.833838e-10 8.852057e-15 7 -- 5 3/2 - --> 5/2 - 4.364285e+01 M1 Magnetic 1.123830e+05 1.673525e-05 5.439072e-06 7.397182e-11 7 -- 5 3/2 - --> 5/2 - 4.364285e+01 E2 Coulomb 1.121432e+01 1.669953e-09 5.427465e-10 7.381397e-15 7 -- 5 3/2 - --> 5/2 - 4.364285e+01 E2 Babushkin 1.179942e+01 1.757083e-09 5.710642e-10 7.766521e-15 7 -- 6 3/2 - --> 1/2 + 1.649258e+01 E1 Coulomb 3.552395e+07 9.802254e-02 1.203911e-02 2.338229e-08 7 -- 6 3/2 - --> 1/2 + 1.649258e+01 E1 Babushkin 5.274567e+05 1.455431e-03 1.787557e-04 3.471783e-10 7 -- 6 3/2 - --> 1/2 + 1.649258e+01 M2 Magnetic 2.701847e-04 7.455305e-13 9.156589e-14 1.778388e-19 10 -- 1 3/2 + --> 1/2 + 1.567158e+02 M1 Magnetic 4.066708e+05 1.307902e-06 1.526398e-06 2.676756e-10 10 -- 1 3/2 + --> 1/2 + 1.567158e+02 E2 Coulomb 8.628263e+00 2.774953e-11 3.238531e-11 5.679226e-15 10 -- 1 3/2 + --> 1/2 + 1.567158e+02 E2 Babushkin 7.008573e+01 2.254041e-10 2.630597e-10 4.613126e-14 10 -- 2 3/2 + --> 1/2 - 1.405860e+02 E1 Coulomb 1.489824e+10 6.637122e-02 6.948665e-02 9.806196e-06 10 -- 2 3/2 + --> 1/2 - 1.405860e+02 E1 Babushkin 1.803008e+10 8.032353e-02 8.409386e-02 1.186762e-05 10 -- 2 3/2 + --> 1/2 - 1.405860e+02 M2 Magnetic 8.524598e+01 3.797685e-10 3.975946e-10 5.610993e-14 10 -- 3 3/2 + --> 3/2 - 1.270681e+02 E1 Coulomb 2.799423e+09 1.689001e-02 1.598255e-02 1.842614e-06 10 -- 3 3/2 + --> 3/2 - 1.270681e+02 E1 Babushkin 3.652369e+09 2.203616e-02 2.085221e-02 2.404033e-06 10 -- 3 3/2 + --> 3/2 - 1.270681e+02 M2 Magnetic 5.165715e+01 3.116678e-10 2.949225e-10 3.400136e-14 10 -- 4 3/2 + --> 1/2 - 8.014408e+01 E1 Coulomb 2.358430e+07 5.671259e-04 3.384781e-04 1.552347e-08 10 -- 4 3/2 + --> 1/2 - 8.014408e+01 E1 Babushkin 8.550089e+06 2.056019e-04 1.227095e-04 5.627771e-09 10 -- 4 3/2 + --> 1/2 - 8.014408e+01 M2 Magnetic 6.836386e+00 1.643929e-10 9.811470e-11 4.499791e-15 10 -- 5 3/2 + --> 5/2 - 7.314405e+01 E1 Coulomb 1.629425e+09 5.154283e-02 2.807546e-02 1.072507e-06 10 -- 5 3/2 + --> 5/2 - 7.314405e+01 E1 Babushkin 2.520349e+09 7.972498e-02 4.342632e-02 1.658924e-06 10 -- 5 3/2 + --> 5/2 - 7.314405e+01 M2 Magnetic 7.499456e-02 2.372267e-12 1.292177e-12 4.936232e-17 10 -- 6 3/2 + --> 1/2 + 4.599379e+01 M1 Magnetic 8.475000e+05 1.078234e-04 3.693106e-05 5.578347e-10 10 -- 6 3/2 + --> 1/2 + 4.599379e+01 E2 Coulomb 1.390261e+01 1.768763e-09 6.058267e-10 9.150865e-15 10 -- 6 3/2 + --> 1/2 + 4.599379e+01 E2 Babushkin 1.541466e+00 1.961134e-10 6.717164e-11 1.014611e-15 10 -- 7 3/2 + --> 3/2 - 2.950120e+01 E1 Coulomb 6.077502e+05 2.930061e-04 6.437186e-05 4.000284e-10 10 -- 7 3/2 + --> 3/2 - 2.950120e+01 E1 Babushkin 9.719057e+05 4.685714e-04 1.029426e-04 6.397200e-10 10 -- 7 3/2 + --> 3/2 - 2.950120e+01 M2 Magnetic 3.635623e-05 1.752792e-14 3.850789e-15 2.393010e-20 10 -- 8 3/2 + --> 1/2 - 8.898072e+00 E1 Coulomb 3.112840e+06 5.469402e-02 3.624227e-03 2.048908e-09 10 -- 8 3/2 + --> 1/2 - 8.898072e+00 E1 Babushkin 2.290275e+04 4.024117e-04 2.666528e-05 1.507486e-11 10 -- 8 3/2 + --> 1/2 - 8.898072e+00 M2 Magnetic 2.080796e-05 3.656053e-13 2.422635e-14 1.369605e-20 10 -- 9 3/2 + --> 3/2 - 1.733459e+00 E1 Coulomb 3.190294e+04 7.581599e-02 9.787099e-04 2.099890e-11 10 -- 9 3/2 + --> 3/2 - 1.733459e+00 E1 Babushkin 2.391314e+03 5.682856e-03 7.336009e-05 1.573991e-12 10 -- 9 3/2 + --> 3/2 - 1.733459e+00 M2 Magnetic 7.124218e-10 1.693040e-15 2.185549e-17 4.689246e-25 11 -- 1 5/2 + --> 1/2 + 1.730093e+02 E2 Coulomb 1.485573e+02 3.551047e-10 6.862726e-10 9.778217e-14 11 -- 1 5/2 + --> 1/2 + 1.730093e+02 E2 Babushkin 1.312449e+03 3.137219e-09 6.062966e-09 8.638696e-13 11 -- 2 5/2 + --> 1/2 - 1.568794e+02 M2 Magnetic 7.710905e+01 2.472169e-10 4.332265e-10 5.075410e-14 11 -- 3 5/2 + --> 3/2 - 1.433616e+02 E1 Coulomb 1.541533e+10 6.476278e-02 1.037120e-01 1.014655e-05 11 -- 3 5/2 + --> 3/2 - 1.433616e+02 E1 Babushkin 1.579866e+10 6.637322e-02 1.062910e-01 1.039886e-05 11 -- 3 5/2 + --> 3/2 - 1.433616e+02 M2 Magnetic 1.189667e+02 4.998020e-10 8.003898e-10 7.830528e-14 11 -- 4 5/2 + --> 1/2 - 9.643756e+01 M2 Magnetic 1.592148e+01 2.197434e-10 2.367189e-10 1.047971e-14 11 -- 5 5/2 + --> 5/2 - 8.943753e+01 E1 Coulomb 3.169898e+09 5.484749e-02 5.479581e-02 2.086464e-06 11 -- 5 5/2 + --> 5/2 - 8.943753e+01 E1 Babushkin 4.452054e+09 7.703214e-02 7.695956e-02 2.930395e-06 11 -- 5 5/2 + --> 5/2 - 8.943753e+01 M2 Magnetic 2.312477e+00 4.001188e-11 3.997419e-11 1.522100e-15 11 -- 6 5/2 + --> 1/2 + 6.228726e+01 E2 Coulomb 4.949420e+02 2.535289e-08 1.763996e-08 3.257767e-13 11 -- 6 5/2 + --> 1/2 + 6.228726e+01 E2 Babushkin 2.889564e+02 1.480149e-08 1.029854e-08 1.901945e-13 11 -- 7 5/2 + --> 3/2 - 4.579468e+01 E1 Coulomb 1.757746e+08 2.265594e-02 1.158958e-02 1.156970e-07 11 -- 7 5/2 + --> 3/2 - 4.579468e+01 E1 Babushkin 4.455860e+07 5.743246e-03 2.937942e-03 2.932900e-08 11 -- 7 5/2 + --> 3/2 - 4.579468e+01 M2 Magnetic 2.400340e-02 3.093845e-12 1.582648e-12 1.579932e-17 11 -- 8 5/2 + --> 1/2 - 2.519154e+01 M2 Magnetic 9.680161e-04 7.495300e-13 2.109185e-13 6.371598e-19 11 -- 9 5/2 + --> 3/2 - 1.802693e+01 E1 Coulomb 1.668599e+08 3.525797e-01 7.099863e-02 1.098292e-07 11 -- 9 5/2 + --> 3/2 - 1.802693e+01 E1 Babushkin 1.886100e+07 3.985383e-02 8.025326e-03 1.241453e-08 11 -- 9 5/2 + --> 3/2 - 1.802693e+01 M2 Magnetic 1.156093e-03 2.442857e-12 4.919157e-13 7.609540e-19 11 -- 10 5/2 + --> 3/2 + 1.629347e+01 M1 Magnetic 2.486300e+04 7.115138e-05 1.294994e-05 1.636512e-11 11 -- 10 5/2 + --> 3/2 + 1.629347e+01 E2 Coulomb 1.937976e-01 5.545980e-10 1.009399e-10 1.275599e-16 11 -- 10 5/2 + --> 3/2 + 1.629347e+01 E2 Babushkin 2.266722e-02 6.486764e-11 1.180627e-11 1.491983e-17 12 -- 1 1/2 + --> 1/2 + 1.889884e+02 M1 Magnetic 5.170389e+05 9.481750e-07 6.672265e-07 3.403212e-10 12 -- 2 1/2 + --> 1/2 - 1.728585e+02 E1 Coulomb 3.668702e+09 8.792467e-03 5.659150e-03 2.414784e-06 12 -- 2 1/2 + --> 1/2 - 1.728585e+02 E1 Babushkin 4.541713e+09 1.088474e-02 7.005810e-03 2.989410e-06 12 -- 3 1/2 + --> 3/2 - 1.593407e+02 E1 Coulomb 1.650509e+09 5.050202e-03 2.996298e-03 1.086385e-06 12 -- 3 1/2 + --> 3/2 - 1.593407e+02 E1 Babushkin 2.482409e+09 7.595638e-03 4.506512e-03 1.633951e-06 12 -- 3 1/2 + --> 3/2 - 1.593407e+02 M2 Magnetic 4.603401e+02 1.408542e-09 8.356915e-10 3.030014e-13 12 -- 4 1/2 + --> 1/2 - 1.124167e+02 E1 Coulomb 1.055971e+10 9.200911e-02 3.851333e-02 6.950529e-06 12 -- 4 1/2 + --> 1/2 - 1.124167e+02 E1 Babushkin 1.047260e+10 9.125007e-02 3.819562e-02 6.893190e-06 12 -- 5 1/2 + --> 5/2 - 1.054166e+02 M2 Magnetic 8.530738e-02 9.014256e-13 3.538251e-13 5.615034e-17 12 -- 6 1/2 + --> 1/2 + 7.826638e+01 M1 Magnetic 1.750544e+06 4.519789e-05 1.317173e-05 1.152229e-09 12 -- 7 1/2 + --> 3/2 - 6.177379e+01 E1 Coulomb 6.496395e+08 3.411383e-02 7.846650e-03 4.276005e-07 12 -- 7 1/2 + --> 3/2 - 6.177379e+01 E1 Babushkin 1.169880e+09 6.143265e-02 1.413036e-02 7.700288e-07 12 -- 7 1/2 + --> 3/2 - 6.177379e+01 M2 Magnetic 4.605341e-01 2.418354e-11 5.562547e-12 3.031290e-16 12 -- 8 1/2 + --> 1/2 - 4.117066e+01 E1 Coulomb 4.241454e+07 7.523538e-03 1.153346e-03 2.791776e-08 12 -- 8 1/2 + --> 1/2 - 4.117066e+01 E1 Babushkin 3.160475e+07 5.606086e-03 8.594036e-04 2.080263e-08 12 -- 9 1/2 + --> 3/2 - 3.400605e+01 E1 Coulomb 1.118723e+08 3.521479e-02 4.458932e-03 7.363572e-08 12 -- 9 1/2 + --> 3/2 - 3.400605e+01 E1 Babushkin 2.002034e+07 6.301934e-03 7.979572e-04 1.317763e-08 12 -- 9 1/2 + --> 3/2 - 3.400605e+01 M2 Magnetic 6.206679e-03 1.953717e-12 2.473816e-13 4.085311e-18 12 -- 10 1/2 + --> 3/2 + 3.227259e+01 M1 Magnetic 6.324261e+04 2.329052e-05 2.798741e-06 4.162704e-11 12 -- 10 1/2 + --> 3/2 + 3.227259e+01 E2 Coulomb 2.376857e+00 8.753313e-10 1.051855e-10 1.564475e-15 12 -- 10 1/2 + --> 3/2 + 3.227259e+01 E2 Babushkin 1.814141e+00 6.680986e-10 8.028307e-11 1.194090e-15 12 -- 11 1/2 + --> 5/2 + 1.597912e+01 E2 Coulomb 3.686039e-01 1.118336e-09 6.653878e-11 2.426195e-16 12 -- 11 1/2 + --> 5/2 + 1.597912e+01 E2 Babushkin 2.754312e-02 8.356526e-11 4.971965e-12 1.812921e-17 13 -- 1 3/2 + --> 1/2 + 1.927244e+02 M1 Magnetic 4.120020e+04 7.124594e-08 1.022531e-07 2.711847e-11 13 -- 1 3/2 + --> 1/2 + 1.927244e+02 E2 Coulomb 1.997108e+02 3.453523e-10 4.956540e-10 1.314520e-13 13 -- 1 3/2 + --> 1/2 + 1.927244e+02 E2 Babushkin 1.376698e+03 2.380671e-09 3.416769e-09 9.061588e-13 13 -- 2 3/2 + --> 1/2 - 1.765945e+02 E1 Coulomb 3.620591e+08 8.138018e-04 1.070226e-03 2.383116e-07 13 -- 2 3/2 + --> 1/2 - 1.765945e+02 E1 Babushkin 2.008592e+08 4.514721e-04 5.937282e-04 1.322079e-07 13 -- 2 3/2 + --> 1/2 - 1.765945e+02 M2 Magnetic 4.532687e+02 1.018814e-09 1.339836e-09 2.983469e-13 13 -- 3 3/2 + --> 3/2 - 1.630766e+02 E1 Coulomb 3.798011e+09 1.084056e-02 1.316507e-02 2.499896e-06 13 -- 3 3/2 + --> 3/2 - 1.630766e+02 E1 Babushkin 3.662632e+09 1.045415e-02 1.269580e-02 2.410788e-06 13 -- 3 3/2 + --> 3/2 - 1.630766e+02 M2 Magnetic 3.147163e+02 8.982862e-10 1.090903e-09 2.071500e-13 13 -- 4 3/2 + --> 1/2 - 1.161526e+02 E1 Coulomb 8.143879e+09 6.433019e-02 5.564467e-02 5.360399e-06 13 -- 4 3/2 + --> 1/2 - 1.161526e+02 E1 Babushkin 5.711543e+09 4.511666e-02 3.902525e-02 3.759406e-06 13 -- 4 3/2 + --> 1/2 - 1.161526e+02 M2 Magnetic 2.708949e-03 2.139855e-14 1.850943e-14 1.783063e-18 13 -- 5 3/2 + --> 5/2 - 1.091526e+02 E1 Coulomb 1.574001e+07 1.498212e-04 1.217831e-04 1.036026e-08 13 -- 5 3/2 + --> 5/2 - 1.091526e+02 E1 Babushkin 2.109447e+07 2.007877e-04 1.632115e-04 1.388463e-08 13 -- 5 3/2 + --> 5/2 - 1.091526e+02 M2 Magnetic 2.179111e-01 2.074186e-12 1.686015e-12 1.434317e-16 13 -- 6 3/2 + --> 1/2 + 8.200235e+01 M1 Magnetic 1.311120e+05 2.943298e-06 1.797381e-06 8.629946e-11 13 -- 6 3/2 + --> 1/2 + 8.200235e+01 E2 Coulomb 1.080562e+03 2.425726e-08 1.481316e-08 7.112389e-13 13 -- 6 3/2 + --> 1/2 + 8.200235e+01 E2 Babushkin 1.899130e+03 4.263308e-08 2.603470e-08 1.250030e-12 13 -- 7 3/2 + --> 3/2 - 6.550977e+01 E1 Coulomb 1.348042e+09 5.935484e-02 2.895622e-02 8.872975e-07 13 -- 7 3/2 + --> 3/2 - 6.550977e+01 E1 Babushkin 1.358496e+09 5.981513e-02 2.918076e-02 8.941783e-07 13 -- 7 3/2 + --> 3/2 - 6.550977e+01 M2 Magnetic 1.043841e-01 4.596072e-12 2.242190e-12 6.870683e-17 13 -- 8 3/2 + --> 1/2 - 4.490664e+01 E1 Coulomb 1.485994e+09 2.031217e-01 6.792761e-02 9.780987e-07 13 -- 8 3/2 + --> 1/2 - 4.490664e+01 E1 Babushkin 5.319352e+08 7.271066e-02 2.431578e-02 3.501261e-07 13 -- 8 3/2 + --> 1/2 - 4.490664e+01 M2 Magnetic 4.827675e-03 6.598988e-13 2.206823e-13 3.177633e-18 13 -- 9 3/2 + --> 3/2 - 3.774202e+01 E1 Coulomb 2.787770e+07 6.418778e-03 1.804085e-03 1.834944e-08 13 -- 9 3/2 + --> 3/2 - 3.774202e+01 E1 Babushkin 2.963194e+05 6.822687e-05 1.917610e-05 1.950410e-10 13 -- 9 3/2 + --> 3/2 - 3.774202e+01 M2 Magnetic 6.764418e-03 1.557492e-12 4.377544e-13 4.452421e-18 13 -- 10 3/2 + --> 3/2 + 3.600856e+01 M1 Magnetic 1.722253e+04 4.566154e-06 1.224436e-06 1.133608e-11 13 -- 10 3/2 + --> 3/2 + 3.600856e+01 E2 Coulomb 1.463360e+00 3.879759e-10 1.040375e-10 9.632011e-16 13 -- 10 3/2 + --> 3/2 + 3.600856e+01 E2 Babushkin 2.018905e+00 5.352656e-10 1.435340e-10 1.328867e-15 13 -- 11 3/2 + --> 5/2 + 1.971509e+01 M1 Magnetic 1.331126e+04 2.150274e-05 3.156982e-06 8.761632e-12 13 -- 11 3/2 + --> 5/2 + 1.971509e+01 E2 Coulomb 3.878737e-01 6.265632e-10 9.199055e-11 2.553031e-16 13 -- 11 3/2 + --> 5/2 + 1.971509e+01 E2 Babushkin 2.619748e-01 4.231886e-10 6.213157e-11 1.724349e-16 13 -- 12 3/2 + --> 1/2 + 3.735974e+00 M1 Magnetic 5.723112e+01 1.358600e-05 3.779853e-07 3.767021e-14 13 -- 12 3/2 + --> 1/2 + 3.735974e+00 E2 Coulomb 3.113688e-03 7.391529e-10 2.056448e-11 2.049467e-18 13 -- 12 3/2 + --> 1/2 + 3.735974e+00 E2 Babushkin 3.744217e-05 8.888332e-12 2.472884e-13 2.464489e-20 14 -- 1 5/2 + --> 1/2 + 2.407685e+02 E2 Coulomb 1.967240e+01 1.744734e-11 4.692452e-11 1.294861e-14 14 -- 1 5/2 + --> 1/2 + 2.407685e+02 E2 Babushkin 2.724700e+03 2.416521e-09 6.499218e-09 1.793430e-12 14 -- 2 5/2 + --> 1/2 - 2.246386e+02 M2 Magnetic 5.158095e+00 5.632575e-12 1.413391e-11 3.395120e-15 14 -- 3 5/2 + --> 3/2 - 2.111207e+02 E1 Coulomb 2.851395e+08 3.750900e-04 8.845803e-04 1.876822e-07 14 -- 3 5/2 + --> 3/2 - 2.111207e+02 E1 Babushkin 1.190618e+09 1.566213e-03 3.693622e-03 7.836792e-07 14 -- 3 5/2 + --> 3/2 - 2.111207e+02 M2 Magnetic 1.609962e+02 2.117843e-10 4.994540e-10 1.059696e-13 14 -- 4 5/2 + --> 1/2 - 1.641967e+02 M2 Magnetic 3.099992e+01 8.668376e-11 1.589912e-10 2.040451e-14 14 -- 5 5/2 + --> 5/2 - 1.571967e+02 E1 Coulomb 1.463669e+10 4.664265e-02 8.190257e-02 9.634042e-06 14 -- 5 5/2 + --> 5/2 - 1.571967e+02 E1 Babushkin 1.753271e+10 5.587139e-02 9.810785e-02 1.154024e-05 14 -- 5 5/2 + --> 5/2 - 1.571967e+02 M2 Magnetic 5.578649e+02 1.777745e-09 3.121647e-09 3.671933e-13 14 -- 6 5/2 + --> 1/2 + 1.300464e+02 E2 Coulomb 1.159646e+02 6.526805e-10 9.481345e-10 7.632926e-14 14 -- 6 5/2 + --> 1/2 + 1.300464e+02 E2 Babushkin 1.602734e+03 9.020632e-09 1.310407e-08 1.054939e-12 14 -- 7 5/2 + --> 3/2 - 1.135539e+02 E1 Coulomb 7.010300e+09 5.926547e-02 7.517518e-02 4.614263e-06 14 -- 7 5/2 + --> 3/2 - 1.135539e+02 E1 Babushkin 5.856610e+09 4.951210e-02 6.280354e-02 3.854890e-06 14 -- 7 5/2 + --> 3/2 - 1.135539e+02 M2 Magnetic 5.226794e+00 4.418761e-11 5.604970e-11 3.440338e-15 14 -- 8 5/2 + --> 1/2 - 9.295073e+01 M2 Magnetic 4.271003e+00 6.583279e-11 6.835431e-11 2.811225e-15 14 -- 9 5/2 + --> 3/2 - 8.578612e+01 E1 Coulomb 7.663693e+09 1.502650e-01 1.439945e-01 5.044334e-06 14 -- 9 5/2 + --> 3/2 - 8.578612e+01 E1 Babushkin 4.327165e+09 8.484441e-02 8.130385e-02 2.848192e-06 14 -- 9 5/2 + --> 3/2 - 8.578612e+01 M2 Magnetic 1.571417e+01 3.081139e-10 2.952563e-10 1.034326e-14 14 -- 10 5/2 + --> 3/2 + 8.405266e+01 M1 Magnetic 1.383036e+06 2.883036e-05 2.706901e-05 9.103309e-10 14 -- 10 5/2 + --> 3/2 + 8.405266e+01 E2 Coulomb 8.423869e+02 1.756014e-08 1.648733e-08 5.544691e-13 14 -- 10 5/2 + --> 3/2 + 8.405266e+01 E2 Babushkin 1.441833e+03 3.005602e-08 2.821979e-08 9.490319e-13 14 -- 11 5/2 + --> 5/2 + 6.775919e+01 M1 Magnetic 1.484486e+06 5.906665e-05 4.470760e-05 9.771062e-10 14 -- 11 5/2 + --> 5/2 + 6.775919e+01 E2 Coulomb 7.941400e+02 3.159828e-08 2.391676e-08 5.227125e-13 14 -- 11 5/2 + --> 5/2 + 6.775919e+01 E2 Babushkin 4.772645e+02 1.899002e-08 1.437356e-08 3.141412e-13 14 -- 12 5/2 + --> 1/2 + 5.178007e+01 E2 Coulomb 4.892835e+01 4.362581e-09 2.523347e-09 3.220522e-14 14 -- 12 5/2 + --> 1/2 + 5.178007e+01 E2 Babushkin 2.887998e+01 2.575015e-09 1.489407e-09 1.900915e-14 14 -- 13 5/2 + --> 3/2 + 4.804410e+01 M1 Magnetic 2.722964e+05 3.039433e-05 1.631186e-05 1.792287e-10 14 -- 13 5/2 + --> 3/2 + 4.804410e+01 E2 Coulomb 2.278352e+01 2.543148e-09 1.364842e-09 1.499639e-14 14 -- 13 5/2 + --> 3/2 + 4.804410e+01 E2 Babushkin 3.353307e+00 3.743037e-10 2.008792e-10 2.207187e-15 ------------------------------------------------------------------------------------------------------------------------------------------------- Gauge consistency: Babushkin against Coulomb, as a relative deviation (Einstein A coefficients) -------------------------------------------------------------------------------- i-level-f i--J^P--f Energy [eV] deviation verdict -------------------------------------------------------------------------------- 5 -- 1 5/2 - --> 1/2 + 8.3572e+01 0.00 % ok 5 -- 2 5/2 - --> 1/2 - 6.7442e+01 21.84 % gauges 20-50% 5 -- 3 5/2 - --> 3/2 - 5.3924e+01 0.01 % ok 5 -- 4 5/2 - --> 1/2 - 7.0000e+00 20.96 % gauges 20-50% 7 -- 1 3/2 - --> 1/2 + 1.2721e+02 35.22 % gauges 20-50% 7 -- 2 3/2 - --> 1/2 - 1.1108e+02 0.15 % ok 7 -- 3 3/2 - --> 3/2 - 9.7567e+01 0.16 % ok 7 -- 4 3/2 - --> 1/2 - 5.0643e+01 0.02 % ok 7 -- 5 3/2 - --> 5/2 - 4.3643e+01 0.00 % ok 7 -- 6 3/2 - --> 1/2 + 1.6493e+01 98.52 % gauges 50%+ 10 -- 1 3/2 + --> 1/2 + 1.5672e+02 0.02 % ok 10 -- 2 3/2 + --> 1/2 - 1.4059e+02 17.37 % ok 10 -- 3 3/2 + --> 3/2 - 1.2707e+02 23.35 % gauges 20-50% 10 -- 4 3/2 + --> 1/2 - 8.0144e+01 63.75 % gauges 50%+ 10 -- 5 3/2 + --> 5/2 - 7.3144e+01 35.35 % gauges 20-50% 10 -- 6 3/2 + --> 1/2 + 4.5994e+01 0.00 % ok 10 -- 7 3/2 + --> 3/2 - 2.9501e+01 37.47 % gauges 20-50% 10 -- 8 3/2 + --> 1/2 - 8.8981e+00 99.26 % gauges 50%+ 10 -- 9 3/2 + --> 3/2 - 1.7335e+00 92.50 % gauges 50%+ 11 -- 1 5/2 + --> 1/2 + 1.7301e+02 88.68 % gauges 50%+ 11 -- 2 5/2 + --> 1/2 - 1.5688e+02 0.00 % ok 11 -- 3 5/2 + --> 3/2 - 1.4336e+02 2.43 % ok 11 -- 4 5/2 + --> 1/2 - 9.6438e+01 0.00 % ok 11 -- 5 5/2 + --> 5/2 - 8.9438e+01 28.80 % gauges 20-50% 11 -- 6 5/2 + --> 1/2 + 6.2287e+01 41.62 % gauges 20-50% 11 -- 7 5/2 + --> 3/2 - 4.5795e+01 74.65 % gauges 50%+ 11 -- 8 5/2 + --> 1/2 - 2.5192e+01 0.00 % ok 11 -- 9 5/2 + --> 3/2 - 1.8027e+01 88.70 % gauges 50%+ 11 -- 10 5/2 + --> 3/2 + 1.6293e+01 0.00 % ok 12 -- 1 1/2 + --> 1/2 + 1.8899e+02 0.00 % ok 12 -- 2 1/2 + --> 1/2 - 1.7286e+02 19.22 % ok 12 -- 3 1/2 + --> 3/2 - 1.5934e+02 33.51 % gauges 20-50% 12 -- 4 1/2 + --> 1/2 - 1.1242e+02 0.82 % ok 12 -- 5 1/2 + --> 5/2 - 1.0542e+02 0.00 % ok 12 -- 6 1/2 + --> 1/2 + 7.8266e+01 0.00 % ok 12 -- 7 1/2 + --> 3/2 - 6.1774e+01 44.47 % gauges 20-50% 12 -- 8 1/2 + --> 1/2 - 4.1171e+01 25.49 % gauges 20-50% 12 -- 9 1/2 + --> 3/2 - 3.4006e+01 82.10 % gauges 50%+ 12 -- 10 1/2 + --> 3/2 + 3.2273e+01 0.00 % ok 12 -- 11 1/2 + --> 5/2 + 1.5979e+01 92.53 % gauges 50%+ 13 -- 1 3/2 + --> 1/2 + 1.9272e+02 2.76 % ok 13 -- 2 3/2 + --> 1/2 - 1.7659e+02 44.52 % gauges 20-50% 13 -- 3 3/2 + --> 3/2 - 1.6308e+02 3.56 % ok 13 -- 4 3/2 + --> 1/2 - 1.1615e+02 29.87 % gauges 20-50% 13 -- 5 3/2 + --> 5/2 - 1.0915e+02 25.38 % gauges 20-50% 13 -- 6 3/2 + --> 1/2 + 8.2002e+01 0.62 % ok 13 -- 7 3/2 + --> 3/2 - 6.5510e+01 0.77 % ok 13 -- 8 3/2 + --> 1/2 - 4.4907e+01 64.20 % gauges 50%+ 13 -- 9 3/2 + --> 3/2 - 3.7742e+01 98.94 % gauges 50%+ 13 -- 10 3/2 + --> 3/2 + 3.6009e+01 0.00 % ok 13 -- 11 3/2 + --> 5/2 + 1.9715e+01 0.00 % ok 13 -- 12 3/2 + --> 1/2 + 3.7360e+00 0.01 % ok 14 -- 1 5/2 + --> 1/2 + 2.4077e+02 99.28 % gauges 50%+ 14 -- 2 5/2 + --> 1/2 - 2.2464e+02 0.00 % ok 14 -- 3 5/2 + --> 3/2 - 2.1112e+02 76.05 % gauges 50%+ 14 -- 4 5/2 + --> 1/2 - 1.6420e+02 0.00 % ok 14 -- 5 5/2 + --> 5/2 - 1.5720e+02 16.52 % ok 14 -- 6 5/2 + --> 1/2 + 1.3005e+02 92.76 % gauges 50%+ 14 -- 7 5/2 + --> 3/2 - 1.1355e+02 16.46 % ok 14 -- 8 5/2 + --> 1/2 - 9.2951e+01 0.00 % ok 14 -- 9 5/2 + --> 3/2 - 8.5786e+01 43.54 % gauges 20-50% 14 -- 10 5/2 + --> 3/2 + 8.4053e+01 0.04 % ok 14 -- 11 5/2 + --> 5/2 + 6.7759e+01 0.02 % ok 14 -- 12 5/2 + --> 1/2 + 5.1780e+01 40.97 % gauges 20-50% 14 -- 13 5/2 + --> 3/2 + 4.8044e+01 0.01 % ok -------------------------------------------------------------------------------- A large deviation is good evidence that a number is wrong; a small one is NOT evidence that it is right, since both gauges can miss the same correlation. Radiative lifetimes (as derived from these computations): ------------------------------------------------------------------------------------------------------------ Level J^P Level energy Used Gauge Lifetime Decay widths [eV] [a.u.] [sec] [eV] ------------------------------------------------------------------------------------------------------------ 5 5/2 - -2.634280e+04 Coulomb 9.220494e+09 2.230331e-07 2.951185e-09 Babushkin 9.221725e+09 2.230629e-07 2.950791e-09 7 3/2 - -2.629916e+04 Coulomb 3.362226e+06 8.132835e-11 8.093266e-06 Babushkin 2.191076e+06 5.299960e-11 1.241919e-05 10 3/2 + -2.626966e+04 Coulomb 8.133394e+05 1.967374e-11 3.345637e-05 Babushkin 6.281424e+05 1.519404e-11 4.332041e-05 11 5/2 + -2.625337e+04 Coulomb 5.038477e+05 1.218749e-11 5.400717e-05 Babushkin 4.585297e+05 1.109130e-11 5.934487e-05 12 1/2 + -2.623739e+04 Coulomb 1.082390e+06 2.618176e-11 2.514010e-05 Babushkin 9.230898e+05 2.232847e-11 2.947859e-05 13 3/2 + -2.623365e+04 Coulomb 1.013902e+06 2.452512e-11 2.683828e-05 Babushkin 1.248930e+06 3.021017e-11 2.178776e-05 14 5/2 + -2.618561e+04 Coulomb 2.799537e+05 6.771755e-12 9.719960e-05 Babushkin 2.743119e+05 6.635287e-12 9.919871e-05 ------------------------------------------------------------------------------------------------------------ testModule_Einstein():: [OK] Test the module Hfs ... (Re-) Define the standard grid with 392 grid points. >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^2 2p_3/2^4 3s_1/2^2 3p_1/2^1 3p_3/2^4 >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^2 2p_3/2^4 3s_1/2^2 3p_1/2^2 3p_3/2^3 >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^2 2p_3/2^4 3s_1/2^1 3p_1/2^2 3p_3/2^4 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -3.41095827e+02 -3.41097837e+02 +5.89413336e-06 2 2s_1/2 -8.54687286e+01 -8.54689584e+01 +2.68812093e-06 3 3s_1/2 -3.78995821e+01 -3.78994478e+01 -3.54308739e-06 4 4s_1/2 -2.12868253e+01 -2.12819385e+01 -2.29568901e-04 5 5s_1/2 -1.36519700e+01 -1.36039714e+01 -3.51587732e-03 6 6s_1/2 -1.02520512e+01 -9.43887322e+00 -7.93185683e-02 7 7s_1/2 -8.91112574e+00 -6.93005925e+00 -2.22313830e-01 : : 57 57s_1/2 +3.77203138e+08 -1.04097479e-01 +1.00000000e+00 58 58s_1/2 +7.94524493e+08 -1.00537779e-01 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -8.54689641e+01 -8.54689584e+01 -6.74293893e-08 2 3p_1/2 -3.78995278e+01 -3.78994478e+01 -2.10984157e-06 3 4p_1/2 -2.12837495e+01 -2.12819385e+01 -8.50882150e-05 4 5p_1/2 -1.36165985e+01 -1.36039714e+01 -9.27331956e-04 5 6p_1/2 -9.52947788e+00 -9.43887322e+00 -9.50783060e-03 6 7p_1/2 -7.59081568e+00 -6.93005925e+00 -8.70468290e-02 7 8p_1/2 -6.26389345e+00 -5.30306679e+00 -1.53391284e-01 : : 56 57p_1/2 +3.18002004e+08 -1.04097479e-01 +1.00000000e+00 57 58p_1/2 +6.66418797e+08 -1.00537779e-01 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -8.46909856e+01 -8.46909743e+01 -1.33641864e-07 2 3p_3/2 -3.76688688e+01 -3.76687634e+01 -2.79849179e-06 3 4p_3/2 -2.11889585e+01 -2.11846929e+01 -2.01311145e-04 4 5p_3/2 -1.36451496e+01 -1.35542226e+01 -6.66368844e-03 5 6p_3/2 -1.16156530e+01 -9.41010352e+00 -1.89877354e-01 6 7p_3/2 -9.16527877e+00 -6.91195226e+00 -2.45854661e-01 7 8p_3/2 -6.58829573e+00 -5.29094223e+00 -1.96917922e-01 : : 56 57p_3/2 +2.71682255e+08 -1.04064077e-01 +1.00000000e+00 57 58p_3/2 +5.17362467e+08 -1.00506075e-01 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -2.5029084e+02; self-cons'cy = 1.5355e-01 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.1584992e+01; self-cons'cy = 4.6033e-01 [1.0000e+02 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -8.6526631e+00; self-cons'cy = 6.2826e-01 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -2.6631761e+01; self-cons'cy = 5.2486e-01 [1.0000e+02 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -7.3786704e+00; self-cons'cy = 6.7407e-01 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -2.6256718e+01; self-cons'cy = 5.2668e-01 [1.0000e+02 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -7.3240523e+00; self-cons'cy = 6.7444e-01 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -2.6875547e+02; self-cons'cy = 3.5574e-02 [7.9563e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.0236205e+01; self-cons'cy = 1.2045e-01 [7.9563e-01 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -1.1088274e+01; self-cons'cy = 1.2338e-01 [7.9563e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.6422825e+01; self-cons'cy = 1.5528e-01 [3.6560e-01 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -9.8655342e+00; self-cons'cy = 1.4421e-01 [3.6560e-01 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.5940688e+01; self-cons'cy = 1.5570e-01 [8.2798e-01 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -9.7797369e+00; self-cons'cy = 1.4358e-01 [8.2798e-01 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -2.6464711e+02; self-cons'cy = 7.7022e-03 [4.6882e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.8155892e+01; self-cons'cy = 2.6537e-02 [4.6882e-01 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -1.0400660e+01; self-cons'cy = 3.1999e-02 [4.6882e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.4072079e+01; self-cons'cy = 3.3346e-02 [1.1664e-01 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -9.1523487e+00; self-cons'cy = 3.7501e-02 [1.1664e-01 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.3612884e+01; self-cons'cy = 3.3468e-02 [5.1021e-01 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -9.0749784e+00; self-cons'cy = 3.7378e-02 [5.1021e-01 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -2.6454172e+02; self-cons'cy = 1.9916e-04 [9.6823e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.8105371e+01; self-cons'cy = 6.6247e-04 [9.6823e-03 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -1.0381661e+01; self-cons'cy = 9.1416e-04 [9.6823e-03 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.4013780e+01; self-cons'cy = 8.5625e-04 [3.0844e-03 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -9.1329242e+00; self-cons'cy = 1.0623e-03 [3.0844e-03 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.3555227e+01; self-cons'cy = 8.5839e-04 [1.0164e-02 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -9.0557307e+00; self-cons'cy = 1.0616e-03 [1.0164e-02 for sym-block kappa = -2] Iteration 5 for symmetries ... 1s_1/2:: en [a.u.] = -2.6454484e+02; self-cons'cy = 5.8995e-06 [2.8195e-04 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.8106520e+01; self-cons'cy = 1.5080e-05 [2.8195e-04 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -1.0382120e+01; self-cons'cy = 2.2092e-05 [2.8195e-04 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.4015199e+01; self-cons'cy = 2.0867e-05 [8.7097e-05 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -9.1333974e+00; self-cons'cy = 2.5906e-05 [8.7097e-05 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.3556625e+01; self-cons'cy = 2.0826e-05 [2.9028e-04 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -9.0562008e+00; self-cons'cy = 2.5957e-05 [2.9028e-04 for sym-block kappa = -2] Iteration 6 for symmetries ... 1s_1/2:: en [a.u.] = -2.6454476e+02; self-cons'cy = 1.5477e-07 [5.2184e-06 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.8106514e+01; self-cons'cy = 8.4741e-08 [5.2184e-06 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -1.0382129e+01; self-cons'cy = 4.1888e-07 [5.2184e-06 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.4015185e+01; self-cons'cy = 2.1349e-07 [1.3583e-06 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -9.1334055e+00; self-cons'cy = 4.4168e-07 [1.3583e-06 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.3556611e+01; self-cons'cy = 2.0572e-07 [4.7876e-06 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -9.0562088e+00; self-cons'cy = 4.4392e-07 [4.7876e-06 for sym-block kappa = -2] Iteration 7 for symmetries ... 1s_1/2:: en [a.u.] = -2.6454478e+02; self-cons'cy = 3.0741e-08 [2.0810e-07 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.8106519e+01; self-cons'cy = 6.1348e-08 [2.0810e-07 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -1.0382129e+01; self-cons'cy = 2.5280e-08 [2.0810e-07 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.4015191e+01; self-cons'cy = 8.8555e-08 [9.6541e-08 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -9.1334061e+00; self-cons'cy = 3.4240e-08 [9.6541e-08 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.3556617e+01; self-cons'cy = 8.8007e-08 [2.9244e-07 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -9.0562094e+00; self-cons'cy = 3.3834e-08 [2.9244e-07 for sym-block kappa = -2] >>> Sign changed for orbital 3p_3/2 >>> Sign changed for orbital 3p_1/2 >>> Sign changed for orbital 2s_1/2 >> Radial box: box 614.1 a.u.; outermost orbital reaches 2.77 a.u., largest extent/box = 0.005 (3p_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^+ ...> Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^- ...> Compute CI matrix of dimension 1 x 1 for the symmetry 3/2^- ... ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 3/2 - -1.242771277712e+03 -3.381752897239e+04 -3.381752897239e+04 0.000000000e+00 0.000000000e+00 2 1/2 - -1.242697206249e+03 -3.381551338521e+04 -3.381551338521e+04 2.015587179e+00 2.015587179e+00 3 1/2 + -1.241120617803e+03 -3.377261222843e+04 -3.377261222843e+04 4.290115679e+01 4.491674396e+01 Hfs.computeOutcomes(): The computation of the Hyperfine amplitudes and parameters starts now ... ------------------------------------------------------------------------------------------------ Atomic hyperfine (IJF-coupled) basis of dimension 4, from 1 electronic levels and 1 nuclear state(s): I = 5/2plus, excitation energy 0.0, mu = 1.0, nuclear transition multipoles EmMultipole[] Atomic hyperfine (IJF-coupled) basis of dimension 2, from 1 electronic levels and 1 nuclear state(s): I = 5/2plus, excitation energy 0.0, mu = 1.0, nuclear transition multipoles EmMultipole[] Atomic hyperfine (IJF-coupled) basis of dimension 2, from 1 electronic levels and 1 nuclear state(s): I = 5/2plus, excitation energy 0.0, mu = 1.0, nuclear transition multipoles EmMultipole[] HFS amplitudes: ------------------------------------------------------------------------------------------------------------------ Level J^P Energy M1 -- Amplitudes -- E2 -- Amplitudes -- M3 [eV] ------------------------------------------------------------------------------------------------------------------ 1 3/2 - -3.38175290e+04 4.33167364e-03 -3.55759519e+01 -9.68418905e-01 2 1/2 - -3.38155134e+04 1.02890544e-02 0.00000000e+00 0.00000000e+00 3 1/2 + -3.37726122e+04 3.68669184e-02 0.00000000e+00 0.00000000e+00 ------------------------------------------------------------------------------------------------------------------ HFS parameters: -------------------------------------------------------------------------------------------------------------------------------------------- Level J^P Energy A --- A/mu --- B --- B/Q --- C --- C/Omega [eV] [MHz] [MHz/mu_nuc] [MHz] [MHz/barn] [MHz] [MHz/mu_nuc fm^2] -------------------------------------------------------------------------------------------------------------------------------------------- 1 3/2 - -3.38175290e+04 1.603122e+03 1.603122e+03 -6.104626e+03 -6.104626e+03 0.000000e+00 1.047261e-04 2 1/2 - -3.38155134e+04 8.514741e+03 8.514741e+03 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 3 1/2 + -3.37726122e+04 3.050934e+04 3.050934e+04 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 -------------------------------------------------------------------------------------------------------------------------------------------- HFS Delta E_F energy shifts with regard to the (electronic) level energies E_J: Nuclear spin I: 5/2 Nuclear magnetic-dipole moment mu = 1.0 Nuclear electric-quadrupole moment Q = 1.0 Nuclear magnetic-octupole moment Omega = 0.0 ------------------------------------------------------------------------------------------ Level J^P Energy F^P Delta E_F K factor [eV] ------------------------------------------------------------------------------------------ 1 3/2 - -3.38175290e+04 1 - -5.59317445e-05 -1.05000e+01 2 - -2.24744481e-05 -6.50000e+00 3 - 8.77648588e-06 -5.00000e-01 4 - 1.50990446e-05 7.50000e+00 2 1/2 - -3.38155134e+04 2 - -6.16246877e-05 -3.50000e+00 3 - 4.40176341e-05 2.50000e+00 3 1/2 + -3.37726122e+04 2 + -2.20808663e-04 -3.50000e+00 3 + 1.57720473e-04 2.50000e+00 ------------------------------------------------------------------------------------------ IJF-coupled hyperfine levels: ------------------------------------------------------------------------------------------ Level J^P F^P IJF basis (1:) Mixing coefficients (1:) ------------------------------------------------------------------------------------------ 1 3/2 - [3/2] 1 [3/2] 2 [3/2] 3 [3/2] 4 1 1.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 2 0.00000e+00 1.00000e+00 0.00000e+00 0.00000e+00 3 0.00000e+00 0.00000e+00 1.00000e+00 0.00000e+00 4 0.00000e+00 0.00000e+00 0.00000e+00 1.00000e+00 2 1/2 - [1/2] 2 [1/2] 3 2 1.00000e+00 -0.00000e+00 3 0.00000e+00 1.00000e+00 3 1/2 + [1/2] 2 [1/2] 3 2 1.00000e+00 -0.00000e+00 3 0.00000e+00 1.00000e+00 ------------------------------------------------------------------------------------------ Selected (non-) diagonal hyperfine amplitudes: ----------------------------------------------------------------------------------------------------------- Level_f Level_i J^P_f Amplitudes J^P_f M1 ---- E2 ---- M3 ----------------------------------------------------------------------------------------------------------- 1 1 3/2 - 4.33167e-03 0.00000e+00 -3.55760e+01 0.00000e+00 -9.68419e-01 0.00000e+00 3/2 - 1 2 3/2 - 1.22303e-03 0.00000e+00 -3.63893e+01 0.00000e+00 0.00000e+00 0.00000e+00 1/2 - 1 3 3/2 - 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 1/2 + 2 1 1/2 - -1.72962e-03 0.00000e+00 5.14622e+01 0.00000e+00 0.00000e+00 0.00000e+00 3/2 - 2 2 1/2 - 1.02891e-02 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 1/2 - 2 3 1/2 - 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 1/2 + 3 1 1/2 + 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 3/2 - 3 2 1/2 + 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 1/2 - 3 3 1/2 + 3.68669e-02 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 0.00000e+00 1/2 + ----------------------------------------------------------------------------------------------------------- aaa testModule_Hfs():: [OK] Test the module LandeZeeman ... (Re-) Define the standard grid with 392 grid points. >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^2 2p_3/2^4 3s_1/2^2 3p_1/2^1 3p_3/2^4 >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^2 2p_3/2^4 3s_1/2^2 3p_1/2^2 3p_3/2^3 >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^2 2p_3/2^4 3s_1/2^1 3p_1/2^2 3p_3/2^4 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -3.41095888e+02 -3.41097837e+02 +5.71326963e-06 2 2s_1/2 -8.54687366e+01 -8.54689584e+01 +2.59498207e-06 3 3s_1/2 -3.78995844e+01 -3.78994478e+01 -3.60543215e-06 4 4s_1/2 -2.12868263e+01 -2.12819385e+01 -2.29615717e-04 5 5s_1/2 -1.36519706e+01 -1.36039714e+01 -3.51591571e-03 6 6s_1/2 -1.02520517e+01 -9.43887322e+00 -7.93186127e-02 7 7s_1/2 -8.91112597e+00 -6.93005925e+00 -2.22313850e-01 : : 57 57s_1/2 +3.77195092e+08 -1.04097479e-01 +1.00000000e+00 58 58s_1/2 +7.94516501e+08 -1.00537779e-01 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -8.54689642e+01 -8.54689584e+01 -6.80723732e-08 2 3p_1/2 -3.78995278e+01 -3.78994478e+01 -2.11035170e-06 3 4p_1/2 -2.12837495e+01 -2.12819385e+01 -8.50886918e-05 4 5p_1/2 -1.36165985e+01 -1.36039714e+01 -9.27334074e-04 5 6p_1/2 -9.52947815e+00 -9.43887322e+00 -9.50785878e-03 6 7p_1/2 -7.59081739e+00 -6.93005925e+00 -8.70470340e-02 7 8p_1/2 -6.26389414e+00 -5.30306679e+00 -1.53391377e-01 : : 56 57p_1/2 +3.17993964e+08 -1.04097479e-01 +1.00000000e+00 57 58p_1/2 +6.66410796e+08 -1.00537779e-01 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -8.46909856e+01 -8.46909743e+01 -1.33641611e-07 2 3p_3/2 -3.76688688e+01 -3.76687634e+01 -2.79849219e-06 3 4p_3/2 -2.11889585e+01 -2.11846929e+01 -2.01311279e-04 4 5p_3/2 -1.36451499e+01 -1.35542226e+01 -6.66370599e-03 5 6p_3/2 -1.16156571e+01 -9.41010352e+00 -1.89877640e-01 6 7p_3/2 -9.16527908e+00 -6.91195226e+00 -2.45854687e-01 7 8p_3/2 -6.58829585e+00 -5.29094223e+00 -1.96917936e-01 : : 56 57p_3/2 +2.71674213e+08 -1.04064077e-01 +1.00000000e+00 57 58p_3/2 +5.17354417e+08 -1.00506075e-01 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -2.5029089e+02; self-cons'cy = 1.5355e-01 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.1584996e+01; self-cons'cy = 4.6033e-01 [1.0000e+02 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -8.6526638e+00; self-cons'cy = 6.2826e-01 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -2.6631760e+01; self-cons'cy = 5.2486e-01 [1.0000e+02 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -7.3786703e+00; self-cons'cy = 6.7407e-01 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -2.6256717e+01; self-cons'cy = 5.2668e-01 [1.0000e+02 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -7.3240523e+00; self-cons'cy = 6.7444e-01 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -2.6875553e+02; self-cons'cy = 3.5574e-02 [7.9563e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.0236210e+01; self-cons'cy = 1.2045e-01 [7.9563e-01 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -1.1088275e+01; self-cons'cy = 1.2338e-01 [7.9563e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.6422824e+01; self-cons'cy = 1.5528e-01 [3.6560e-01 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -9.8655341e+00; self-cons'cy = 1.4421e-01 [3.6560e-01 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.5940688e+01; self-cons'cy = 1.5570e-01 [8.2798e-01 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -9.7797368e+00; self-cons'cy = 1.4358e-01 [8.2798e-01 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -2.6464717e+02; self-cons'cy = 7.7022e-03 [4.6882e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.8155897e+01; self-cons'cy = 2.6537e-02 [4.6882e-01 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -1.0400661e+01; self-cons'cy = 3.1999e-02 [4.6882e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.4072078e+01; self-cons'cy = 3.3346e-02 [1.1664e-01 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -9.1523486e+00; self-cons'cy = 3.7501e-02 [1.1664e-01 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.3612883e+01; self-cons'cy = 3.3468e-02 [5.1021e-01 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -9.0749783e+00; self-cons'cy = 3.7378e-02 [5.1021e-01 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -2.6454178e+02; self-cons'cy = 1.9916e-04 [9.6823e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.8105376e+01; self-cons'cy = 6.6247e-04 [9.6823e-03 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -1.0381662e+01; self-cons'cy = 9.1416e-04 [9.6823e-03 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.4013779e+01; self-cons'cy = 8.5625e-04 [3.0844e-03 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -9.1329241e+00; self-cons'cy = 1.0623e-03 [3.0844e-03 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.3555227e+01; self-cons'cy = 8.5839e-04 [1.0164e-02 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -9.0557305e+00; self-cons'cy = 1.0616e-03 [1.0164e-02 for sym-block kappa = -2] Iteration 5 for symmetries ... 1s_1/2:: en [a.u.] = -2.6454490e+02; self-cons'cy = 5.8995e-06 [2.8195e-04 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.8106525e+01; self-cons'cy = 1.5080e-05 [2.8195e-04 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -1.0382121e+01; self-cons'cy = 2.2092e-05 [2.8195e-04 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.4015199e+01; self-cons'cy = 2.0867e-05 [8.7097e-05 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -9.1333973e+00; self-cons'cy = 2.5906e-05 [8.7097e-05 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.3556624e+01; self-cons'cy = 2.0826e-05 [2.9028e-04 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -9.0562007e+00; self-cons'cy = 2.5957e-05 [2.9028e-04 for sym-block kappa = -2] Iteration 6 for symmetries ... 1s_1/2:: en [a.u.] = -2.6454482e+02; self-cons'cy = 1.5477e-07 [5.2184e-06 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.8106519e+01; self-cons'cy = 8.4741e-08 [5.2184e-06 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -1.0382130e+01; self-cons'cy = 4.1888e-07 [5.2184e-06 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.4015184e+01; self-cons'cy = 2.1349e-07 [1.3583e-06 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -9.1334054e+00; self-cons'cy = 4.4168e-07 [1.3583e-06 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.3556610e+01; self-cons'cy = 2.0572e-07 [4.7876e-06 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -9.0562087e+00; self-cons'cy = 4.4392e-07 [4.7876e-06 for sym-block kappa = -2] Iteration 7 for symmetries ... 1s_1/2:: en [a.u.] = -2.6454483e+02; self-cons'cy = 3.0741e-08 [2.0808e-07 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.8106524e+01; self-cons'cy = 6.1348e-08 [2.0808e-07 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -1.0382130e+01; self-cons'cy = 2.5281e-08 [2.0808e-07 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.4015190e+01; self-cons'cy = 8.8555e-08 [9.6538e-08 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -9.1334060e+00; self-cons'cy = 3.4240e-08 [9.6538e-08 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.3556616e+01; self-cons'cy = 8.8008e-08 [2.9242e-07 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -9.0562093e+00; self-cons'cy = 3.3834e-08 [2.9242e-07 for sym-block kappa = -2] >>> Sign changed for orbital 3p_3/2 >>> Sign changed for orbital 3p_1/2 >>> Sign changed for orbital 2s_1/2 >> Radial box: box 614.1 a.u.; outermost orbital reaches 2.77 a.u., largest extent/box = 0.005 (3p_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^+ ...> Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^- ...> Compute CI matrix of dimension 1 x 1 for the symmetry 3/2^- ... ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 3/2 - -1.242771409721e+03 -3.381753256454e+04 -3.381753256454e+04 0.000000000e+00 0.000000000e+00 2 1/2 - -1.242697338255e+03 -3.381551697728e+04 -3.381551697728e+04 2.015587264e+00 2.015587264e+00 3 1/2 + -1.241120748803e+03 -3.377261579311e+04 -3.377261579311e+04 4.290118417e+01 4.491677143e+01 LandeZeeman.computeOutcomes(): The computation of the Zeeman amplitudes and Lande factors starts now ... -------------------------------------------------------------------------------------------------------- Selected Lande-Zeeman levels: ------------------------------------------- Level J^P Energy [eV] ------------------------------------------- 1 3/2 - -3.38175326e+04 2 1/2 - -3.38155170e+04 3 1/2 + -3.37726158e+04 ------------------------------------------- Compute Zeeman N^(1) matrix of dimension 3 x 3 ... done. Compute Zeeman ΔN^(1) matrix of dimension 3 x 3 ... done. Compute Zeeman N^(1) matrix of dimension 3 x 3 ... done. Compute Zeeman ΔN^(1) matrix of dimension 3 x 3 ... done. Compute Zeeman N^(1) matrix of dimension 3 x 3 ... done. Compute Zeeman ΔN^(1) matrix of dimension 3 x 3 ... done. Lande g_J factors and Zeeman amplitudes: --------------------------------------------------------------------------------------------------------------------------------------- Level J^P Energy Lande-J N1 -- Zeeman Amplitudes -- Delta N1 [eV] Re Im Re Im --------------------------------------------------------------------------------------------------------------------------------------- 1 3/2 - 2.72113860e+01 1.33324220e+00 1.29015755e+00 0.00000000e+00 7.48655453e-04 0.00000000e+00 2 1/2 - 2.72113860e+01 6.64801521e-01 2.88202640e-01 0.00000000e+00 -3.35137364e-04 0.00000000e+00 3 1/2 + 2.72113860e+01 2.00115493e+00 8.65521204e-01 0.00000000e+00 1.00429735e-03 0.00000000e+00 --------------------------------------------------------------------------------------------------------------------------------------- Hyperfine levels and Lande g_F factors: -------------------------------------------------------------------------------- Level J^P Energy F^P Lande-F [eV] -------------------------------------------------------------------------------- 1 3/2 - 2.72113860e+01 1 - -9.99931647e-01 2 - 1.11103516e-01 3 - 3.88862307e-01 4 - 4.99965824e-01 2 1/2 - 2.72113860e+01 2 - -1.10800253e-01 3 - 1.10800253e-01 3 1/2 + 2.72113860e+01 2 + -3.33525821e-01 3 + 3.33525821e-01 -------------------------------------------------------------------------------- Zeeman splittings of (hyper-) fine-structure levels: ---------------------------------------------------------------------------------------------------- Here, we should display the Zeeman splittings of (hyper-) fine-structure levels. ---------------------------------------------------------------------------------------------------- testModule_LandeZeeman():: [OK] Test the module IsotopeShift ... (Re-) Define the standard grid with 392 grid points. >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^2 2p_3/2^4 3s_1/2^2 3p_1/2^1 3p_3/2^4 >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^2 2p_3/2^4 3s_1/2^2 3p_1/2^2 3p_3/2^3 >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^2 2p_3/2^4 3s_1/2^1 3p_1/2^2 3p_3/2^4 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -3.41095882e+02 -3.41097837e+02 +5.73295018e-06 2 2s_1/2 -8.54687357e+01 -8.54689584e+01 +2.60511701e-06 3 3s_1/2 -3.78995842e+01 -3.78994478e+01 -3.59864792e-06 4 4s_1/2 -2.12868262e+01 -2.12819385e+01 -2.29610623e-04 5 5s_1/2 -1.36519705e+01 -1.36039714e+01 -3.51591153e-03 6 6s_1/2 -1.02520517e+01 -9.43887322e+00 -7.93186078e-02 7 7s_1/2 -8.91112594e+00 -6.93005925e+00 -2.22313848e-01 : : 57 57s_1/2 +3.77195989e+08 -1.04097479e-01 +1.00000000e+00 58 58s_1/2 +7.94517391e+08 -1.00537779e-01 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -8.54689642e+01 -8.54689584e+01 -6.80024590e-08 2 3p_1/2 -3.78995278e+01 -3.78994478e+01 -2.11029571e-06 3 4p_1/2 -2.12837495e+01 -2.12819385e+01 -8.50886394e-05 4 5p_1/2 -1.36165985e+01 -1.36039714e+01 -9.27333841e-04 5 6p_1/2 -9.52947812e+00 -9.43887322e+00 -9.50785568e-03 6 7p_1/2 -7.59081720e+00 -6.93005925e+00 -8.70470115e-02 7 8p_1/2 -6.26389406e+00 -5.30306679e+00 -1.53391367e-01 : : 56 57p_1/2 +3.17994860e+08 -1.04097479e-01 +1.00000000e+00 57 58p_1/2 +6.66411688e+08 -1.00537779e-01 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -8.46909856e+01 -8.46909743e+01 -1.33641893e-07 2 3p_3/2 -3.76688688e+01 -3.76687634e+01 -2.79849218e-06 3 4p_3/2 -2.11889585e+01 -2.11846929e+01 -2.01311266e-04 4 5p_3/2 -1.36451498e+01 -1.35542226e+01 -6.66370407e-03 5 6p_3/2 -1.16156566e+01 -9.41010352e+00 -1.89877609e-01 6 7p_3/2 -9.16527905e+00 -6.91195226e+00 -2.45854684e-01 7 8p_3/2 -6.58829584e+00 -5.29094223e+00 -1.96917935e-01 : : 56 57p_3/2 +2.71675109e+08 -1.04064077e-01 +1.00000000e+00 57 58p_3/2 +5.17355314e+08 -1.00506075e-01 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -2.5029089e+02; self-cons'cy = 1.5355e-01 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.1584996e+01; self-cons'cy = 4.6033e-01 [1.0000e+02 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -8.6526637e+00; self-cons'cy = 6.2826e-01 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -2.6631760e+01; self-cons'cy = 5.2486e-01 [1.0000e+02 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -7.3786703e+00; self-cons'cy = 6.7407e-01 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -2.6256717e+01; self-cons'cy = 5.2668e-01 [1.0000e+02 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -7.3240523e+00; self-cons'cy = 6.7444e-01 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -2.6875552e+02; self-cons'cy = 3.5574e-02 [7.9563e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.0236210e+01; self-cons'cy = 1.2045e-01 [7.9563e-01 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -1.1088275e+01; self-cons'cy = 1.2338e-01 [7.9563e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.6422824e+01; self-cons'cy = 1.5528e-01 [3.6560e-01 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -9.8655341e+00; self-cons'cy = 1.4421e-01 [3.6560e-01 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.5940688e+01; self-cons'cy = 1.5570e-01 [8.2798e-01 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -9.7797368e+00; self-cons'cy = 1.4358e-01 [8.2798e-01 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -2.6464716e+02; self-cons'cy = 7.7022e-03 [4.6882e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.8155896e+01; self-cons'cy = 2.6537e-02 [4.6882e-01 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -1.0400661e+01; self-cons'cy = 3.1999e-02 [4.6882e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.4072078e+01; self-cons'cy = 3.3346e-02 [1.1664e-01 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -9.1523486e+00; self-cons'cy = 3.7501e-02 [1.1664e-01 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.3612883e+01; self-cons'cy = 3.3468e-02 [5.1021e-01 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -9.0749783e+00; self-cons'cy = 3.7378e-02 [5.1021e-01 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -2.6454177e+02; self-cons'cy = 1.9916e-04 [9.6823e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.8105375e+01; self-cons'cy = 6.6247e-04 [9.6823e-03 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -1.0381662e+01; self-cons'cy = 9.1416e-04 [9.6823e-03 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.4013779e+01; self-cons'cy = 8.5625e-04 [3.0844e-03 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -9.1329241e+00; self-cons'cy = 1.0623e-03 [3.0844e-03 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.3555227e+01; self-cons'cy = 8.5839e-04 [1.0164e-02 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -9.0557306e+00; self-cons'cy = 1.0616e-03 [1.0164e-02 for sym-block kappa = -2] Iteration 5 for symmetries ... 1s_1/2:: en [a.u.] = -2.6454489e+02; self-cons'cy = 5.8995e-06 [2.8195e-04 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.8106525e+01; self-cons'cy = 1.5080e-05 [2.8195e-04 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -1.0382121e+01; self-cons'cy = 2.2092e-05 [2.8195e-04 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.4015199e+01; self-cons'cy = 2.0867e-05 [8.7097e-05 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -9.1333973e+00; self-cons'cy = 2.5906e-05 [8.7097e-05 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.3556624e+01; self-cons'cy = 2.0826e-05 [2.9028e-04 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -9.0562007e+00; self-cons'cy = 2.5957e-05 [2.9028e-04 for sym-block kappa = -2] Iteration 6 for symmetries ... 1s_1/2:: en [a.u.] = -2.6454481e+02; self-cons'cy = 1.5477e-07 [5.2184e-06 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.8106518e+01; self-cons'cy = 8.4741e-08 [5.2184e-06 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -1.0382130e+01; self-cons'cy = 4.1888e-07 [5.2184e-06 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.4015184e+01; self-cons'cy = 2.1349e-07 [1.3582e-06 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -9.1334054e+00; self-cons'cy = 4.4168e-07 [1.3582e-06 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.3556611e+01; self-cons'cy = 2.0572e-07 [4.7876e-06 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -9.0562087e+00; self-cons'cy = 4.4392e-07 [4.7876e-06 for sym-block kappa = -2] Iteration 7 for symmetries ... 1s_1/2:: en [a.u.] = -2.6454483e+02; self-cons'cy = 3.0742e-08 [2.0810e-07 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.8106523e+01; self-cons'cy = 6.1348e-08 [2.0810e-07 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -1.0382130e+01; self-cons'cy = 2.5282e-08 [2.0810e-07 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.4015190e+01; self-cons'cy = 8.8556e-08 [9.6555e-08 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -9.1334060e+00; self-cons'cy = 3.4242e-08 [9.6555e-08 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.3556616e+01; self-cons'cy = 8.8007e-08 [2.9247e-07 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -9.0562093e+00; self-cons'cy = 3.3834e-08 [2.9247e-07 for sym-block kappa = -2] >>> Sign changed for orbital 3p_3/2 >>> Sign changed for orbital 3p_1/2 >>> Sign changed for orbital 2s_1/2 >> Radial box: box 614.1 a.u.; outermost orbital reaches 2.77 a.u., largest extent/box = 0.005 (3p_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^+ ...> Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^- ...> Compute CI matrix of dimension 1 x 1 for the symmetry 3/2^- ... ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 3/2 - -1.242771395357e+03 -3.381753217367e+04 -3.381753217367e+04 0.000000000e+00 0.000000000e+00 2 1/2 - -1.242697323891e+03 -3.381551658641e+04 -3.381551658641e+04 2.015587255e+00 2.015587255e+00 3 1/2 + -1.241120734548e+03 -3.377261540522e+04 -3.377261540522e+04 4.290118119e+01 4.491676844e+01 IsotopeShift.computeOutcomes(): The computation of the isotope-shift parameters starts now ... -------------------------------------------------------------------------------------------------- Selected IsotopeShift levels: ------------------------------------------- Level J^P Energy [eV] ------------------------------------------- 1 3/2 - -3.38175322e+04 2 1/2 - -3.38155166e+04 3 1/2 + -3.37726154e+04 ------------------------------------------- Compute mass-shift H^(NMS) matrix of dimension 3 x 3 ... done. Compute mass-shift H^(SMS,A) matrix of dimension 3 x 3 ... done. Compute mass-shift H^(SMS,B) matrix of dimension 3 x 3 ... done. Compute mass-shift H^(SMS,C) matrix of dimension 3 x 3 ... done. Compute field-shift H^(field-shift) matrix of dimension 3 x 3 ... done. Compute mass-shift H^(NMS) matrix of dimension 3 x 3 ... done. Compute mass-shift H^(SMS,A) matrix of dimension 3 x 3 ... done. Compute mass-shift H^(SMS,B) matrix of dimension 3 x 3 ... done. Compute mass-shift H^(SMS,C) matrix of dimension 3 x 3 ... done. Compute field-shift H^(field-shift) matrix of dimension 3 x 3 ... done. Compute mass-shift H^(NMS) matrix of dimension 3 x 3 ... done. Compute mass-shift H^(SMS,A) matrix of dimension 3 x 3 ... done. Compute mass-shift H^(SMS,B) matrix of dimension 3 x 3 ... done. Compute mass-shift H^(SMS,C) matrix of dimension 3 x 3 ... done. Compute field-shift H^(field-shift) matrix of dimension 3 x 3 ... done. IsotopeShift parameters and amplitudes: Just take the difference K_i - K_f for transition lines. Boson mass = 0.0 ------------------------------------------------------------------------------------------------------------------------------------- Level J^P Energy K_nms K_sms K_ms F [ME] F [dens] X^(boson) [eV] [GHz u] [GHz u] [GHz u] [MHz/fm^2] [MHz/fm^2] a.u. ------------------------------------------------------------------------------------------------------------------------------------- 1 3/2 - -3.38175322e+04 4.44420e+06 -6.62466e+05 3.78174e+06 1.90790e+06 1.90790e+06 0.00000e+00 2 1/2 - -3.38155166e+04 4.44366e+06 -6.62792e+05 3.78086e+06 1.90781e+06 1.90781e+06 0.00000e+00 3 1/2 + -3.37726154e+04 4.44004e+06 -6.74282e+05 3.76576e+06 1.89326e+06 1.89326e+06 0.00000e+00 ------------------------------------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------------------------------------------------------------- Level J^P Energy H^(nms) amplitude H^(sms,A) amplitude H^(sms,B) amplitude H^(sms,C) amplitude [eV] -------------------------------------------------------------------------------------------------------------------------------------------------------------- 1 3/2 - -3.38175322e+04 1.23126e+03 0.00000e+00 -1.88207e+02 0.00000e+00 2.74232e+00 0.00000e+00 1.92921e+00 0.00000e+00 2 1/2 - -3.38155166e+04 1.23111e+03 0.00000e+00 -1.87993e+02 0.00000e+00 2.52480e+00 0.00000e+00 1.84266e+00 0.00000e+00 3 1/2 + -3.37726154e+04 1.23010e+03 0.00000e+00 -1.91539e+02 0.00000e+00 2.75072e+00 0.00000e+00 1.97999e+00 0.00000e+00 -------------------------------------------------------------------------------------------------------------------------------------------------------------- IsotopeShift parameters for individual transitions: ------------------------------------------------------------------------------------------------------------------------------------------------ Transition I -- J^P -- F Energy K_nms K_sms K_ms F [ME] F [dens] X^(boson) [eV] [GHz u] [GHz u] [GHz u] [MHz/fm^2] [MHz/fm^2] a.u. ------------------------------------------------------------------------------------------------------------------------------------------------ 1 -- 2 3/2 - -- 1/2 - 2.01558726e+00 5.47909e+02 3.25537e+02 8.73446e+02 8.36671e+01 8.36671e+01 0.00000e+00 1 -- 3 3/2 - -- 1/2 + 4.49167684e+01 4.16261e+03 1.18152e+04 1.59779e+04 1.46360e+04 1.46360e+04 0.00000e+00 2 -- 3 1/2 - -- 1/2 + 4.29011812e+01 3.61470e+03 1.14897e+04 1.51044e+04 1.45523e+04 1.45523e+04 0.00000e+00 ------------------------------------------------------------------------------------------------------------------------------------------------ testModule_IsotopeShift():: [OK] Test the module AlphaVariation ... (Re-) Define the standard grid with 392 grid points. >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^2 2p_3/2^4 3s_1/2^2 3p_1/2^1 3p_3/2^4 >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^2 2p_3/2^4 3s_1/2^2 3p_1/2^2 3p_3/2^3 >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^2 2p_3/2^4 3s_1/2^1 3p_1/2^2 3p_3/2^4 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -3.41095882e+02 -3.41097837e+02 +5.73295018e-06 2 2s_1/2 -8.54687357e+01 -8.54689584e+01 +2.60511701e-06 3 3s_1/2 -3.78995842e+01 -3.78994478e+01 -3.59864792e-06 4 4s_1/2 -2.12868262e+01 -2.12819385e+01 -2.29610623e-04 5 5s_1/2 -1.36519705e+01 -1.36039714e+01 -3.51591153e-03 6 6s_1/2 -1.02520517e+01 -9.43887322e+00 -7.93186078e-02 7 7s_1/2 -8.91112594e+00 -6.93005925e+00 -2.22313848e-01 : : 57 57s_1/2 +3.77195989e+08 -1.04097479e-01 +1.00000000e+00 58 58s_1/2 +7.94517391e+08 -1.00537779e-01 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -8.54689642e+01 -8.54689584e+01 -6.80024590e-08 2 3p_1/2 -3.78995278e+01 -3.78994478e+01 -2.11029571e-06 3 4p_1/2 -2.12837495e+01 -2.12819385e+01 -8.50886394e-05 4 5p_1/2 -1.36165985e+01 -1.36039714e+01 -9.27333841e-04 5 6p_1/2 -9.52947812e+00 -9.43887322e+00 -9.50785568e-03 6 7p_1/2 -7.59081720e+00 -6.93005925e+00 -8.70470115e-02 7 8p_1/2 -6.26389406e+00 -5.30306679e+00 -1.53391367e-01 : : 56 57p_1/2 +3.17994860e+08 -1.04097479e-01 +1.00000000e+00 57 58p_1/2 +6.66411688e+08 -1.00537779e-01 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -8.46909856e+01 -8.46909743e+01 -1.33641893e-07 2 3p_3/2 -3.76688688e+01 -3.76687634e+01 -2.79849218e-06 3 4p_3/2 -2.11889585e+01 -2.11846929e+01 -2.01311266e-04 4 5p_3/2 -1.36451498e+01 -1.35542226e+01 -6.66370407e-03 5 6p_3/2 -1.16156566e+01 -9.41010352e+00 -1.89877609e-01 6 7p_3/2 -9.16527905e+00 -6.91195226e+00 -2.45854684e-01 7 8p_3/2 -6.58829584e+00 -5.29094223e+00 -1.96917935e-01 : : 56 57p_3/2 +2.71675109e+08 -1.04064077e-01 +1.00000000e+00 57 58p_3/2 +5.17355314e+08 -1.00506075e-01 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -2.5029089e+02; self-cons'cy = 1.5355e-01 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.1584996e+01; self-cons'cy = 4.6033e-01 [1.0000e+02 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -8.6526637e+00; self-cons'cy = 6.2826e-01 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -2.6631760e+01; self-cons'cy = 5.2486e-01 [1.0000e+02 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -7.3786703e+00; self-cons'cy = 6.7407e-01 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -2.6256717e+01; self-cons'cy = 5.2668e-01 [1.0000e+02 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -7.3240523e+00; self-cons'cy = 6.7444e-01 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -2.6875552e+02; self-cons'cy = 3.5574e-02 [7.9563e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.0236210e+01; self-cons'cy = 1.2045e-01 [7.9563e-01 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -1.1088275e+01; self-cons'cy = 1.2338e-01 [7.9563e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.6422824e+01; self-cons'cy = 1.5528e-01 [3.6560e-01 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -9.8655341e+00; self-cons'cy = 1.4421e-01 [3.6560e-01 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.5940688e+01; self-cons'cy = 1.5570e-01 [8.2798e-01 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -9.7797368e+00; self-cons'cy = 1.4358e-01 [8.2798e-01 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -2.6464716e+02; self-cons'cy = 7.7022e-03 [4.6882e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.8155896e+01; self-cons'cy = 2.6537e-02 [4.6882e-01 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -1.0400661e+01; self-cons'cy = 3.1999e-02 [4.6882e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.4072078e+01; self-cons'cy = 3.3346e-02 [1.1664e-01 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -9.1523486e+00; self-cons'cy = 3.7501e-02 [1.1664e-01 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.3612883e+01; self-cons'cy = 3.3468e-02 [5.1021e-01 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -9.0749783e+00; self-cons'cy = 3.7378e-02 [5.1021e-01 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -2.6454177e+02; self-cons'cy = 1.9916e-04 [9.6823e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.8105375e+01; self-cons'cy = 6.6247e-04 [9.6823e-03 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -1.0381662e+01; self-cons'cy = 9.1416e-04 [9.6823e-03 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.4013779e+01; self-cons'cy = 8.5625e-04 [3.0844e-03 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -9.1329241e+00; self-cons'cy = 1.0623e-03 [3.0844e-03 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.3555227e+01; self-cons'cy = 8.5839e-04 [1.0164e-02 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -9.0557306e+00; self-cons'cy = 1.0616e-03 [1.0164e-02 for sym-block kappa = -2] Iteration 5 for symmetries ... 1s_1/2:: en [a.u.] = -2.6454489e+02; self-cons'cy = 5.8995e-06 [2.8195e-04 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.8106525e+01; self-cons'cy = 1.5080e-05 [2.8195e-04 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -1.0382121e+01; self-cons'cy = 2.2092e-05 [2.8195e-04 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.4015199e+01; self-cons'cy = 2.0867e-05 [8.7097e-05 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -9.1333973e+00; self-cons'cy = 2.5906e-05 [8.7097e-05 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.3556624e+01; self-cons'cy = 2.0826e-05 [2.9028e-04 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -9.0562007e+00; self-cons'cy = 2.5957e-05 [2.9028e-04 for sym-block kappa = -2] Iteration 6 for symmetries ... 1s_1/2:: en [a.u.] = -2.6454481e+02; self-cons'cy = 1.5477e-07 [5.2184e-06 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.8106518e+01; self-cons'cy = 8.4741e-08 [5.2184e-06 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -1.0382130e+01; self-cons'cy = 4.1888e-07 [5.2184e-06 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.4015184e+01; self-cons'cy = 2.1349e-07 [1.3582e-06 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -9.1334054e+00; self-cons'cy = 4.4168e-07 [1.3582e-06 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.3556611e+01; self-cons'cy = 2.0572e-07 [4.7876e-06 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -9.0562087e+00; self-cons'cy = 4.4392e-07 [4.7876e-06 for sym-block kappa = -2] Iteration 7 for symmetries ... 1s_1/2:: en [a.u.] = -2.6454483e+02; self-cons'cy = 3.0742e-08 [2.0810e-07 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.8106523e+01; self-cons'cy = 6.1348e-08 [2.0810e-07 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -1.0382130e+01; self-cons'cy = 2.5282e-08 [2.0810e-07 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.4015190e+01; self-cons'cy = 8.8556e-08 [9.6555e-08 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -9.1334060e+00; self-cons'cy = 3.4242e-08 [9.6555e-08 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.3556616e+01; self-cons'cy = 8.8007e-08 [2.9247e-07 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -9.0562093e+00; self-cons'cy = 3.3834e-08 [2.9247e-07 for sym-block kappa = -2] >>> Sign changed for orbital 3p_3/2 >>> Sign changed for orbital 3p_1/2 >>> Sign changed for orbital 2s_1/2 >> Radial box: box 614.1 a.u.; outermost orbital reaches 2.77 a.u., largest extent/box = 0.005 (3p_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^+ ...> Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^- ...> Compute CI matrix of dimension 1 x 1 for the symmetry 3/2^- ... ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 3/2 - -1.242771395357e+03 -3.381753217367e+04 -3.381753217367e+04 0.000000000e+00 0.000000000e+00 2 1/2 - -1.242697323891e+03 -3.381551658641e+04 -3.381551658641e+04 2.015587255e+00 2.015587255e+00 3 1/2 + -1.241120734548e+03 -3.377261540522e+04 -3.377261540522e+04 4.290118119e+01 4.491676844e+01 AlphaVariation.computeOutcomes(): The computation of the alpha-variation parameters starts now ... -------------------------------------------------------------------------------------------------- Selected AlphaVariation levels: ------------------------------------------- Level J^P Energy [eV] ------------------------------------------- 1 3/2 - -3.38175322e+04 2 1/2 - -3.38155166e+04 3 1/2 + -3.37726154e+04 ------------------------------------------- >> Compute the two auxiliary multiplets at alpha = alpha_0 * sqrt(1 +- x), x = 0.125 ... (Re-) Define the standard grid with 392 grid points. >>> Sign changed for orbital 3p_3/2 >>> Sign changed for orbital 3p_1/2 >>> Sign changed for orbital 2s_1/2 (Re-) Define the standard grid with 392 grid points. >>> Sign changed for orbital 3p_3/2 >>> Sign changed for orbital 3p_1/2 >>> Sign changed for orbital 2s_1/2 Alpha variation parameters: ---------------------------------------------------------------------------------------- Level J^P omega q Q [eV] [eV] ---------------------------------------------------------------------------------------- 1 3/2 - -3.38175322e+04 -2.54480500e+02 0.00000000e+00 2 1/2 - -3.38155166e+04 -2.52424264e+02 1.02016692e+00 3 1/2 + -3.37726154e+04 -2.51693193e+02 6.20549309e-02 ---------------------------------------------------------------------------------------- testModule_AlphaVariation():: [OK] Test the module FormFactor ... (Re-) Define the standard grid with 392 grid points. >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^2 2p_3/2^4 3s_1/2^2 3p_1/2^1 3p_3/2^4 >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^2 2p_3/2^4 3s_1/2^2 3p_1/2^2 3p_3/2^3 >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^2 2p_3/2^4 3s_1/2^1 3p_1/2^2 3p_3/2^4 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -3.41095882e+02 -3.41097837e+02 +5.73295018e-06 2 2s_1/2 -8.54687357e+01 -8.54689584e+01 +2.60511701e-06 3 3s_1/2 -3.78995842e+01 -3.78994478e+01 -3.59864792e-06 4 4s_1/2 -2.12868262e+01 -2.12819385e+01 -2.29610623e-04 5 5s_1/2 -1.36519705e+01 -1.36039714e+01 -3.51591153e-03 6 6s_1/2 -1.02520517e+01 -9.43887322e+00 -7.93186078e-02 7 7s_1/2 -8.91112594e+00 -6.93005925e+00 -2.22313848e-01 : : 57 57s_1/2 +3.77195989e+08 -1.04097479e-01 +1.00000000e+00 58 58s_1/2 +7.94517391e+08 -1.00537779e-01 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -8.54689642e+01 -8.54689584e+01 -6.80024590e-08 2 3p_1/2 -3.78995278e+01 -3.78994478e+01 -2.11029571e-06 3 4p_1/2 -2.12837495e+01 -2.12819385e+01 -8.50886394e-05 4 5p_1/2 -1.36165985e+01 -1.36039714e+01 -9.27333841e-04 5 6p_1/2 -9.52947812e+00 -9.43887322e+00 -9.50785568e-03 6 7p_1/2 -7.59081720e+00 -6.93005925e+00 -8.70470115e-02 7 8p_1/2 -6.26389406e+00 -5.30306679e+00 -1.53391367e-01 : : 56 57p_1/2 +3.17994860e+08 -1.04097479e-01 +1.00000000e+00 57 58p_1/2 +6.66411688e+08 -1.00537779e-01 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -8.46909856e+01 -8.46909743e+01 -1.33641893e-07 2 3p_3/2 -3.76688688e+01 -3.76687634e+01 -2.79849218e-06 3 4p_3/2 -2.11889585e+01 -2.11846929e+01 -2.01311266e-04 4 5p_3/2 -1.36451498e+01 -1.35542226e+01 -6.66370407e-03 5 6p_3/2 -1.16156566e+01 -9.41010352e+00 -1.89877609e-01 6 7p_3/2 -9.16527905e+00 -6.91195226e+00 -2.45854684e-01 7 8p_3/2 -6.58829584e+00 -5.29094223e+00 -1.96917935e-01 : : 56 57p_3/2 +2.71675109e+08 -1.04064077e-01 +1.00000000e+00 57 58p_3/2 +5.17355314e+08 -1.00506075e-01 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -2.5029089e+02; self-cons'cy = 1.5355e-01 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.1584996e+01; self-cons'cy = 4.6033e-01 [1.0000e+02 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -8.6526637e+00; self-cons'cy = 6.2826e-01 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -2.6631760e+01; self-cons'cy = 5.2486e-01 [1.0000e+02 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -7.3786703e+00; self-cons'cy = 6.7407e-01 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -2.6256717e+01; self-cons'cy = 5.2668e-01 [1.0000e+02 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -7.3240523e+00; self-cons'cy = 6.7444e-01 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -2.6875552e+02; self-cons'cy = 3.5574e-02 [7.9563e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.0236210e+01; self-cons'cy = 1.2045e-01 [7.9563e-01 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -1.1088275e+01; self-cons'cy = 1.2338e-01 [7.9563e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.6422824e+01; self-cons'cy = 1.5528e-01 [3.6560e-01 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -9.8655341e+00; self-cons'cy = 1.4421e-01 [3.6560e-01 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.5940688e+01; self-cons'cy = 1.5570e-01 [8.2798e-01 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -9.7797368e+00; self-cons'cy = 1.4358e-01 [8.2798e-01 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -2.6464716e+02; self-cons'cy = 7.7022e-03 [4.6882e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.8155896e+01; self-cons'cy = 2.6537e-02 [4.6882e-01 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -1.0400661e+01; self-cons'cy = 3.1999e-02 [4.6882e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.4072078e+01; self-cons'cy = 3.3346e-02 [1.1664e-01 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -9.1523486e+00; self-cons'cy = 3.7501e-02 [1.1664e-01 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.3612883e+01; self-cons'cy = 3.3468e-02 [5.1021e-01 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -9.0749783e+00; self-cons'cy = 3.7378e-02 [5.1021e-01 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -2.6454177e+02; self-cons'cy = 1.9916e-04 [9.6823e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.8105375e+01; self-cons'cy = 6.6247e-04 [9.6823e-03 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -1.0381662e+01; self-cons'cy = 9.1416e-04 [9.6823e-03 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.4013779e+01; self-cons'cy = 8.5625e-04 [3.0844e-03 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -9.1329241e+00; self-cons'cy = 1.0623e-03 [3.0844e-03 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.3555227e+01; self-cons'cy = 8.5839e-04 [1.0164e-02 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -9.0557306e+00; self-cons'cy = 1.0616e-03 [1.0164e-02 for sym-block kappa = -2] Iteration 5 for symmetries ... 1s_1/2:: en [a.u.] = -2.6454489e+02; self-cons'cy = 5.8995e-06 [2.8195e-04 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.8106525e+01; self-cons'cy = 1.5080e-05 [2.8195e-04 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -1.0382121e+01; self-cons'cy = 2.2092e-05 [2.8195e-04 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.4015199e+01; self-cons'cy = 2.0867e-05 [8.7097e-05 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -9.1333973e+00; self-cons'cy = 2.5906e-05 [8.7097e-05 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.3556624e+01; self-cons'cy = 2.0826e-05 [2.9028e-04 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -9.0562007e+00; self-cons'cy = 2.5957e-05 [2.9028e-04 for sym-block kappa = -2] Iteration 6 for symmetries ... 1s_1/2:: en [a.u.] = -2.6454481e+02; self-cons'cy = 1.5477e-07 [5.2184e-06 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.8106518e+01; self-cons'cy = 8.4741e-08 [5.2184e-06 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -1.0382130e+01; self-cons'cy = 4.1888e-07 [5.2184e-06 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.4015184e+01; self-cons'cy = 2.1349e-07 [1.3582e-06 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -9.1334054e+00; self-cons'cy = 4.4168e-07 [1.3582e-06 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.3556611e+01; self-cons'cy = 2.0572e-07 [4.7876e-06 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -9.0562087e+00; self-cons'cy = 4.4392e-07 [4.7876e-06 for sym-block kappa = -2] Iteration 7 for symmetries ... 1s_1/2:: en [a.u.] = -2.6454483e+02; self-cons'cy = 3.0742e-08 [2.0810e-07 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.8106523e+01; self-cons'cy = 6.1348e-08 [2.0810e-07 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -1.0382130e+01; self-cons'cy = 2.5282e-08 [2.0810e-07 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.4015190e+01; self-cons'cy = 8.8556e-08 [9.6555e-08 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -9.1334060e+00; self-cons'cy = 3.4242e-08 [9.6555e-08 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.3556616e+01; self-cons'cy = 8.8007e-08 [2.9247e-07 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -9.0562093e+00; self-cons'cy = 3.3834e-08 [2.9247e-07 for sym-block kappa = -2] >>> Sign changed for orbital 3p_3/2 >>> Sign changed for orbital 3p_1/2 >>> Sign changed for orbital 2s_1/2 >> Radial box: box 614.1 a.u.; outermost orbital reaches 2.77 a.u., largest extent/box = 0.005 (3p_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^+ ...> Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^- ...> Compute CI matrix of dimension 1 x 1 for the symmetry 3/2^- ... ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 3/2 - -1.242771395357e+03 -3.381753217367e+04 -3.381753217367e+04 0.000000000e+00 0.000000000e+00 2 1/2 - -1.242697323891e+03 -3.381551658641e+04 -3.381551658641e+04 2.015587255e+00 2.015587255e+00 3 1/2 + -1.241120734548e+03 -3.377261540522e+04 -3.377261540522e+04 4.290118119e+01 4.491676844e+01 FormFactor.computeOutcomes(): The computation of the atomic form factors starts now ... ------------------------------------------------------------------------------------------- Selected FormFactor levels: -------------------------------------------------------------------------------------- Level J^P Energy q-values ... [eV] [a.u.] -------------------------------------------------------------------------------------- 1 3/2 - -3.38175322e+04 1.00e-01, 2 1/2 - -3.38155166e+04 1.00e-01, 3 1/2 + -3.37726154e+04 1.00e-01, -------------------------------------------------------------------------------------- Standard and modified atomic form factors [note F^(standard) (0) = N_e]: ---------------------------------------------------------------------------------------- Level J^P Energy q [a.u.] standard F modified F [eV] ---------------------------------------------------------------------------------------- 1 3/2 - -3.38175322e+04 1.00000e-01 1.69916e+01 1.69827e+01 2 1/2 - -3.38155166e+04 1.00000e-01 1.69916e+01 1.69826e+01 3 1/2 + -3.37726154e+04 1.00000e-01 1.69916e+01 1.69827e+01 ---------------------------------------------------------------------------------------- testModule_FormFactor():: [OK] Test the module DecayYield ... (Re-) Define the standard grid with 770 grid points. >>> include Configuration: 1s_1/2^1 2s_1/2^2 2p_1/2^2 2p_3/2^4 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -7.21385120e+01 -7.21385593e+01 +6.55305677e-07 2 2s_1/2 -1.80433022e+01 -1.80433081e+01 +3.29715658e-07 3 3s_1/2 -8.01539078e+00 -8.01539255e+00 +2.20001421e-07 4 4s_1/2 -4.50703196e+00 -4.50703270e+00 +1.65033979e-07 5 5s_1/2 -2.88376570e+00 -2.88376608e+00 +1.34702074e-07 6 6s_1/2 -2.00219627e+00 -2.00224317e+00 +2.34289320e-05 7 7s_1/2 -1.46264320e+00 -1.47082901e+00 +5.59658602e-03 : : 111 111s_1/2 +3.74913890e+07 -5.84408329e-03 +1.00000000e+00 112 112s_1/2 +7.92242941e+07 -5.74018705e-03 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -1.80433081e+01 -1.80433081e+01 +4.76563307e-10 2 3p_1/2 -8.01539254e+00 -8.01539255e+00 +3.80603323e-10 3 4p_1/2 -4.50703270e+00 -4.50703270e+00 +2.98267541e-10 4 5p_1/2 -2.88376608e+00 -2.88376608e+00 +2.19204092e-09 5 6p_1/2 -2.00220552e+00 -2.00224317e+00 +1.88091230e-05 6 7p_1/2 -1.46363900e+00 -1.47082901e+00 +4.91241908e-03 7 8p_1/2 -1.01905199e+00 -1.12597992e+00 +1.04928824e-01 : : 110 111p_1/2 +3.15725040e+07 -5.84408329e-03 +1.00000000e+00 111 112p_1/2 +6.64119261e+07 -5.74018705e-03 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -1.80086350e+01 -1.80086350e+01 +1.90965436e-13 2 3p_3/2 -8.00511740e+00 -8.00511740e+00 +8.61869929e-13 3 4p_3/2 -4.50269857e+00 -4.50269857e+00 -5.29826103e-13 4 5p_3/2 -2.88154739e+00 -2.88154739e+00 +1.99500980e-09 5 6p_3/2 -2.00092124e+00 -2.00095940e+00 +1.90711728e-05 6 7p_3/2 -1.46277836e+00 -1.47002067e+00 +4.95106548e-03 7 8p_3/2 -1.01812901e+00 -1.12543844e+00 +1.05398663e-01 : : 110 111p_3/2 +2.69459088e+07 -5.84388074e-03 +1.00000000e+00 111 112p_3/2 +5.15068977e+07 -5.73998987e-03 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -4.6238171e+01; self-cons'cy = 2.1880e-01 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.4856397e+00; self-cons'cy = 6.7619e-01 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -2.1879475e+00; self-cons'cy = 7.8371e-01 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -2.1809402e+00; self-cons'cy = 7.8395e-01 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -5.5147281e+01; self-cons'cy = 8.7874e-02 [4.4000e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -6.3954481e+00; self-cons'cy = 2.9448e-01 [4.4000e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -5.5254350e+00; self-cons'cy = 4.3269e-01 [4.3660e-01 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -5.5045887e+00; self-cons'cy = 4.3246e-01 [4.3849e-01 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -5.1864963e+01; self-cons'cy = 3.0672e-02 [2.3311e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -5.0924796e+00; self-cons'cy = 1.1342e-01 [2.3311e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.9854531e+00; self-cons'cy = 1.6192e-01 [1.8070e-01 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.9698312e+00; self-cons'cy = 1.6199e-01 [1.8001e-01 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -5.1202923e+01; self-cons'cy = 6.4233e-03 [7.9946e-02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.6143785e+00; self-cons'cy = 4.9254e-02 [7.9946e-02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.4818293e+00; self-cons'cy = 6.7444e-02 [6.7444e-02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.4672614e+00; self-cons'cy = 6.7576e-02 [6.7576e-02 for sym-block kappa = -2] Iteration 5 for symmetries ... 1s_1/2:: en [a.u.] = -5.1558488e+01; self-cons'cy = 3.4601e-03 [4.7448e-02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.8993912e+00; self-cons'cy = 2.9958e-02 [4.7448e-02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.7788306e+00; self-cons'cy = 4.0906e-02 [4.0906e-02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.7636838e+00; self-cons'cy = 4.0994e-02 [4.0994e-02 for sym-block kappa = -2] Iteration 6 for symmetries ... 1s_1/2:: en [a.u.] = -5.1557677e+01; self-cons'cy = 7.8660e-06 [3.1947e-05 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.8993221e+00; self-cons'cy = 7.0573e-06 [3.1947e-05 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.7787161e+00; self-cons'cy = 1.5146e-05 [2.7715e-05 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.7635704e+00; self-cons'cy = 1.5069e-05 [2.7696e-05 for sym-block kappa = -2] Iteration 7 for symmetries ... 1s_1/2:: en [a.u.] = -5.1557738e+01; self-cons'cy = 5.9266e-07 [1.8935e-06 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.8993349e+00; self-cons'cy = 1.3072e-06 [1.8935e-06 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.7787318e+00; self-cons'cy = 2.0833e-06 [2.0833e-06 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.7635861e+00; self-cons'cy = 2.0798e-06 [2.0798e-06 for sym-block kappa = -2] Iteration 8 for symmetries ... 1s_1/2:: en [a.u.] = -5.1557730e+01; self-cons'cy = 8.4359e-08 [3.8262e-07 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.8993320e+00; self-cons'cy = 2.9202e-07 [3.8262e-07 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.7787285e+00; self-cons'cy = 4.4806e-07 [4.4806e-07 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.7635827e+00; self-cons'cy = 4.4791e-07 [4.4791e-07 for sym-block kappa = -2] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 10.1 a.u.; outermost orbital reaches 3.28 a.u., largest extent/box = 0.324 (2p_3/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^+ ... ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 1/2 + -1.500873612661e+02 -4.084085124134e+03 -4.084085124134e+03 0.000000000e+00 0.000000000e+00 DecayYield.computeOutcomes(): The computation of the fluorescence & Auger yields starts now ... ----------------------------------------------------------------------------------------------- Selected DecayYield levels: ------------------------------------------- Level J^P Energy [eV] ------------------------------------------- 1 1/2 + -4.08408512e+03 ------------------------------------------- Perform a cascade computation for all radiative decay channels of the levels from the initial configurations: (Re-) Define the standard grid with 770 grid points. >>> Sign changed for orbital 2s_1/2 * Configurations and levels for all given initial multiplets of the cascade, relative to the lowest: Configuration: 1s^1 2s^2 2p^6 -------------------------------------------- Level J Parity Energy [eV] -------------------------------------------- 1 1/2 + 0.000000000000000e+00 -------------------------------------------- Generated configurations for decay configurations and with 9 electrons: ------------------------------------------------------------------------------------- (1) 1s^2 2s^1 2p^6 (2) 1s^2 2s^2 2p^5 (3) 1s^1 2s^2 2p^6 ------------------------------------------------------------------------------------- * Generate blocks for the decay cascade: * Cascade approach: JenaAtomicCalculator.Basics.SCA() (1) level representation ..... CI within each block (intermediate coupling) (2) configurations per block . one (3) bound orbitals ........... one self-consistent field per charge state (4) continuum orbitals ....... one set per cascade step, at the step's mean energy (5) continuum potential ...... local (DFS); no exchange with the bound electrons (6) e-e interaction in H ..... CoulombInteraction, as given by AsfSettings (Re-) Define the standard grid with 770 grid points. >>> include Configuration: 1s_1/2^2 2s_1/2^1 2p_1/2^2 2p_3/2^4 >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^1 2p_3/2^4 >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^2 2p_3/2^3 >>> include Configuration: 1s_1/2^1 2s_1/2^2 2p_1/2^2 2p_3/2^4 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -7.21385120e+01 -7.21385593e+01 +6.55305677e-07 2 2s_1/2 -1.80433022e+01 -1.80433081e+01 +3.29715658e-07 3 3s_1/2 -8.01539078e+00 -8.01539255e+00 +2.20001421e-07 4 4s_1/2 -4.50703196e+00 -4.50703270e+00 +1.65033979e-07 5 5s_1/2 -2.88376570e+00 -2.88376608e+00 +1.34702074e-07 6 6s_1/2 -2.00219627e+00 -2.00224317e+00 +2.34289320e-05 7 7s_1/2 -1.46264320e+00 -1.47082901e+00 +5.59658602e-03 : : 111 111s_1/2 +3.74913890e+07 -5.84408329e-03 +1.00000000e+00 112 112s_1/2 +7.92242941e+07 -5.74018705e-03 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -1.80433081e+01 -1.80433081e+01 +4.76563307e-10 2 3p_1/2 -8.01539254e+00 -8.01539255e+00 +3.80603323e-10 3 4p_1/2 -4.50703270e+00 -4.50703270e+00 +2.98267541e-10 4 5p_1/2 -2.88376608e+00 -2.88376608e+00 +2.19204092e-09 5 6p_1/2 -2.00220552e+00 -2.00224317e+00 +1.88091230e-05 6 7p_1/2 -1.46363900e+00 -1.47082901e+00 +4.91241908e-03 7 8p_1/2 -1.01905199e+00 -1.12597992e+00 +1.04928824e-01 : : 110 111p_1/2 +3.15725040e+07 -5.84408329e-03 +1.00000000e+00 111 112p_1/2 +6.64119261e+07 -5.74018705e-03 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -1.80086350e+01 -1.80086350e+01 +1.90965436e-13 2 3p_3/2 -8.00511740e+00 -8.00511740e+00 +8.61869929e-13 3 4p_3/2 -4.50269857e+00 -4.50269857e+00 -5.29826103e-13 4 5p_3/2 -2.88154739e+00 -2.88154739e+00 +1.99500980e-09 5 6p_3/2 -2.00092124e+00 -2.00095940e+00 +1.90711728e-05 6 7p_3/2 -1.46277836e+00 -1.47002067e+00 +4.95106548e-03 7 8p_3/2 -1.01812901e+00 -1.12543844e+00 +1.05398663e-01 : : 110 111p_3/2 +2.69459088e+07 -5.84388074e-03 +1.00000000e+00 111 112p_3/2 +5.15068977e+07 -5.73998987e-03 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -4.2918000e+01; self-cons'cy = 2.5397e-01 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.2760534e+00; self-cons'cy = 6.9267e-01 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -2.0033583e+00; self-cons'cy = 8.0013e-01 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.9982483e+00; self-cons'cy = 8.0024e-01 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -5.1930352e+01; self-cons'cy = 9.5019e-02 [4.3420e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -6.0707535e+00; self-cons'cy = 2.9900e-01 [4.3420e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -5.0917179e+00; self-cons'cy = 4.3528e-01 [5.0362e-01 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -5.0746579e+00; self-cons'cy = 4.3496e-01 [5.0559e-01 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -4.8863961e+01; self-cons'cy = 3.0422e-02 [2.2435e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.8579397e+00; self-cons'cy = 1.1098e-01 [2.2435e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.6980888e+00; self-cons'cy = 1.5855e-01 [1.7597e-01 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.6854142e+00; self-cons'cy = 1.5859e-01 [1.7536e-01 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -4.8389157e+01; self-cons'cy = 4.8821e-03 [5.8829e-02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.5263438e+00; self-cons'cy = 3.5335e-02 [5.8829e-02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.3540314e+00; self-cons'cy = 4.8788e-02 [5.1749e-02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.3420286e+00; self-cons'cy = 4.8864e-02 [5.1972e-02 for sym-block kappa = -2] Iteration 5 for symmetries ... 1s_1/2:: en [a.u.] = -4.8574179e+01; self-cons'cy = 1.9082e-03 [2.7473e-02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.6802059e+00; self-cons'cy = 1.6712e-02 [2.7473e-02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.5114133e+00; self-cons'cy = 2.2924e-02 [2.5457e-02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.4991418e+00; self-cons'cy = 2.2966e-02 [2.5574e-02 for sym-block kappa = -2] Iteration 6 for symmetries ... 1s_1/2:: en [a.u.] = -4.8575225e+01; self-cons'cy = 1.0763e-05 [1.3275e-04 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.6810192e+00; self-cons'cy = 8.6884e-05 [1.3275e-04 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.5122538e+00; self-cons'cy = 1.1966e-04 [1.1966e-04 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.4999806e+00; self-cons'cy = 1.1985e-04 [1.1985e-04 for sym-block kappa = -2] Iteration 7 for symmetries ... 1s_1/2:: en [a.u.] = -4.8575192e+01; self-cons'cy = 3.3825e-07 [2.4951e-06 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.6810011e+00; self-cons'cy = 1.9373e-06 [2.4951e-06 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.5122338e+00; self-cons'cy = 2.8402e-06 [2.8402e-06 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.4999607e+00; self-cons'cy = 2.8419e-06 [2.8419e-06 for sym-block kappa = -2] Iteration 8 for symmetries ... 1s_1/2:: en [a.u.] = -4.8575198e+01; self-cons'cy = 5.7514e-08 [2.5893e-07 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.6810029e+00; self-cons'cy = 1.8800e-07 [2.5893e-07 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.5122358e+00; self-cons'cy = 2.8894e-07 [2.8894e-07 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.4999627e+00; self-cons'cy = 2.8875e-07 [2.8875e-07 for sym-block kappa = -2] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 10.1 a.u.; outermost orbital reaches 3.44 a.u., largest extent/box = 0.339 (2p_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 2 x 2 for the symmetry 1/2^+ ...> Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^- ...> Compute CI matrix of dimension 1 x 1 for the symmetry 3/2^- ... ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 3/2 - -1.962518712943e+02 -5.340285426938e+03 -5.340285426938e+03 0.000000000e+00 0.000000000e+00 2 1/2 - -1.962413140554e+02 -5.339998149835e+03 -5.339998149835e+03 2.872771032e-01 2.872771032e-01 3 1/2 + -1.947344032312e+02 -5.298993017699e+03 -5.298993017699e+03 4.100513214e+01 4.129240924e+01 4 1/2 + -1.498262589127e+02 -4.076980167205e+03 -4.076980167205e+03 1.222012850e+03 1.263305260e+03 Multiplet computations for 1s^2 2s^1 2p^6 with 9 electrons ... and 1 CSF done. Multiplet computations for 1s^2 2s^2 2p^5 with 9 electrons ... and 2 CSF done. Multiplet computations for 1s^1 2s^2 2p^6 with 9 electrons ... and 1 CSF done. * Configuration 'blocks' (multiplets): for the decay cascade ------------------------------------------------------------------------------------------------------------------------------------------------------ No. Configurations No. CSF Range of total energies [eV] ------------------------------------------------------------------------------------------------------------------------------------------------------ 1 [He] 2s^1 2p^6 1 -5299.0 ... -5299.0 2 [Be] 2p^5 2 -5340.0 ... -5340.0 3 [Core] 1s^1 2s^2 2p^6 1 -4077.0 ... -4077.0 ------------------------------------------------------------------------------------------------------------------------------------------------------ * Steps that are defined for the current decay cascade due to the given approach: -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Step-No Process Initial: No CSF, configuration(s) Final: No CSF, configuration(s) Energies from ... to in [eV] -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 1 Radiative 1, [He] 2s^1 2p^6 2, [Be] 2p^5 41.0 ... 41.0 2 Radiative 1, [Core] 1s^1 2s^2 2p^6 1, [He] 2s^1 2p^6 1222.0 ... 1222.0 3 Radiative 1, [Core] 1s^1 2s^2 2p^6 2, [Be] 2p^5 1263.0 ... 1263.0 -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- * Here, modify the individual steps explicitly in the code, if needed, ...... and just do it !! A total of 3 steps are still defined in the cascade. 1) Perform Radiative amplitude computations for up to 2 decay lines (without selection rules): Step 1:: A total of 2 Radiative lines are calculated, giving now rise to a total of 2 Radiative decay lines. 2) Perform Radiative amplitude computations for up to 1 decay lines (without selection rules): Step 2:: A total of 0 Radiative lines are calculated, giving now rise to a total of 2 Radiative decay lines. 3) Perform Radiative amplitude computations for up to 2 decay lines (without selection rules): Step 3:: A total of 2 Radiative lines are calculated, giving now rise to a total of 4 Radiative decay lines. 0.490610 seconds (182.71 k allocations: 9.768 MiB, 99.62% compilation time) Perform a cascade computation for all (single-electron) Auger decay channels of the levels from the initial configurations: (Re-) Define the standard grid with 770 grid points. >>> Sign changed for orbital 2s_1/2 * Configurations and levels for all given initial multiplets of the cascade, relative to the lowest: Configuration: 1s^1 2s^2 2p^6 -------------------------------------------- Level J Parity Energy [eV] -------------------------------------------- 1 1/2 + 0.000000000000000e+00 -------------------------------------------- Generated configurations for decay configurations and with 9 electrons: ------------------------------------------------------------------------------------- (1) 1s^2 2s^1 2p^6 (2) 1s^2 2s^2 2p^5 (3) 1s^1 2s^2 2p^6 ------------------------------------------------------------------------------------- Generated configurations for decay configurations and with 8 electrons: ------------------------------------------------------------------------------------- (1) 1s^2 2s^0 2p^6 (2) 1s^2 2s^1 2p^5 (3) 1s^2 2s^2 2p^4 ------------------------------------------------------------------------------------- * Generate blocks for the decay cascade: * Cascade approach: JenaAtomicCalculator.Basics.SCA() (1) level representation ..... CI within each block (intermediate coupling) (2) configurations per block . one (3) bound orbitals ........... one self-consistent field per charge state (4) continuum orbitals ....... one set per cascade step, at the step's mean energy (5) continuum potential ...... local (DFS); no exchange with the bound electrons (6) e-e interaction in H ..... CoulombInteraction, as given by AsfSettings (Re-) Define the standard grid with 770 grid points. >>> include Configuration: 1s_1/2^2 2s_1/2^1 2p_1/2^2 2p_3/2^4 >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^1 2p_3/2^4 >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^2 2p_3/2^3 >>> include Configuration: 1s_1/2^1 2s_1/2^2 2p_1/2^2 2p_3/2^4 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -7.21385120e+01 -7.21385593e+01 +6.55305677e-07 2 2s_1/2 -1.80433022e+01 -1.80433081e+01 +3.29715658e-07 3 3s_1/2 -8.01539078e+00 -8.01539255e+00 +2.20001421e-07 4 4s_1/2 -4.50703196e+00 -4.50703270e+00 +1.65033979e-07 5 5s_1/2 -2.88376570e+00 -2.88376608e+00 +1.34702074e-07 6 6s_1/2 -2.00219627e+00 -2.00224317e+00 +2.34289320e-05 7 7s_1/2 -1.46264320e+00 -1.47082901e+00 +5.59658602e-03 : : 111 111s_1/2 +3.74913890e+07 -5.84408329e-03 +1.00000000e+00 112 112s_1/2 +7.92242941e+07 -5.74018705e-03 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -1.80433081e+01 -1.80433081e+01 +4.76563307e-10 2 3p_1/2 -8.01539254e+00 -8.01539255e+00 +3.80603323e-10 3 4p_1/2 -4.50703270e+00 -4.50703270e+00 +2.98267541e-10 4 5p_1/2 -2.88376608e+00 -2.88376608e+00 +2.19204092e-09 5 6p_1/2 -2.00220552e+00 -2.00224317e+00 +1.88091230e-05 6 7p_1/2 -1.46363900e+00 -1.47082901e+00 +4.91241908e-03 7 8p_1/2 -1.01905199e+00 -1.12597992e+00 +1.04928824e-01 : : 110 111p_1/2 +3.15725040e+07 -5.84408329e-03 +1.00000000e+00 111 112p_1/2 +6.64119261e+07 -5.74018705e-03 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -1.80086350e+01 -1.80086350e+01 +1.90965436e-13 2 3p_3/2 -8.00511740e+00 -8.00511740e+00 +8.61869929e-13 3 4p_3/2 -4.50269857e+00 -4.50269857e+00 -5.29826103e-13 4 5p_3/2 -2.88154739e+00 -2.88154739e+00 +1.99500980e-09 5 6p_3/2 -2.00092124e+00 -2.00095940e+00 +1.90711728e-05 6 7p_3/2 -1.46277836e+00 -1.47002067e+00 +4.95106548e-03 7 8p_3/2 -1.01812901e+00 -1.12543844e+00 +1.05398663e-01 : : 110 111p_3/2 +2.69459088e+07 -5.84388074e-03 +1.00000000e+00 111 112p_3/2 +5.15068977e+07 -5.73998987e-03 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -4.2918000e+01; self-cons'cy = 2.5397e-01 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.2760534e+00; self-cons'cy = 6.9267e-01 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -2.0033583e+00; self-cons'cy = 8.0013e-01 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.9982483e+00; self-cons'cy = 8.0024e-01 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -5.1930352e+01; self-cons'cy = 9.5019e-02 [4.3420e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -6.0707535e+00; self-cons'cy = 2.9900e-01 [4.3420e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -5.0917179e+00; self-cons'cy = 4.3528e-01 [5.0362e-01 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -5.0746579e+00; self-cons'cy = 4.3496e-01 [5.0559e-01 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -4.8863961e+01; self-cons'cy = 3.0422e-02 [2.2435e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.8579397e+00; self-cons'cy = 1.1098e-01 [2.2435e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.6980888e+00; self-cons'cy = 1.5855e-01 [1.7597e-01 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.6854142e+00; self-cons'cy = 1.5859e-01 [1.7536e-01 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -4.8389157e+01; self-cons'cy = 4.8821e-03 [5.8829e-02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.5263438e+00; self-cons'cy = 3.5335e-02 [5.8829e-02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.3540314e+00; self-cons'cy = 4.8788e-02 [5.1749e-02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.3420286e+00; self-cons'cy = 4.8864e-02 [5.1972e-02 for sym-block kappa = -2] Iteration 5 for symmetries ... 1s_1/2:: en [a.u.] = -4.8574179e+01; self-cons'cy = 1.9082e-03 [2.7473e-02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.6802059e+00; self-cons'cy = 1.6712e-02 [2.7473e-02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.5114133e+00; self-cons'cy = 2.2924e-02 [2.5457e-02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.4991418e+00; self-cons'cy = 2.2966e-02 [2.5574e-02 for sym-block kappa = -2] Iteration 6 for symmetries ... 1s_1/2:: en [a.u.] = -4.8575225e+01; self-cons'cy = 1.0763e-05 [1.3275e-04 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.6810192e+00; self-cons'cy = 8.6884e-05 [1.3275e-04 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.5122538e+00; self-cons'cy = 1.1966e-04 [1.1966e-04 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.4999806e+00; self-cons'cy = 1.1985e-04 [1.1985e-04 for sym-block kappa = -2] Iteration 7 for symmetries ... 1s_1/2:: en [a.u.] = -4.8575192e+01; self-cons'cy = 3.3825e-07 [2.4951e-06 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.6810011e+00; self-cons'cy = 1.9373e-06 [2.4951e-06 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.5122338e+00; self-cons'cy = 2.8402e-06 [2.8402e-06 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.4999607e+00; self-cons'cy = 2.8419e-06 [2.8419e-06 for sym-block kappa = -2] Iteration 8 for symmetries ... 1s_1/2:: en [a.u.] = -4.8575198e+01; self-cons'cy = 5.7514e-08 [2.5893e-07 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.6810029e+00; self-cons'cy = 1.8800e-07 [2.5893e-07 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.5122358e+00; self-cons'cy = 2.8894e-07 [2.8894e-07 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.4999627e+00; self-cons'cy = 2.8875e-07 [2.8875e-07 for sym-block kappa = -2] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 10.1 a.u.; outermost orbital reaches 3.44 a.u., largest extent/box = 0.339 (2p_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 2 x 2 for the symmetry 1/2^+ ...> Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^- ...> Compute CI matrix of dimension 1 x 1 for the symmetry 3/2^- ... ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 3/2 - -1.962518712943e+02 -5.340285426938e+03 -5.340285426938e+03 0.000000000e+00 0.000000000e+00 2 1/2 - -1.962413140554e+02 -5.339998149835e+03 -5.339998149835e+03 2.872771032e-01 2.872771032e-01 3 1/2 + -1.947344032312e+02 -5.298993017699e+03 -5.298993017699e+03 4.100513214e+01 4.129240924e+01 4 1/2 + -1.498262589127e+02 -4.076980167205e+03 -4.076980167205e+03 1.222012850e+03 1.263305260e+03 (Re-) Define the standard grid with 770 grid points. >>> include Configuration: 1s_1/2^2 2s_1/2^0 2p_1/2^2 2p_3/2^4 >>> include Configuration: 1s_1/2^2 2s_1/2^1 2p_1/2^1 2p_3/2^4 >>> include Configuration: 1s_1/2^2 2s_1/2^1 2p_1/2^2 2p_3/2^3 >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^0 2p_3/2^4 >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^1 2p_3/2^3 >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^2 2p_3/2^2 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -7.21385120e+01 -7.21385593e+01 +6.55305677e-07 2 2s_1/2 -1.80433022e+01 -1.80433081e+01 +3.29715658e-07 3 3s_1/2 -8.01539078e+00 -8.01539255e+00 +2.20001421e-07 4 4s_1/2 -4.50703196e+00 -4.50703270e+00 +1.65033979e-07 5 5s_1/2 -2.88376570e+00 -2.88376608e+00 +1.34702074e-07 6 6s_1/2 -2.00219627e+00 -2.00224317e+00 +2.34289320e-05 7 7s_1/2 -1.46264320e+00 -1.47082901e+00 +5.59658602e-03 : : 111 111s_1/2 +3.74913890e+07 -5.84408329e-03 +1.00000000e+00 112 112s_1/2 +7.92242941e+07 -5.74018705e-03 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -1.80433081e+01 -1.80433081e+01 +4.76563307e-10 2 3p_1/2 -8.01539254e+00 -8.01539255e+00 +3.80603323e-10 3 4p_1/2 -4.50703270e+00 -4.50703270e+00 +2.98267541e-10 4 5p_1/2 -2.88376608e+00 -2.88376608e+00 +2.19204092e-09 5 6p_1/2 -2.00220552e+00 -2.00224317e+00 +1.88091230e-05 6 7p_1/2 -1.46363900e+00 -1.47082901e+00 +4.91241908e-03 7 8p_1/2 -1.01905199e+00 -1.12597992e+00 +1.04928824e-01 : : 110 111p_1/2 +3.15725040e+07 -5.84408329e-03 +1.00000000e+00 111 112p_1/2 +6.64119261e+07 -5.74018705e-03 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -1.80086350e+01 -1.80086350e+01 +1.90965436e-13 2 3p_3/2 -8.00511740e+00 -8.00511740e+00 +8.61869929e-13 3 4p_3/2 -4.50269857e+00 -4.50269857e+00 -5.29826103e-13 4 5p_3/2 -2.88154739e+00 -2.88154739e+00 +1.99500980e-09 5 6p_3/2 -2.00092124e+00 -2.00095940e+00 +1.90711728e-05 6 7p_3/2 -1.46277836e+00 -1.47002067e+00 +4.95106548e-03 7 8p_3/2 -1.01812901e+00 -1.12543844e+00 +1.05398663e-01 : : 110 111p_3/2 +2.69459088e+07 -5.84388074e-03 +1.00000000e+00 111 112p_3/2 +5.15068977e+07 -5.73998987e-03 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -4.5096466e+01; self-cons'cy = 2.3067e-01 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.6499641e+00; self-cons'cy = 5.9019e-01 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.3586527e+00; self-cons'cy = 6.8614e-01 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.3510007e+00; self-cons'cy = 6.8623e-01 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -5.1410252e+01; self-cons'cy = 6.5423e-02 [4.9352e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -6.4726910e+00; self-cons'cy = 1.6388e-01 [4.9352e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -5.4332909e+00; self-cons'cy = 2.3597e-01 [5.0318e+00 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -5.4177070e+00; self-cons'cy = 2.3569e-01 [5.3706e+00 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -4.9657222e+01; self-cons'cy = 1.7345e-02 [1.1586e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -5.8396629e+00; self-cons'cy = 5.1414e-02 [1.1586e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -4.6996989e+00; self-cons'cy = 7.2396e-02 [3.2855e-01 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -4.6865155e+00; self-cons'cy = 7.2365e-02 [3.3333e-01 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -4.9554475e+01; self-cons'cy = 1.0356e-03 [1.3212e-02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -5.7835541e+00; self-cons'cy = 4.8273e-03 [1.3212e-02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -4.6395643e+00; self-cons'cy = 6.4389e-03 [4.8360e-02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -4.6265144e+00; self-cons'cy = 6.4427e-03 [4.9475e-02 for sym-block kappa = -2] Iteration 5 for symmetries ... 1s_1/2:: en [a.u.] = -4.9565582e+01; self-cons'cy = 1.1206e-04 [2.3489e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -5.7927177e+00; self-cons'cy = 7.9159e-04 [2.3489e-03 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -4.6490663e+00; self-cons'cy = 1.0230e-03 [8.5856e-03 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -4.6360021e+00; self-cons'cy = 1.0243e-03 [8.7936e-03 for sym-block kappa = -2] Iteration 6 for symmetries ... 1s_1/2:: en [a.u.] = -4.9565928e+01; self-cons'cy = 3.4930e-06 [4.4391e-05 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -5.7928970e+00; self-cons'cy = 1.5469e-05 [4.4391e-05 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -4.6492599e+00; self-cons'cy = 2.0819e-05 [1.6725e-04 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -4.6361953e+00; self-cons'cy = 2.0828e-05 [1.7127e-04 for sym-block kappa = -2] Iteration 7 for symmetries ... 1s_1/2:: en [a.u.] = -4.9565925e+01; self-cons'cy = 3.5161e-08 [4.2240e-08 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -5.7928965e+00; self-cons'cy = 4.2240e-08 [4.2240e-08 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -4.6492592e+00; self-cons'cy = 7.0433e-08 [7.0433e-08 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -4.6361946e+00; self-cons'cy = 7.0121e-08 [7.0121e-08 for sym-block kappa = -2] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 10.1 a.u.; outermost orbital reaches 3.13 a.u., largest extent/box = 0.310 (2p_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 3 x 3 for the symmetry 0^+ ...> Compute CI matrix of dimension 2 x 2 for the symmetry 1^- ...> Compute CI matrix of dimension 2 x 2 for the symmetry 2^+ ...> Compute CI matrix of dimension 1 x 1 for the symmetry 0^- ...> Compute CI matrix of dimension 1 x 1 for the symmetry 1^+ ...> Compute CI matrix of dimension 1 x 1 for the symmetry 2^- ... ... done. ... done. ... done. ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 2 + -1.922963242566e+02 -5.232649509573e+03 -5.232649509573e+03 0.000000000e+00 0.000000000e+00 2 1 + -1.922880849759e+02 -5.232425307325e+03 -5.232425307325e+03 2.242022477e-01 2.242022477e-01 3 0 + -1.922844488699e+02 -5.232326363841e+03 -5.232326363841e+03 9.894348360e-02 3.231457313e-01 4 2 + -1.921248817580e+02 -5.227984321564e+03 -5.227984321564e+03 4.342042278e+00 4.665188009e+00 5 0 + -1.919615864374e+02 -5.223540829560e+03 -5.223540829560e+03 4.443492003e+00 9.108680012e+00 6 2 - -1.909647364673e+02 -5.196415160218e+03 -5.196415160218e+03 2.712566934e+01 3.623434935e+01 7 1 - -1.909569552360e+02 -5.196203422130e+03 -5.196203422130e+03 2.117380886e-01 3.644608744e+01 8 0 - -1.909529839411e+02 -5.196095357692e+03 -5.196095357692e+03 1.080644376e-01 3.655415188e+01 9 1 - -1.903905580729e+02 -5.180790970286e+03 -5.180790970286e+03 1.530438741e+01 5.185853929e+01 10 0 + -1.890866486891e+02 -5.145309788706e+03 -5.145309788706e+03 3.548118158e+01 8.733972087e+01 Multiplet computations for 1s^2 2s^1 2p^6 with 9 electrons ... and 1 CSF done. Multiplet computations for 1s^2 2s^2 2p^5 with 9 electrons ... and 2 CSF done. Multiplet computations for 1s^2 2s^0 2p^6 with 8 electrons ... and 1 CSF done. Multiplet computations for 1s^2 2s^1 2p^5 with 8 electrons ... and 4 CSF done. Multiplet computations for 1s^2 2s^2 2p^4 with 8 electrons ... and 5 CSF done. Multiplet computations for 1s^1 2s^2 2p^6 with 9 electrons ... and 1 CSF done. * Configuration 'blocks' (multiplets): for the decay cascade ------------------------------------------------------------------------------------------------------------------------------------------------------ No. Configurations No. CSF Range of total energies [eV] ------------------------------------------------------------------------------------------------------------------------------------------------------ 1 [He] 2s^1 2p^6 1 -5299.0 ... -5299.0 2 [Be] 2p^5 2 -5340.0 ... -5340.0 3 [He] 2s^0 2p^6 1 -5148.0 ... -5148.0 4 [He] 2s^1 2p^5 4 -5196.0 ... -5181.0 5 [Be] 2p^4 5 -5233.0 ... -5221.0 6 [Core] 1s^1 2s^2 2p^6 1 -4077.0 ... -4077.0 ------------------------------------------------------------------------------------------------------------------------------------------------------ * Steps that are defined for the current decay cascade due to the given approach: -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Step-No Process Initial: No CSF, configuration(s) Final: No CSF, configuration(s) Energies from ... to in [eV] -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 1 Auger 1, [Core] 1s^1 2s^2 2p^6 1, [He] 2s^0 2p^6 1071.0 ... 1071.0 2 Auger 1, [Core] 1s^1 2s^2 2p^6 4, [He] 2s^1 2p^5 1104.0 ... 1119.0 3 Auger 1, [Core] 1s^1 2s^2 2p^6 5, [Be] 2p^4 1144.0 ... 1156.0 -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- * Here, modify the individual steps explicitly in the code, if needed, ...... and just do it !! A total of 3 steps are still defined in the cascade. 1) Perform Auger amplitude computations for up to 1 decay lines (without selection rules): >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.9348e+01, kappa=-4 [mpt=570, r[mtp]=6.2976e+00, smallest eigenvalue=1.6144e-09]. >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=1.1675e-09) at r=1.0123e+01 a.u. >> Normalization with Coulomb functions: r = 6.297627237403781, iPhase = 0.387052541435394, cPhase = -0.5684391656385532 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.9348e+01, kappa=-3 [mpt=570, r[mtp]=6.2976e+00, smallest eigenvalue=1.6637e-09]. >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=1.1675e-09) at r=1.0123e+01 a.u. >> Normalization with Coulomb functions: r = 6.297627237403781, iPhase = 0.5916230831455704, cPhase = -0.41899549935441893 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.9348e+01, kappa=-2 [mpt=570, r[mtp]=6.2976e+00, smallest eigenvalue=1.7784e-09]. >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=1.1675e-09) at r=1.0123e+01 a.u. >> Normalization with Coulomb functions: r = 6.297627237403781, iPhase = 0.9626596430746914, cPhase = -0.19684527062880708 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.9348e+01, kappa=-1 [mpt=570, r[mtp]=6.2976e+00, smallest eigenvalue=1.2660e-10]. >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=1.1675e-09) at r=1.0123e+01 a.u. >> Normalization with Coulomb functions: r = 6.297627237403781, iPhase = -1.5598760974772001, cPhase = 0.2276682101515215 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.9348e+01, kappa=1 [mpt=570, r[mtp]=6.2976e+00, smallest eigenvalue=-3.5641e-10]. >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=1.1675e-09) at r=1.0123e+01 a.u. >> Normalization with Coulomb functions: r = 6.297627237403781, iPhase = 0.9671826322662482, cPhase = -0.1957416967730911 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.9348e+01, kappa=2 [mpt=570, r[mtp]=6.2976e+00, smallest eigenvalue=-1.3982e-09]. >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=1.1675e-09) at r=1.0123e+01 a.u. >> Normalization with Coulomb functions: r = 6.297627237403781, iPhase = 0.592855984949424, cPhase = -0.418477945636638 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.9348e+01, kappa=3 [mpt=570, r[mtp]=6.2976e+00, smallest eigenvalue=1.2492e-09]. >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=1.1675e-09) at r=1.0123e+01 a.u. >> Normalization with Coulomb functions: r = 6.297627237403781, iPhase = 0.38758230539076316, cPhase = -0.5681034461177246 >> Generate continum orbitals in DFS potential for Subshell[101f_5/2, 101p_1/2, 101f_7/2, 101p_3/2, 101d_5/2, 101d_3/2, 101s_1/2] and for the energy 39.347792550754605 Step 1:: A total of 1 Auger lines are calculated, giving now rise to a total of 1 Auger decay lines. 2) Perform Auger amplitude computations for up to 4 decay lines (without selection rules): >> No new continum orbitals are generated for Subshell[101f_5/2, 101p_1/2, 101f_7/2, 101p_3/2, 101d_5/2, 101d_3/2, 101s_1/2] and for the energy 40.98998182808317 Step 2:: A total of 4 Auger lines are calculated, giving now rise to a total of 5 Auger decay lines. 3) Perform Auger amplitude computations for up to 5 decay lines (without selection rules): >> No new continum orbitals are generated for Subshell[101f_5/2, 101p_1/2, 101f_7/2, 101p_3/2, 101d_5/2, 101d_3/2, 101s_1/2] and for the energy 42.34724456573012 Step 3:: A total of 5 Auger lines are calculated, giving now rise to a total of 10 Auger decay lines. 1.663169 seconds (4.14 M allocations: 128.426 MiB, 1.49% gc time, 76.85% compilation time) ┌ Warning: No similar level found ! └ @ JenaAtomicCalculator.Cascade ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-Cascade-inc-computations.jl:231 Fluorescence and Auger decay yields: + No_R, rate_R, omega_R ... number of fluorescence lines, total fluorescence rate and yield. + No_A, rate_A, omega_A ... number of Auger lines, total Auger rate and Auger yield. + Approach: JenaAtomicCalculator.Basics.SCA() ... all fluorescence rates and yields only in Babushkin gauge. ----------------------------------------------------------------------------------------------------------------------------------------------------- Level J^P Energy No_R Cou -- rate_R -- Bab Cou -- omega_R -- Bab No_A rate_A Cou -- omega_A -- Bab [eV] ----------------------------------------------------------------------------------------------------------------------------------------------------- 1 1/2 + -4.08408512e+03 0000 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0000 0.0000e+00 0.0000e+00 0.0000e+00 ----------------------------------------------------------------------------------------------------------------------------------------------------- testModule_DecayYield():: [OK] Test the module MultipolePolarizibility ... (Re-) Define the standard grid with 2338 grid points. >>> include Configuration: 2p_1/2^0 2p_3/2^1 >>> include Configuration: 2p_1/2^1 2p_3/2^0 >>> include Configuration: 3p_1/2^0 3p_3/2^1 >>> include Configuration: 3p_1/2^1 3p_3/2^0 >>> include Configuration: 4p_1/2^0 4p_3/2^1 >>> include Configuration: 4p_1/2^1 4p_3/2^0 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -1.25002080e-01 -1.25002080e-01 +9.50557135e-12 2 3p_1/2 -5.55562954e-02 -5.55562952e-02 -3.53144107e-09 3 4p_1/2 -3.12503385e-02 -3.12503380e-02 -1.59763353e-08 4 5p_1/2 -1.99957300e-02 -2.00001811e-02 +2.22601275e-04 5 6p_1/2 -1.35017459e-02 -1.38889967e-02 +2.86815390e-02 6 7p_1/2 -7.08220693e-03 -1.02041509e-02 +4.40815137e-01 7 8p_1/2 +1.33677013e-03 -7.81254713e-03 +6.84434599e+00 : : 334 335p_1/2 +1.58563823e+08 -4.45533572e-06 +1.00000000e+00 335 336p_1/2 +3.31255576e+08 -4.42885367e-06 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -1.25000416e-01 -1.25000416e-01 -6.21156613e-11 2 3p_3/2 -5.55558023e-02 -5.55558021e-02 -3.26755233e-09 3 4p_3/2 -3.12501305e-02 -3.12501300e-02 -1.58714996e-08 4 5p_3/2 -1.99956231e-02 -2.00000745e-02 +2.22621099e-04 5 6p_3/2 -1.35016688e-02 -1.38889351e-02 +2.86828446e-02 6 7p_3/2 -7.08210851e-03 -1.02041121e-02 +4.40829679e-01 7 8p_3/2 +1.33689666e-03 -7.81252113e-03 +6.84377340e+00 : : 334 335p_3/2 +1.35712848e+08 -4.45533572e-06 +1.00000000e+00 335 336p_3/2 +2.58052947e+08 -4.42885367e-06 +1.00000000e+00 ----------------------------------------------------------------------------- >> Radial box: box 80.0 a.u.; outermost orbital reaches 66.77 a.u., largest extent/box = 0.834 (4p_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 3 x 3 for the symmetry 1/2^- ...> Compute CI matrix of dimension 3 x 3 for the symmetry 3/2^- ... ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 1/2 - -1.250020801892e-01 -3.401479857331e+00 -3.401479857331e+00 0.000000000e+00 0.000000000e+00 2 3/2 - -1.250004160290e-01 -3.401434573225e+00 -3.401434573225e+00 4.528410598e-05 4.528410598e-05 3 1/2 - -5.555629517642e-02 -1.511763793887e+00 -1.511763793887e+00 1.889670779e+00 1.889716063e+00 4 3/2 - -5.555580209137e-02 -1.511750376359e+00 -1.511750376359e+00 1.341752777e-05 1.889729481e+00 5 1/2 - -3.125033720053e-02 -8.503649888187e-01 -8.503649888187e-01 6.613853875e-01 2.551114869e+00 6 3/2 - -3.125012918037e-02 -8.503593283020e-01 -8.503593283020e-01 5.660516642e-06 2.551120529e+00 (Re-) Define the standard grid with 2338 grid points. >>> include Configuration: 1s_1/2^1 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -5.00006657e-01 -5.00006657e-01 +2.44401243e-12 2 2s_1/2 -1.25002080e-01 -1.25002080e-01 +1.17132797e-10 3 3s_1/2 -5.55562953e-02 -5.55562952e-02 -1.75598796e-09 4 4s_1/2 -3.12503378e-02 -3.12503380e-02 +6.02614350e-09 5 5s_1/2 -1.99944723e-02 -2.00001811e-02 +2.85515848e-04 6 6s_1/2 -1.34457519e-02 -1.38889967e-02 +3.29654164e-02 7 7s_1/2 -6.83006357e-03 -1.02041509e-02 +4.94005266e-01 : : 335 335s_1/2 +1.88107467e+08 -4.45533572e-06 +1.00000000e+00 336 336s_1/2 +3.95059278e+08 -4.42885367e-06 +1.00000000e+00 ----------------------------------------------------------------------------- >> Radial box: box 80.0 a.u.; outermost orbital reaches 8.95 a.u., largest extent/box = 0.112 (1s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^+ ... ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 1/2 + -5.000066565965e-01 -1.360587414522e+01 -1.360587414522e+01 0.000000000e+00 0.000000000e+00 MultipolePolarizibility.computeOutcomes(): The computation of multipole polarizibilities starts now ... ------------------------------------------------------------------------------------------------------- >>> Extended subshells from two basis = Subshell[1s_1/2, 2p_1/2, 2p_3/2, 3p_1/2, 3p_3/2, 4p_1/2, 4p_3/2] >>> Extended subshells from two basis = Subshell[1s_1/2, 2p_1/2, 2p_3/2, 3p_1/2, 3p_3/2, 4p_1/2, 4p_3/2] >>> Extended subshells from two basis = Subshell[1s_1/2, 2p_1/2, 2p_3/2, 3p_1/2, 3p_3/2, 4p_1/2, 4p_3/2] >>> Extended subshells from two basis = Subshell[1s_1/2, 2p_1/2, 2p_3/2, 3p_1/2, 3p_3/2, 4p_1/2, 4p_3/2] >>> Extended subshells from two basis = Subshell[1s_1/2, 2p_1/2, 2p_3/2, 3p_1/2, 3p_3/2, 4p_1/2, 4p_3/2] >>> Extended subshells from two basis = Subshell[1s_1/2, 2p_1/2, 2p_3/2, 3p_1/2, 3p_3/2, 4p_1/2, 4p_3/2] Individual perturber contributions to alpha_0/alpha_2 of level 1 (1/2 +), Coulomb and Babushkin gauge: ------------------------------------------------------------------------------------------------------------------------------------------ Perturber J'^P' Energy Delta E d-alpha_0 [Coul] d-alpha_0 [Bab] d-alpha_2 [Coul] d-alpha_2 [Bab] [eV] [a.u.] [a.u.] [a.u.] [a.u.] [a.u.] ------------------------------------------------------------------------------------------------------------------------------------------ 1 1/2 - -3.40147986e+00 -3.750046e-01 4.932459e-01 4.932459e-01 -0.000000e+00 -0.000000e+00 2 3/2 - -3.40143457e+00 -3.750062e-01 4.932428e-01 4.932428e-01 0.000000e+00 0.000000e+00 4 3/2 - -1.51175038e+00 -4.444509e-01 6.673929e-02 6.673929e-02 0.000000e+00 0.000000e+00 3 1/2 - -1.51176379e+00 -4.444504e-01 6.673704e-02 6.673704e-02 -0.000000e+00 -0.000000e+00 6 3/2 - -8.50359328e-01 -4.687565e-01 2.198944e-02 2.198944e-02 0.000000e+00 0.000000e+00 5 1/2 - -8.50364989e-01 -4.687563e-01 2.198843e-02 2.198843e-02 -0.000000e+00 -0.000000e+00 ------------------------------------------------------------------------------------------------------------------------------------------ Static electric-dipole scalar/tensor polarizibilities (Coulomb and Babushkin gauge, not calibrated onto a common scale -- see module docstring): --------------------------------------------------------------------------------------------------------------------------------------------- Level J^P Energy alpha_0 [Coul] alpha_0 [Bab] alpha_2 [Coul] alpha_2 [Bab] alpha_0 [Bab] [eV] [a.u.] [a.u.] [a.u.] [a.u.] [MHz/(kV/cm)^2] --------------------------------------------------------------------------------------------------------------------------------------------- 1 1/2 + -1.36058741e+01 1.163943e+00 1.163943e+00 0.000000e+00 0.000000e+00 1.448132e-04 --------------------------------------------------------------------------------------------------------------------------------------------- MultipolePolarizibility: the J = 1/2 tensor-polarizability zero, the bound on alpha0, and the approved results table; the Coulomb gauge is deliberately not asserted. testModule_MultipolePolarizibility():: [OK] Test the module ReducedDensityMatrix ... (Re-) Define the standard grid with 2310 grid points. >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^2 2p_3/2^4 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -5.00667217e+01 -5.00667420e+01 +4.04942120e-07 2 2s_1/2 -1.25208571e+01 -1.25208597e+01 +2.03355228e-07 3 3s_1/2 -5.56296960e+00 -5.56297036e+00 +1.35654140e-07 4 4s_1/2 -3.12838775e+00 -3.12838807e+00 +1.01757421e-07 5 5s_1/2 -2.00181431e+00 -2.00181447e+00 +8.14106363e-08 6 6s_1/2 -1.38996959e+00 -1.38996969e+00 +6.78336827e-08 7 7s_1/2 -1.02110255e+00 -1.02110261e+00 +5.81552083e-08 : : 331 331s_1/2 +7.52841980e+07 -4.56374108e-04 +1.00000000e+00 332 332s_1/2 +1.58751839e+08 -4.53628986e-04 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -1.25208597e+01 -1.25208597e+01 +2.03890767e-10 2 3p_1/2 -5.56297036e+00 -5.56297036e+00 +1.60778394e-10 3 4p_1/2 -3.12838807e+00 -3.12838807e+00 +1.28141888e-10 4 5p_1/2 -2.00181447e+00 -2.00181447e+00 +1.01417236e-10 5 6p_1/2 -1.38996969e+00 -1.38996969e+00 +5.58230234e-10 6 7p_1/2 -1.02110261e+00 -1.02110261e+00 +8.39263832e-11 7 8p_1/2 -7.81722173e-01 -7.81722173e-01 +7.07943450e-11 : : 330 331p_1/2 +6.34436031e+07 -4.56374108e-04 +1.00000000e+00 331 332p_1/2 +1.33128603e+08 -4.53628986e-04 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -1.25041630e+01 -1.25041630e+01 -1.45712208e-12 2 3p_3/2 -5.55802266e+00 -5.55802266e+00 +7.28693250e-14 3 4p_3/2 -3.12630099e+00 -3.12630099e+00 -6.15642141e-13 4 5p_3/2 -2.00074602e+00 -2.00074602e+00 -2.20962983e-12 5 6p_3/2 -1.38935143e+00 -1.38935143e+00 -1.65028987e-12 6 7p_3/2 -1.02071331e+00 -1.02071331e+00 -5.18177088e-12 7 8p_3/2 -7.81461386e-01 -7.81461386e-01 -9.59058462e-12 : : 330 331p_3/2 +5.41816413e+07 -4.56370431e-04 +1.00000000e+00 331 332p_3/2 +1.03317139e+08 -4.53625341e-04 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -2.2997197e+01; self-cons'cy = 3.7049e-01 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = 6.5273340e-04; self-cons'cy = 1.0001e+00 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = 6.2866761e-03; self-cons'cy = 1.0010e+00 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = 6.2866804e-03; self-cons'cy = 1.0010e+00 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -4.0994101e+01; self-cons'cy = 2.8124e-01 [2.8436e+01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -8.5262650e+00; self-cons'cy = 1.0002e+00 [2.8436e+01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -8.0590192e+00; self-cons'cy = 1.0016e+00 [9.3862e+00 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -8.0487234e+00; self-cons'cy = 1.0016e+00 [9.3500e+00 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -3.3139778e+01; self-cons'cy = 1.0595e-01 [2.3237e+00 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.8449801e+00; self-cons'cy = 3.7840e-01 [2.3237e+00 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.0057058e+00; self-cons'cy = 4.5670e-01 [3.2814e+00 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.0005023e+00; self-cons'cy = 4.5688e-01 [3.2919e+00 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -3.3398666e+01; self-cons'cy = 3.8908e-03 [8.4970e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.2573706e+00; self-cons'cy = 5.0898e-02 [8.4970e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.4098220e+00; self-cons'cy = 6.2990e-02 [3.4346e+00 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.4046661e+00; self-cons'cy = 6.3100e-02 [3.4856e+00 for sym-block kappa = -2] Iteration 5 for symmetries ... 1s_1/2:: en [a.u.] = -2.9646541e+01; self-cons'cy = 5.9515e-02 [4.0868e+00 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -9.3787455e-01; self-cons'cy = 6.3895e-01 [4.0868e+00 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.4032190e-01; self-cons'cy = 9.2095e-01 [3.9213e+00 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.3762362e-01; self-cons'cy = 9.2230e-01 [3.9304e+00 for sym-block kappa = -2] Iteration 6 for symmetries ... 1s_1/2:: en [a.u.] = -3.0057590e+01; self-cons'cy = 6.8848e-03 [8.2947e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.2503497e+00; self-cons'cy = 1.4280e-01 [8.2947e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -4.2109344e-01; self-cons'cy = 5.0011e-01 [5.0011e-01 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -4.1755739e-01; self-cons'cy = 5.0422e-01 [5.0422e-01 for sym-block kappa = -2] Iteration 7 for symmetries ... 1s_1/2:: en [a.u.] = -3.0369810e+01; self-cons'cy = 5.1669e-03 [7.0678e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.2897148e+00; self-cons'cy = 1.5498e-02 [7.0678e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -4.6515809e-01; self-cons'cy = 4.9720e-02 [4.9720e-02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -4.6125714e-01; self-cons'cy = 4.9726e-02 [4.9726e-02 for sym-block kappa = -2] Iteration 8 for symmetries ... 1s_1/2:: en [a.u.] = -3.0276323e+01; self-cons'cy = 1.5415e-03 [1.2356e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.2714473e+00; self-cons'cy = 7.1325e-03 [1.2356e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -4.4586338e-01; self-cons'cy = 2.1179e-02 [2.1179e-02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -4.4207904e-01; self-cons'cy = 2.1230e-02 [2.1230e-02 for sym-block kappa = -2] Iteration 9 for symmetries ... 1s_1/2:: en [a.u.] = -3.0273852e+01; self-cons'cy = 4.0808e-05 [3.7535e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.2703862e+00; self-cons'cy = 4.1746e-04 [3.7535e-03 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -4.4485333e-01; self-cons'cy = 1.1340e-03 [1.1340e-03 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -4.4107184e-01; self-cons'cy = 1.1405e-03 [1.1405e-03 for sym-block kappa = -2] Iteration 10 for symmetries ... 1s_1/2:: en [a.u.] = -3.0274261e+01; self-cons'cy = 6.7583e-06 [7.0017e-05 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.2705238e+00; self-cons'cy = 5.4181e-05 [7.0017e-05 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -4.4498665e-01; self-cons'cy = 1.4983e-04 [1.4983e-04 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -4.4120469e-01; self-cons'cy = 1.5057e-04 [1.5057e-04 for sym-block kappa = -2] Iteration 11 for symmetries ... 1s_1/2:: en [a.u.] = -3.0274296e+01; self-cons'cy = 5.8143e-07 [1.1067e-05 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.2705349e+00; self-cons'cy = 4.3424e-06 [1.1067e-05 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -4.4499777e-01; self-cons'cy = 1.2498e-05 [1.2498e-05 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -4.4121576e-01; self-cons'cy = 1.2553e-05 [1.2553e-05 for sym-block kappa = -2] Iteration 12 for symmetries ... 1s_1/2:: en [a.u.] = -3.0274297e+01; self-cons'cy = 1.6899e-08 [1.4058e-06 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.2705352e+00; self-cons'cy = 1.2927e-07 [1.4058e-06 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -4.4499810e-01; self-cons'cy = 3.6551e-07 [8.7578e-07 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -4.4121609e-01; self-cons'cy = 3.6718e-07 [8.7675e-07 for sym-block kappa = -2] Iteration 13 for symmetries ... 1s_1/2:: en [a.u.] = -3.0274295e+01; self-cons'cy = 3.9888e-08 [6.8074e-07 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.2705346e+00; self-cons'cy = 2.5261e-07 [6.8074e-07 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -4.4499743e-01; self-cons'cy = 7.4263e-07 [1.2301e-06 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -4.4121543e-01; self-cons'cy = 7.4527e-07 [1.2314e-06 for sym-block kappa = -2] Iteration 14 for symmetries ... 1s_1/2:: en [a.u.] = -3.0274295e+01; self-cons'cy = 2.6885e-09 [5.5711e-08 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.2705346e+00; self-cons'cy = 2.3496e-08 [5.5711e-08 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -4.4499749e-01; self-cons'cy = 6.6687e-08 [6.6687e-08 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -4.4121549e-01; self-cons'cy = 6.7016e-08 [6.7016e-08 for sym-block kappa = -2] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 40.1 a.u.; outermost orbital reaches 6.96 a.u., largest extent/box = 0.174 (2p_3/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 0^+ ... ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 0 + -1.286722592449e+02 -3.501350516379e+03 -3.501350516379e+03 0.000000000e+00 0.000000000e+00 ReducedDensityMatrix.computeOutcomes(): The computation of the reduced density matrices starts now ... ------------------------------------------------------------------------------------------------------ Results for the natural occupation number, natural orbitals and kp RDM are printed in turn for the following levels: ------------------------------------------- Level J^P Energy [eV] ------------------------------------------- 1 0 + -3.50135052e+03 ------------------------------------------- ============================= Level: 1 with symmetry 0 + ============================= 1-particle RDM: ------------------------------------------------------------------------------------------------------------------------ Orb | Orb 1s_1/2 2s_1/2 2p_1/2 2p_3/2 ------------------------------------------------------------------------------------------------------------------------ 1s_1/2 2.000e+00 0.000e+00 0.000e+00 0.000e+00 2s_1/2 0.000e+00 2.000e+00 0.000e+00 0.000e+00 2p_1/2 0.000e+00 0.000e+00 2.000e+00 0.000e+00 2p_3/2 0.000e+00 0.000e+00 0.000e+00 4.000e+00 ------------------------------------------------------------------------------------------------------------------------ Natural occupation numbers: ------------------------------------------------------------------------------------------------------------------------ NO 1s_1/2 2s_1/2 2p_1/2 2p_3/2 ------------------------------------------------------------------------------------------------------------------------ 2.000e+00 2.000e+00 2.000e+00 4.000e+00 ------------------------------------------------------------------------------------------------------------------------ Natural orbital expansion: ------------------------------------------------------------------------------------------------------------------------ Orbitals: 1s_1/2 2s_1/2 2p_1/2 2p_3/2 ------------------------------------------------------------------------------------------------------------------------ 1s_1/2 1.000e+00 0.000e+00 0.000e+00 0.000e+00 2s_1/2 -0.000e+00 1.000e+00 0.000e+00 0.000e+00 2p_1/2 0.000e+00 0.000e+00 1.000e+00 0.000e+00 2p_3/2 0.000e+00 0.000e+00 0.000e+00 1.000e+00 ------------------------------------------------------------------------------------------------------------------------ Natural orbitals are calculated for the following subshells and are available by outcome.naturalOrbitals: ------------------------------------------------------------------------------------------------------------------------ NO: 1s_1/2 2s_1/2 2p_1/2 2p_3/2 ------------------------------------------------------------------------------------------------------------------------ (Re-) Define the standard grid with 2310 grid points. >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^2 2p_3/2^4 >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^1 2p_3/2^4 3p_1/2^0 3p_3/2^1 >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^2 2p_3/2^3 3p_1/2^0 3p_3/2^1 >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^1 2p_3/2^4 3p_1/2^1 3p_3/2^0 >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^2 2p_3/2^3 3p_1/2^1 3p_3/2^0 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -5.00667217e+01 -5.00667420e+01 +4.04942120e-07 2 2s_1/2 -1.25208571e+01 -1.25208597e+01 +2.03355228e-07 3 3s_1/2 -5.56296960e+00 -5.56297036e+00 +1.35654140e-07 4 4s_1/2 -3.12838775e+00 -3.12838807e+00 +1.01757421e-07 5 5s_1/2 -2.00181431e+00 -2.00181447e+00 +8.14106363e-08 6 6s_1/2 -1.38996959e+00 -1.38996969e+00 +6.78336827e-08 7 7s_1/2 -1.02110255e+00 -1.02110261e+00 +5.81552083e-08 : : 331 331s_1/2 +7.52841980e+07 -4.56374108e-04 +1.00000000e+00 332 332s_1/2 +1.58751839e+08 -4.53628986e-04 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -1.25208597e+01 -1.25208597e+01 +2.03890767e-10 2 3p_1/2 -5.56297036e+00 -5.56297036e+00 +1.60778394e-10 3 4p_1/2 -3.12838807e+00 -3.12838807e+00 +1.28141888e-10 4 5p_1/2 -2.00181447e+00 -2.00181447e+00 +1.01417236e-10 5 6p_1/2 -1.38996969e+00 -1.38996969e+00 +5.58230234e-10 6 7p_1/2 -1.02110261e+00 -1.02110261e+00 +8.39263832e-11 7 8p_1/2 -7.81722173e-01 -7.81722173e-01 +7.07943450e-11 : : 330 331p_1/2 +6.34436031e+07 -4.56374108e-04 +1.00000000e+00 331 332p_1/2 +1.33128603e+08 -4.53628986e-04 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -1.25041630e+01 -1.25041630e+01 -1.45712208e-12 2 3p_3/2 -5.55802266e+00 -5.55802266e+00 +7.28693250e-14 3 4p_3/2 -3.12630099e+00 -3.12630099e+00 -6.15642141e-13 4 5p_3/2 -2.00074602e+00 -2.00074602e+00 -2.20962983e-12 5 6p_3/2 -1.38935143e+00 -1.38935143e+00 -1.65028987e-12 6 7p_3/2 -1.02071331e+00 -1.02071331e+00 -5.18177088e-12 7 8p_3/2 -7.81461386e-01 -7.81461386e-01 -9.59058462e-12 : : 330 331p_3/2 +5.41816413e+07 -4.56370431e-04 +1.00000000e+00 331 332p_3/2 +1.03317139e+08 -4.53625341e-04 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -2.4283285e+01; self-cons'cy = 3.4678e-01 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.4852526e-01; self-cons'cy = 9.7655e-01 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = 6.2767118e-03; self-cons'cy = 1.0010e+00 [1.0000e+02 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = 1.8490340e-02; self-cons'cy = 1.0067e+00 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = 6.2767179e-03; self-cons'cy = 1.0010e+00 [1.0000e+02 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = 1.8490398e-02; self-cons'cy = 1.0067e+00 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -3.9710743e+01; self-cons'cy = 2.4108e-01 [5.7819e+00 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -7.5954728e+00; self-cons'cy = 9.6164e-01 [5.7819e+00 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -7.0650065e+00; self-cons'cy = 1.0018e+00 [6.4892e+00 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -2.5787678e+00; self-cons'cy = 1.0144e+00 [6.4892e+00 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -7.0553234e+00; self-cons'cy = 1.0018e+00 [6.5059e+00 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -2.5762065e+00; self-cons'cy = 1.0145e+00 [6.5059e+00 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -3.3217559e+01; self-cons'cy = 8.9035e-02 [6.3220e+01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.7078260e+00; self-cons'cy = 3.4394e-01 [6.3220e+01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -2.8836783e+00; self-cons'cy = 4.2029e-01 [6.3328e+00 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -7.5780186e-01; self-cons'cy = 5.4576e-01 [6.3328e+00 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -2.8781581e+00; self-cons'cy = 4.2051e-01 [6.2936e+00 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -7.5689528e-01; self-cons'cy = 5.4583e-01 [6.2936e+00 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -3.3567219e+01; self-cons'cy = 5.2356e-03 [1.9913e+01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.1544547e+00; self-cons'cy = 5.6807e-02 [1.9913e+01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.3261114e+00; self-cons'cy = 7.1248e-02 [1.2837e+00 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -1.0105066e+00; self-cons'cy = 1.4291e-01 [1.2837e+00 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.3205786e+00; self-cons'cy = 7.1373e-02 [1.2783e+00 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -1.0093950e+00; self-cons'cy = 1.4295e-01 [1.2783e+00 for sym-block kappa = -2] Iteration 5 for symmetries ... 1s_1/2:: en [a.u.] = -3.0409336e+01; self-cons'cy = 4.9360e-02 [3.2920e+00 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.4778317e+00; self-cons'cy = 4.7523e-01 [3.2920e+00 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -6.4208050e-01; self-cons'cy = 6.7639e-01 [4.2043e+00 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = 4.4442644e-03; self-cons'cy = 1.0088e+00 [4.2043e+00 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -6.3822239e-01; self-cons'cy = 6.7757e-01 [4.2167e+00 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = 4.4591600e-03; self-cons'cy = 1.0089e+00 [4.2167e+00 for sym-block kappa = -2] Iteration 6 for symmetries ... 1s_1/2:: en [a.u.] = -3.0144908e+01; self-cons'cy = 4.3668e-03 [7.9071e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.4535923e+00; self-cons'cy = 8.2688e-03 [7.9071e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -6.1431152e-01; self-cons'cy = 2.2102e-02 [2.5927e+01 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -4.1141672e-03; self-cons'cy = 2.5927e+01 [2.5927e+01 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -6.1075806e-01; self-cons'cy = 2.1989e-02 [2.1904e+01 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -4.0697774e-03; self-cons'cy = 2.1904e+01 [2.1904e+01 for sym-block kappa = -2] Iteration 7 for symmetries ... 1s_1/2:: en [a.u.] = -3.1417928e+01; self-cons'cy = 2.0678e-02 [1.0600e+00 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.9962912e+00; self-cons'cy = 1.5731e-01 [1.0600e+00 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.1712949e+00; self-cons'cy = 3.1193e-01 [9.0937e+00 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -4.6415593e-02; self-cons'cy = 8.3716e-01 [9.0937e+00 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.1664243e+00; self-cons'cy = 3.1267e-01 [8.8689e+00 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -4.6317499e-02; self-cons'cy = 8.3846e-01 [8.8689e+00 for sym-block kappa = -2] Iteration 8 for symmetries ... 1s_1/2:: en [a.u.] = -3.0800422e+01; self-cons'cy = 9.9248e-03 [5.4164e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.7503532e+00; self-cons'cy = 6.5642e-02 [5.4164e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -9.1273281e-01; self-cons'cy = 1.2407e-01 [9.9053e-01 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -3.7576095e-02; self-cons'cy = 1.0524e-01 [9.9053e-01 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -9.0852581e-01; self-cons'cy = 1.2429e-01 [9.9539e-01 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -3.7499217e-02; self-cons'cy = 1.0521e-01 [9.9539e-01 for sym-block kappa = -2] Iteration 9 for symmetries ... 1s_1/2:: en [a.u.] = -3.0983298e+01; self-cons'cy = 2.9599e-03 [8.1363e-02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.8162575e+00; self-cons'cy = 1.8478e-02 [8.1363e-02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -9.8176967e-01; self-cons'cy = 3.6441e-02 [1.0425e+00 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -3.7505294e-02; self-cons'cy = 9.4300e-04 [1.0425e+00 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -9.7735808e-01; self-cons'cy = 3.6499e-02 [1.0201e+00 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -3.7427112e-02; self-cons'cy = 9.6234e-04 [1.0201e+00 for sym-block kappa = -2] Iteration 10 for symmetries ... 1s_1/2:: en [a.u.] = -3.0904616e+01; self-cons'cy = 1.2714e-03 [1.0131e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.7793424e+00; self-cons'cy = 1.0267e-02 [1.0131e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -9.4386595e-01; self-cons'cy = 1.9684e-02 [4.3126e-01 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -3.4602315e-02; self-cons'cy = 4.0259e-02 [4.3126e-01 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -9.3953738e-01; self-cons'cy = 1.9730e-02 [4.2848e-01 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -3.4528810e-02; self-cons'cy = 4.0279e-02 [4.2848e-01 for sym-block kappa = -2] Iteration 11 for symmetries ... 1s_1/2:: en [a.u.] = -3.0899516e+01; self-cons'cy = 8.2510e-05 [8.0592e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.7788322e+00; self-cons'cy = 1.4339e-04 [8.0592e-03 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -9.4319363e-01; self-cons'cy = 3.5628e-04 [1.7051e-02 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -3.4726493e-02; self-cons'cy = 1.7911e-03 [1.7051e-02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -9.3887063e-01; self-cons'cy = 3.5495e-04 [1.6959e-02 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -3.4652797e-02; self-cons'cy = 1.7922e-03 [1.6959e-02 for sym-block kappa = -2] Iteration 12 for symmetries ... 1s_1/2:: en [a.u.] = -3.0902149e+01; self-cons'cy = 4.2605e-05 [9.0740e-04 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.7797624e+00; self-cons'cy = 2.6139e-04 [9.0740e-04 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -9.4416877e-01; self-cons'cy = 5.1667e-04 [1.2510e-03 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -3.4753952e-02; self-cons'cy = 3.9521e-04 [1.2510e-03 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -9.3984292e-01; self-cons'cy = 5.1753e-04 [1.2430e-03 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -3.4680211e-02; self-cons'cy = 3.9540e-04 [1.2430e-03 for sym-block kappa = -2] Iteration 13 for symmetries ... 1s_1/2:: en [a.u.] = -3.0901804e+01; self-cons'cy = 5.5924e-06 [4.1339e-05 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.7796159e+00; self-cons'cy = 4.1161e-05 [4.1339e-05 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -9.4401719e-01; self-cons'cy = 8.0278e-05 [8.0278e-05 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -3.4750850e-02; self-cons'cy = 4.4638e-05 [8.0278e-05 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -9.3969173e-01; self-cons'cy = 8.0441e-05 [8.0441e-05 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -3.4677117e-02; self-cons'cy = 4.4609e-05 [8.0441e-05 for sym-block kappa = -2] Iteration 14 for symmetries ... 1s_1/2:: en [a.u.] = -3.0901758e+01; self-cons'cy = 7.3853e-07 [4.1891e-05 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.7796046e+00; self-cons'cy = 3.1761e-06 [4.1891e-05 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -9.4400499e-01; self-cons'cy = 6.4625e-06 [6.4664e-05 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -3.4751822e-02; self-cons'cy = 1.3993e-05 [6.4664e-05 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -9.3967958e-01; self-cons'cy = 6.4650e-06 [6.4257e-05 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -3.4678089e-02; self-cons'cy = 1.4012e-05 [6.4257e-05 for sym-block kappa = -2] Iteration 15 for symmetries ... 1s_1/2:: en [a.u.] = -3.0901781e+01; self-cons'cy = 3.7799e-07 [9.2292e-06 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.7796121e+00; self-cons'cy = 2.1279e-06 [9.2292e-06 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -9.4401298e-01; self-cons'cy = 4.2297e-06 [1.8967e-05 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -3.4751678e-02; self-cons'cy = 2.0763e-06 [1.8967e-05 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -9.3968754e-01; self-cons'cy = 4.2352e-06 [1.8861e-05 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -3.4677945e-02; self-cons'cy = 2.0819e-06 [1.8861e-05 for sym-block kappa = -2] Iteration 16 for symmetries ... 1s_1/2:: en [a.u.] = -3.0901781e+01; self-cons'cy = 1.1443e-08 [8.3075e-08 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.7796119e+00; self-cons'cy = 7.2662e-08 [8.3075e-08 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -9.4401271e-01; self-cons'cy = 1.4322e-07 [2.5608e-07 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -3.4751676e-02; self-cons'cy = 3.0528e-08 [2.5608e-07 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -9.3968727e-01; self-cons'cy = 1.4346e-07 [2.5478e-07 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -3.4677943e-02; self-cons'cy = 3.0490e-08 [2.5478e-07 for sym-block kappa = -2] >>> Sign changed for orbital 3p_3/2 >>> Sign changed for orbital 3p_1/2 >>> Sign changed for orbital 2s_1/2 >> Radial box: box 40.1 a.u.; outermost orbital reaches 30.56 a.u., largest extent/box = 0.762 (3p_3/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 4 x 4 for the symmetry 1^+ ...> Compute CI matrix of dimension 3 x 3 for the symmetry 0^+ ...> Compute CI matrix of dimension 3 x 3 for the symmetry 2^+ ...> Compute CI matrix of dimension 1 x 1 for the symmetry 3^+ ... ... done. ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 0 + -1.287083553287e+02 -3.502332740848e+03 -3.502332740848e+03 0.000000000e+00 0.000000000e+00 2 1 + -1.280624790480e+02 -3.484757552052e+03 -3.484757552052e+03 1.757518880e+01 1.757518880e+01 3 3 + -1.280578021234e+02 -3.484630286453e+03 -3.484630286453e+03 1.272655995e-01 1.770245440e+01 4 2 + -1.280569121666e+02 -3.484606069494e+03 -3.484606069494e+03 2.421695831e-02 1.772667135e+01 5 1 + -1.280555900141e+02 -3.484570091893e+03 -3.484570091893e+03 3.597760173e-02 1.776264896e+01 6 2 + -1.280545267900e+02 -3.484541160091e+03 -3.484541160091e+03 2.893180200e-02 1.779158076e+01 7 1 + -1.280524921546e+02 -3.484485794843e+03 -3.484485794843e+03 5.536524796e-02 1.784694601e+01 8 2 + -1.280518846668e+02 -3.484469264258e+03 -3.484469264258e+03 1.653058479e-02 1.786347659e+01 9 1 + -1.280511906732e+02 -3.484450379728e+03 -3.484450379728e+03 1.888452970e-02 1.788236112e+01 10 0 + -1.280302641531e+02 -3.483880940113e+03 -3.483880940113e+03 5.694396149e-01 1.845180073e+01 11 0 + -1.279231229779e+02 -3.480965480235e+03 -3.480965480235e+03 2.915459878e+00 2.136726061e+01 ReducedDensityMatrix.computeOutcomes(): The computation of the reduced density matrices starts now ... ------------------------------------------------------------------------------------------------------ Results for the natural occupation number, natural orbitals and kp RDM are printed in turn for the following levels: ------------------------------------------- Level J^P Energy [eV] ------------------------------------------- 1 0 + -3.50233274e+03 ------------------------------------------- ============================= Level: 1 with symmetry 0 + ============================= 1-particle RDM: ------------------------------------------------------------------------------------------------------------------------ Orb | Orb 1s_1/2 2s_1/2 2p_1/2 2p_3/2 3p_1/2 3p_3/2 ------------------------------------------------------------------------------------------------------------------------ 1s_1/2 2.000e+00 0.000e+00 0.000e+00 0.000e+00 0.000e+00 0.000e+00 2s_1/2 0.000e+00 2.000e+00 0.000e+00 0.000e+00 0.000e+00 0.000e+00 2p_1/2 0.000e+00 0.000e+00 1.857e+00 0.000e+00 4.913e-01 0.000e+00 2p_3/2 0.000e+00 0.000e+00 0.000e+00 3.985e+00 0.000e+00 -2.252e-01 3p_1/2 0.000e+00 0.000e+00 4.913e-01 0.000e+00 1.434e-01 0.000e+00 3p_3/2 0.000e+00 0.000e+00 0.000e+00 -2.252e-01 0.000e+00 1.506e-02 ------------------------------------------------------------------------------------------------------------------------ Natural occupation numbers: ------------------------------------------------------------------------------------------------------------------------ NO 1s_1/2 2s_1/2 2p_1/2 2p_3/2 3p_1/2 3p_3/2 ------------------------------------------------------------------------------------------------------------------------ 2.000e+00 2.000e+00 1.987e+00 3.998e+00 1.252e-02 2.332e-03 ------------------------------------------------------------------------------------------------------------------------ Natural orbital expansion: ------------------------------------------------------------------------------------------------------------------------ Orbitals: 1s_1/2 2s_1/2 2p_1/2 2p_3/2 3p_1/2 3p_3/2 ------------------------------------------------------------------------------------------------------------------------ 1s_1/2 1.000e+00 0.000e+00 0.000e+00 0.000e+00 0.000e+00 0.000e+00 2s_1/2 -0.000e+00 1.000e+00 0.000e+00 0.000e+00 0.000e+00 0.000e+00 2p_1/2 0.000e+00 0.000e+00 9.663e-01 0.000e+00 2.574e-01 0.000e+00 2p_3/2 0.000e+00 0.000e+00 0.000e+00 9.984e-01 0.000e+00 -5.645e-02 3p_1/2 0.000e+00 0.000e+00 -2.574e-01 0.000e+00 9.663e-01 0.000e+00 3p_3/2 0.000e+00 0.000e+00 0.000e+00 5.645e-02 0.000e+00 9.984e-01 ------------------------------------------------------------------------------------------------------------------------ Natural orbitals are calculated for the following subshells and are available by outcome.naturalOrbitals: ------------------------------------------------------------------------------------------------------------------------ NO: 1s_1/2 2s_1/2 2p_1/2 2p_3/2 3p_1/2 3p_3/2 ------------------------------------------------------------------------------------------------------------------------ ReducedDensityMatrix: algebraic invariants of rho^(1p) -- trace = N, symmetry, 0 <= occupation <= 2j+1 -- plus the exact closed-shell limit and a guard that the off-diagonal correlation block does not vanish. No comparison against approved data. testModule_ReducedDensityMatrix():: [OK] Test the module StarkShift ... StarkShift: for hydrogen 2p the tensor term is traceless in M, the sublevels are degenerate in M -> -M, J = 1/2 leaves alpha_2 exactly zero, and doubling the field multiplies every shift by exactly four. No approved data is used. testModule_StarkShift():: [OK] Test the module CrystalField ... CrystalField: Kramers degeneracy for the odd electron count of H(3d) in a lattice of no symmetry at all, where nothing else can force it; the centre of gravity held fixed by the tracelessness of every k >= 1 term; both of those again over the J-mixed basis, where the off-diagonal blocks are shown to contribute; the spectrum unmoved by three rigid rotations of the lattice; the k = 2 sum of a perfect octahedron vanishing while A_44/A_40 = sqrt(5/14); fitScaleField as the exact inverse of a proportionality; and an empty lattice moving nothing at all. NOTE what none of this can reach: every check here is a structural invariant, so an overall CONSTANT on the crystal-field strength -- for instance the sqrt(2J+1) of the Wigner-Eckart factor, which for one parent level is exactly that -- passes unseen. Fixing the absolute scale needs a comparison, and that is item 67. No approved data is used. testModule_CrystalField():: [OK] Test the module Statistical ... Test.perform: `Test the module Statistical` ... has been successful. Test the module WeakInteractionEnhancement ... Test.perform: `Test the module WeakInteractionEnhancement` ... has been successful. Test the module PhotoEmission ... (Re-) Define the standard grid with 392 grid points. >>> include Configuration: 1s_1/2^1 2s_1/2^2 >>> include Configuration: 1s_1/2^1 2s_1/2^1 2p_1/2^0 2p_3/2^1 >>> include Configuration: 1s_1/2^1 2s_1/2^1 2p_1/2^1 2p_3/2^0 >>> include Configuration: 1s_1/2^1 2p_1/2^0 2p_3/2^2 >>> include Configuration: 1s_1/2^1 2p_1/2^1 2p_3/2^1 >>> include Configuration: 1s_1/2^1 2p_1/2^2 2p_3/2^0 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -6.59572821e+02 -6.59583512e+02 +1.62080606e-05 2 2s_1/2 -1.65624908e+02 -1.65626275e+02 +8.25310719e-06 3 3s_1/2 -7.32848259e+01 -7.32847802e+01 -6.24575804e-07 4 4s_1/2 -4.10942725e+01 -4.10855060e+01 -2.13326091e-04 5 5s_1/2 -2.63079944e+01 -2.62329647e+01 -2.85197191e-03 6 6s_1/2 -1.96397837e+01 -1.81861550e+01 -7.40144998e-02 7 7s_1/2 -1.73262904e+01 -1.33439712e+01 -2.29842575e-01 : : 57 57s_1/2 +3.77087874e+08 -1.99688825e-01 +1.00000000e+00 58 58s_1/2 +7.94410056e+08 -1.92858369e-01 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -1.65626269e+02 -1.65626275e+02 +3.51639247e-08 2 3p_1/2 -7.32849532e+01 -7.32847802e+01 -2.36117638e-06 3 4p_1/2 -4.10886914e+01 -4.10855060e+01 -7.75246638e-05 4 5p_1/2 -2.62516682e+01 -2.62329647e+01 -7.12466884e-04 5 6p_1/2 -1.83144605e+01 -1.81861550e+01 -7.00569567e-03 6 7p_1/2 -1.45569913e+01 -1.33439712e+01 -8.33290360e-02 7 8p_1/2 -1.22267253e+01 -1.02061694e+01 -1.65257327e-01 : : 56 57p_1/2 +3.17886794e+08 -1.99688825e-01 +1.00000000e+00 57 58p_1/2 +6.66304240e+08 -1.92858369e-01 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -1.62704880e+02 -1.62704858e+02 -1.31660500e-07 2 3p_3/2 -7.24182139e+01 -7.24179626e+01 -3.47026461e-06 3 4p_3/2 -4.07287311e+01 -4.07203638e+01 -2.05439065e-04 4 5p_3/2 -2.61993088e+01 -2.60463105e+01 -5.83978247e-03 5 6p_3/2 -2.23540987e+01 -1.80782839e+01 -1.91276545e-01 6 7p_3/2 -1.76953851e+01 -1.32761162e+01 -2.49741325e-01 7 8p_3/2 -1.27528151e+01 -1.01607532e+01 -2.03254098e-01 : : 56 57p_3/2 +2.71566962e+08 -1.99564124e-01 +1.00000000e+00 57 58p_3/2 +5.17247170e+08 -1.92740010e-01 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -6.3041907e+02; self-cons'cy = 2.2600e-02 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.4997690e+02; self-cons'cy = 4.9582e-02 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.4788974e+02; self-cons'cy = 5.6573e-02 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.4525770e+02; self-cons'cy = 5.6654e-02 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -6.3095307e+02; self-cons'cy = 4.2335e-04 [2.8318e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.5014962e+02; self-cons'cy = 5.7550e-04 [2.8318e-03 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.4810272e+02; self-cons'cy = 7.1955e-04 [2.3512e-03 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.4546409e+02; self-cons'cy = 7.0992e-04 [5.5036e-03 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -6.3094151e+02; self-cons'cy = 9.1573e-06 [5.6101e-05 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.5014605e+02; self-cons'cy = 1.1869e-05 [5.6101e-05 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.4809831e+02; self-cons'cy = 1.4887e-05 [4.6888e-05 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.4545983e+02; self-cons'cy = 1.4665e-05 [1.0948e-04 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -6.3094153e+02; self-cons'cy = 1.1043e-08 [5.9942e-08 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.5014606e+02; self-cons'cy = 1.2714e-08 [5.9942e-08 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.4809832e+02; self-cons'cy = 1.5944e-08 [4.9700e-08 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.4545983e+02; self-cons'cy = 1.5649e-08 [1.1551e-07 for sym-block kappa = -2] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 614.1 a.u.; outermost orbital reaches 0.63 a.u., largest extent/box = 0.001 (2s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 4 x 4 for the symmetry 1/2^+ ...> Compute CI matrix of dimension 3 x 3 for the symmetry 1/2^- ...> Compute CI matrix of dimension 3 x 3 for the symmetry 3/2^+ ...> Compute CI matrix of dimension 3 x 3 for the symmetry 3/2^- ...> Compute CI matrix of dimension 2 x 2 for the symmetry 5/2^+ ...> Compute CI matrix of dimension 1 x 1 for the symmetry 5/2^- ... ... done. ... done. ... done. ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 1/2 + -9.711513570429e+02 -2.642637446034e+04 -2.642637446034e+04 0.000000000e+00 0.000000000e+00 2 1/2 - -9.705585950234e+02 -2.641024458421e+04 -2.641024458421e+04 1.612987613e+01 1.612987613e+01 3 3/2 - -9.700618222271e+02 -2.639672670789e+04 -2.639672670789e+04 1.351787632e+01 2.964775245e+01 4 1/2 - -9.683373970101e+02 -2.634980270764e+04 -2.634980270764e+04 4.692400024e+01 7.657175270e+01 5 5/2 - -9.680801507340e+02 -2.634280267992e+04 -2.634280267992e+04 7.000027721e+00 8.357178042e+01 6 1/2 + -9.670823968594e+02 -2.631565241409e+04 -2.631565241409e+04 2.715026583e+01 1.107220463e+02 7 3/2 - -9.664763055566e+02 -2.629915982968e+04 -2.629915982968e+04 1.649258440e+01 1.272146307e+02 8 1/2 - -9.657191544116e+02 -2.627855669760e+04 -2.627855669760e+04 2.060313208e+01 1.478177627e+02 9 3/2 - -9.654558597244e+02 -2.627139208423e+04 -2.627139208423e+04 7.164613370e+00 1.549823761e+02 10 3/2 + -9.653921562804e+02 -2.626965862523e+04 -2.626965862523e+04 1.733459005e+00 1.567158351e+02 11 5/2 + -9.647933822011e+02 -2.625336515261e+04 -2.625336515261e+04 1.629347261e+01 1.730093077e+02 12 1/2 + -9.642061605179e+02 -2.623738603671e+04 -2.623738603671e+04 1.597911590e+01 1.889884236e+02 13 3/2 + -9.640688659942e+02 -2.623365006243e+04 -2.623365006243e+04 3.735974283e+00 1.927243979e+02 14 5/2 + -9.623032780223e+02 -2.618560596658e+04 -2.618560596658e+04 4.804409585e+01 2.407684938e+02 15 3/2 + -9.614508722403e+02 -2.616241082380e+04 -2.616241082380e+04 2.319514278e+01 2.639636365e+02 16 1/2 + -9.606820632274e+02 -2.614149046497e+04 -2.614149046497e+04 2.092035883e+01 2.848839954e+02 (Re-) Define the standard grid with 392 grid points. >>> include Configuration: 1s_1/2^1 2s_1/2^2 >>> include Configuration: 1s_1/2^1 2s_1/2^1 2p_1/2^0 2p_3/2^1 >>> include Configuration: 1s_1/2^1 2s_1/2^1 2p_1/2^1 2p_3/2^0 >>> include Configuration: 1s_1/2^1 2p_1/2^0 2p_3/2^2 >>> include Configuration: 1s_1/2^1 2p_1/2^1 2p_3/2^1 >>> include Configuration: 1s_1/2^1 2p_1/2^2 2p_3/2^0 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -6.59572821e+02 -6.59583512e+02 +1.62080606e-05 2 2s_1/2 -1.65624908e+02 -1.65626275e+02 +8.25310719e-06 3 3s_1/2 -7.32848259e+01 -7.32847802e+01 -6.24575804e-07 4 4s_1/2 -4.10942725e+01 -4.10855060e+01 -2.13326091e-04 5 5s_1/2 -2.63079944e+01 -2.62329647e+01 -2.85197191e-03 6 6s_1/2 -1.96397837e+01 -1.81861550e+01 -7.40144998e-02 7 7s_1/2 -1.73262904e+01 -1.33439712e+01 -2.29842575e-01 : : 57 57s_1/2 +3.77087874e+08 -1.99688825e-01 +1.00000000e+00 58 58s_1/2 +7.94410056e+08 -1.92858369e-01 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -1.65626269e+02 -1.65626275e+02 +3.51639247e-08 2 3p_1/2 -7.32849532e+01 -7.32847802e+01 -2.36117638e-06 3 4p_1/2 -4.10886914e+01 -4.10855060e+01 -7.75246638e-05 4 5p_1/2 -2.62516682e+01 -2.62329647e+01 -7.12466884e-04 5 6p_1/2 -1.83144605e+01 -1.81861550e+01 -7.00569567e-03 6 7p_1/2 -1.45569913e+01 -1.33439712e+01 -8.33290360e-02 7 8p_1/2 -1.22267253e+01 -1.02061694e+01 -1.65257327e-01 : : 56 57p_1/2 +3.17886794e+08 -1.99688825e-01 +1.00000000e+00 57 58p_1/2 +6.66304240e+08 -1.92858369e-01 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -1.62704880e+02 -1.62704858e+02 -1.31660500e-07 2 3p_3/2 -7.24182139e+01 -7.24179626e+01 -3.47026461e-06 3 4p_3/2 -4.07287311e+01 -4.07203638e+01 -2.05439065e-04 4 5p_3/2 -2.61993088e+01 -2.60463105e+01 -5.83978247e-03 5 6p_3/2 -2.23540987e+01 -1.80782839e+01 -1.91276545e-01 6 7p_3/2 -1.76953851e+01 -1.32761162e+01 -2.49741325e-01 7 8p_3/2 -1.27528151e+01 -1.01607532e+01 -2.03254098e-01 : : 56 57p_3/2 +2.71566962e+08 -1.99564124e-01 +1.00000000e+00 57 58p_3/2 +5.17247170e+08 -1.92740010e-01 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -6.3041907e+02; self-cons'cy = 2.2600e-02 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.4997690e+02; self-cons'cy = 4.9582e-02 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.4788974e+02; self-cons'cy = 5.6573e-02 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.4525770e+02; self-cons'cy = 5.6654e-02 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -6.3095307e+02; self-cons'cy = 4.2335e-04 [2.8318e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.5014962e+02; self-cons'cy = 5.7550e-04 [2.8318e-03 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.4810272e+02; self-cons'cy = 7.1955e-04 [2.3512e-03 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.4546409e+02; self-cons'cy = 7.0992e-04 [5.5036e-03 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -6.3094151e+02; self-cons'cy = 9.1573e-06 [5.6101e-05 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.5014605e+02; self-cons'cy = 1.1869e-05 [5.6101e-05 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.4809831e+02; self-cons'cy = 1.4887e-05 [4.6888e-05 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.4545983e+02; self-cons'cy = 1.4665e-05 [1.0948e-04 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -6.3094153e+02; self-cons'cy = 1.1043e-08 [5.9942e-08 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.5014606e+02; self-cons'cy = 1.2714e-08 [5.9942e-08 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.4809832e+02; self-cons'cy = 1.5944e-08 [4.9700e-08 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.4545983e+02; self-cons'cy = 1.5649e-08 [1.1551e-07 for sym-block kappa = -2] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 614.1 a.u.; outermost orbital reaches 0.63 a.u., largest extent/box = 0.001 (2s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 4 x 4 for the symmetry 1/2^+ ...> Compute CI matrix of dimension 3 x 3 for the symmetry 1/2^- ...> Compute CI matrix of dimension 3 x 3 for the symmetry 3/2^+ ...> Compute CI matrix of dimension 3 x 3 for the symmetry 3/2^- ...> Compute CI matrix of dimension 2 x 2 for the symmetry 5/2^+ ...> Compute CI matrix of dimension 1 x 1 for the symmetry 5/2^- ... ... done. ... done. ... done. ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 1/2 + -9.711513570429e+02 -2.642637446034e+04 -2.642637446034e+04 0.000000000e+00 0.000000000e+00 2 1/2 - -9.705585950234e+02 -2.641024458421e+04 -2.641024458421e+04 1.612987613e+01 1.612987613e+01 3 3/2 - -9.700618222271e+02 -2.639672670789e+04 -2.639672670789e+04 1.351787632e+01 2.964775245e+01 4 1/2 - -9.683373970101e+02 -2.634980270764e+04 -2.634980270764e+04 4.692400024e+01 7.657175270e+01 5 5/2 - -9.680801507340e+02 -2.634280267992e+04 -2.634280267992e+04 7.000027721e+00 8.357178042e+01 6 1/2 + -9.670823968594e+02 -2.631565241409e+04 -2.631565241409e+04 2.715026583e+01 1.107220463e+02 7 3/2 - -9.664763055566e+02 -2.629915982968e+04 -2.629915982968e+04 1.649258440e+01 1.272146307e+02 8 1/2 - -9.657191544116e+02 -2.627855669760e+04 -2.627855669760e+04 2.060313208e+01 1.478177627e+02 9 3/2 - -9.654558597244e+02 -2.627139208423e+04 -2.627139208423e+04 7.164613370e+00 1.549823761e+02 10 3/2 + -9.653921562804e+02 -2.626965862523e+04 -2.626965862523e+04 1.733459005e+00 1.567158351e+02 11 5/2 + -9.647933822011e+02 -2.625336515261e+04 -2.625336515261e+04 1.629347261e+01 1.730093077e+02 12 1/2 + -9.642061605179e+02 -2.623738603671e+04 -2.623738603671e+04 1.597911590e+01 1.889884236e+02 13 3/2 + -9.640688659942e+02 -2.623365006243e+04 -2.623365006243e+04 3.735974283e+00 1.927243979e+02 14 5/2 + -9.623032780223e+02 -2.618560596658e+04 -2.618560596658e+04 4.804409585e+01 2.407684938e+02 15 3/2 + -9.614508722403e+02 -2.616241082380e+04 -2.616241082380e+04 2.319514278e+01 2.639636365e+02 16 1/2 + -9.606820632274e+02 -2.614149046497e+04 -2.614149046497e+04 2.092035883e+01 2.848839954e+02 (Re-) Define a new standard subshell list. PhotoEmission.computeLines(): The computation of the transition amplitudes and properties starts now ... -------------------------------------------------------------------------------------------------------------- Selected radiative lines: ----------------------------------------------------------------------------------------------- i-level-f i--J^P--f Energy List of multipoles [eV] ----------------------------------------------------------------------------------------------- 5 -- 1 5/2 - --> 1/2 + 8.35717804e+01 M2(Magnetic) 5 -- 2 5/2 - --> 1/2 - 6.74419043e+01 E2(Coulomb), E2(Babushkin) 5 -- 3 5/2 - --> 3/2 - 5.39240280e+01 M1(Magnetic), E2(Coulomb), E2(Babushkin) 5 -- 4 5/2 - --> 1/2 - 7.00002772e+00 E2(Coulomb), E2(Babushkin) 7 -- 1 3/2 - --> 1/2 + 1.27214631e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 7 -- 2 3/2 - --> 1/2 - 1.11084755e+02 M1(Magnetic), E2(Coulomb), E2(Babushkin) 7 -- 3 3/2 - --> 3/2 - 9.75668782e+01 M1(Magnetic), E2(Coulomb), E2(Babushkin) 7 -- 4 3/2 - --> 1/2 - 5.06428780e+01 M1(Magnetic), E2(Coulomb), E2(Babushkin) 7 -- 5 3/2 - --> 5/2 - 4.36428502e+01 M1(Magnetic), E2(Coulomb), E2(Babushkin) 7 -- 6 3/2 - --> 1/2 + 1.64925844e+01 E1(Coulomb), E1(Babushkin), M2(Magnetic) 10 -- 1 3/2 + --> 1/2 + 1.56715835e+02 M1(Magnetic), E2(Coulomb), E2(Babushkin) 10 -- 2 3/2 + --> 1/2 - 1.40585959e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 10 -- 3 3/2 + --> 3/2 - 1.27068083e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 10 -- 4 3/2 + --> 1/2 - 8.01440824e+01 E1(Coulomb), E1(Babushkin), M2(Magnetic) 10 -- 5 3/2 + --> 5/2 - 7.31440547e+01 E1(Coulomb), E1(Babushkin), M2(Magnetic) 10 -- 6 3/2 + --> 1/2 + 4.59937889e+01 M1(Magnetic), E2(Coulomb), E2(Babushkin) 10 -- 7 3/2 + --> 3/2 - 2.95012045e+01 E1(Coulomb), E1(Babushkin), M2(Magnetic) 10 -- 8 3/2 + --> 1/2 - 8.89807237e+00 E1(Coulomb), E1(Babushkin), M2(Magnetic) 10 -- 9 3/2 + --> 3/2 - 1.73345900e+00 E1(Coulomb), E1(Babushkin), M2(Magnetic) 11 -- 1 5/2 + --> 1/2 + 1.73009308e+02 E2(Coulomb), E2(Babushkin) 11 -- 2 5/2 + --> 1/2 - 1.56879432e+02 M2(Magnetic) 11 -- 3 5/2 + --> 3/2 - 1.43361555e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 11 -- 4 5/2 + --> 1/2 - 9.64375550e+01 M2(Magnetic) 11 -- 5 5/2 + --> 5/2 - 8.94375273e+01 E1(Coulomb), E1(Babushkin), M2(Magnetic) 11 -- 6 5/2 + --> 1/2 + 6.22872615e+01 E2(Coulomb), E2(Babushkin) 11 -- 7 5/2 + --> 3/2 - 4.57946771e+01 E1(Coulomb), E1(Babushkin), M2(Magnetic) 11 -- 8 5/2 + --> 1/2 - 2.51915450e+01 M2(Magnetic) 11 -- 9 5/2 + --> 3/2 - 1.80269316e+01 E1(Coulomb), E1(Babushkin), M2(Magnetic) 11 -- 10 5/2 + --> 3/2 + 1.62934726e+01 M1(Magnetic), E2(Coulomb), E2(Babushkin) 12 -- 1 1/2 + --> 1/2 + 1.88988424e+02 M1(Magnetic) 12 -- 2 1/2 + --> 1/2 - 1.72858547e+02 E1(Coulomb), E1(Babushkin) 12 -- 3 1/2 + --> 3/2 - 1.59340671e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 12 -- 4 1/2 + --> 1/2 - 1.12416671e+02 E1(Coulomb), E1(Babushkin) 12 -- 5 1/2 + --> 5/2 - 1.05416643e+02 M2(Magnetic) 12 -- 6 1/2 + --> 1/2 + 7.82663774e+01 M1(Magnetic) 12 -- 7 1/2 + --> 3/2 - 6.17737930e+01 E1(Coulomb), E1(Babushkin), M2(Magnetic) 12 -- 8 1/2 + --> 1/2 - 4.11706609e+01 E1(Coulomb), E1(Babushkin) 12 -- 9 1/2 + --> 3/2 - 3.40060475e+01 E1(Coulomb), E1(Babushkin), M2(Magnetic) 12 -- 10 1/2 + --> 3/2 + 3.22725885e+01 M1(Magnetic), E2(Coulomb), E2(Babushkin) 12 -- 11 1/2 + --> 5/2 + 1.59791159e+01 E2(Coulomb), E2(Babushkin) 13 -- 1 3/2 + --> 1/2 + 1.92724398e+02 M1(Magnetic), E2(Coulomb), E2(Babushkin) 13 -- 2 3/2 + --> 1/2 - 1.76594522e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 13 -- 3 3/2 + --> 3/2 - 1.63076645e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 13 -- 4 3/2 + --> 1/2 - 1.16152645e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 13 -- 5 3/2 + --> 5/2 - 1.09152617e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 13 -- 6 3/2 + --> 1/2 + 8.20023517e+01 M1(Magnetic), E2(Coulomb), E2(Babushkin) 13 -- 7 3/2 + --> 3/2 - 6.55097673e+01 E1(Coulomb), E1(Babushkin), M2(Magnetic) 13 -- 8 3/2 + --> 1/2 - 4.49066352e+01 E1(Coulomb), E1(Babushkin), M2(Magnetic) 13 -- 9 3/2 + --> 3/2 - 3.77420218e+01 E1(Coulomb), E1(Babushkin), M2(Magnetic) 13 -- 10 3/2 + --> 3/2 + 3.60085628e+01 M1(Magnetic), E2(Coulomb), E2(Babushkin) 13 -- 11 3/2 + --> 5/2 + 1.97150902e+01 M1(Magnetic), E2(Coulomb), E2(Babushkin) 13 -- 12 3/2 + --> 1/2 + 3.73597428e+00 M1(Magnetic), E2(Coulomb), E2(Babushkin) 14 -- 1 5/2 + --> 1/2 + 2.40768494e+02 E2(Coulomb), E2(Babushkin) 14 -- 2 5/2 + --> 1/2 - 2.24638618e+02 M2(Magnetic) 14 -- 3 5/2 + --> 3/2 - 2.11120741e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 14 -- 4 5/2 + --> 1/2 - 1.64196741e+02 M2(Magnetic) 14 -- 5 5/2 + --> 5/2 - 1.57196713e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 14 -- 6 5/2 + --> 1/2 + 1.30046448e+02 E2(Coulomb), E2(Babushkin) 14 -- 7 5/2 + --> 3/2 - 1.13553863e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 14 -- 8 5/2 + --> 1/2 - 9.29507310e+01 M2(Magnetic) 14 -- 9 5/2 + --> 3/2 - 8.57861177e+01 E1(Coulomb), E1(Babushkin), M2(Magnetic) 14 -- 10 5/2 + --> 3/2 + 8.40526586e+01 M1(Magnetic), E2(Coulomb), E2(Babushkin) 14 -- 11 5/2 + --> 5/2 + 6.77591860e+01 M1(Magnetic), E2(Coulomb), E2(Babushkin) 14 -- 12 5/2 + --> 1/2 + 5.17800701e+01 E2(Coulomb), E2(Babushkin) 14 -- 13 5/2 + --> 3/2 + 4.80440959e+01 M1(Magnetic), E2(Coulomb), E2(Babushkin) 15 -- 1 3/2 + --> 1/2 + 2.63963637e+02 M1(Magnetic), E2(Coulomb), E2(Babushkin) 15 -- 2 3/2 + --> 1/2 - 2.47833760e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 15 -- 3 3/2 + --> 3/2 - 2.34315884e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 15 -- 4 3/2 + --> 1/2 - 1.87391884e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 15 -- 5 3/2 + --> 5/2 - 1.80391856e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 15 -- 6 3/2 + --> 1/2 + 1.53241590e+02 M1(Magnetic), E2(Coulomb), E2(Babushkin) 15 -- 7 3/2 + --> 3/2 - 1.36749006e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 15 -- 8 3/2 + --> 1/2 - 1.16145874e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 15 -- 9 3/2 + --> 3/2 - 1.08981260e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 15 -- 10 3/2 + --> 3/2 + 1.07247801e+02 M1(Magnetic), E2(Coulomb), E2(Babushkin) 15 -- 11 3/2 + --> 5/2 + 9.09543288e+01 M1(Magnetic), E2(Coulomb), E2(Babushkin) 15 -- 12 3/2 + --> 1/2 + 7.49752129e+01 M1(Magnetic), E2(Coulomb), E2(Babushkin) 15 -- 13 3/2 + --> 3/2 + 7.12392386e+01 M1(Magnetic), E2(Coulomb), E2(Babushkin) 15 -- 14 3/2 + --> 5/2 + 2.31951428e+01 M1(Magnetic), E2(Coulomb), E2(Babushkin) 16 -- 1 1/2 + --> 1/2 + 2.84883995e+02 M1(Magnetic) 16 -- 2 1/2 + --> 1/2 - 2.68754119e+02 E1(Coulomb), E1(Babushkin) 16 -- 3 1/2 + --> 3/2 - 2.55236243e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 16 -- 4 1/2 + --> 1/2 - 2.08312243e+02 E1(Coulomb), E1(Babushkin) 16 -- 5 1/2 + --> 5/2 - 2.01312215e+02 M2(Magnetic) 16 -- 6 1/2 + --> 1/2 + 1.74161949e+02 M1(Magnetic) 16 -- 7 1/2 + --> 3/2 - 1.57669365e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 16 -- 8 1/2 + --> 1/2 - 1.37066233e+02 E1(Coulomb), E1(Babushkin) 16 -- 9 1/2 + --> 3/2 - 1.29901619e+02 E1(Coulomb), E1(Babushkin), M2(Magnetic) 16 -- 10 1/2 + --> 3/2 + 1.28168160e+02 M1(Magnetic), E2(Coulomb), E2(Babushkin) 16 -- 11 1/2 + --> 5/2 + 1.11874688e+02 E2(Coulomb), E2(Babushkin) 16 -- 12 1/2 + --> 1/2 + 9.58955717e+01 M1(Magnetic) 16 -- 13 1/2 + --> 3/2 + 9.21595975e+01 M1(Magnetic), E2(Coulomb), E2(Babushkin) 16 -- 14 1/2 + --> 5/2 + 4.41155016e+01 E2(Coulomb), E2(Babushkin) 16 -- 15 1/2 + --> 3/2 + 2.09203588e+01 M1(Magnetic), E2(Coulomb), E2(Babushkin) ----------------------------------------------------------------------------------------------- Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [5-1] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [5-2] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [5-2] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [5-3] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [5-3] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [5-3] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [5-4] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [5-4] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [7-1] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [7-1] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [7-1] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [7-2] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [7-2] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [7-2] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [7-3] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [7-3] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [7-3] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [7-4] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [7-4] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [7-4] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [7-5] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [7-5] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [7-5] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [7-6] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [7-6] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [7-6] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-1] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-1] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-1] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-2] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-2] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-2] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-3] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-3] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-3] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-4] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-4] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-4] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-5] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-5] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-5] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-6] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-6] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-6] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-7] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-7] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-7] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-8] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-8] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-8] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-9] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-9] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-9] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [11-1] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [11-1] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [11-2] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [11-3] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [11-3] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [11-3] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [11-4] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [11-5] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [11-5] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [11-5] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [11-6] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [11-6] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [11-7] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [11-7] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [11-7] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [11-8] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [11-9] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [11-9] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [11-9] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [11-10] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [11-10] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [11-10] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-1] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-2] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-2] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-3] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-3] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-3] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-4] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-4] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-5] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-6] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-7] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-7] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-7] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-8] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-8] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-9] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-9] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-9] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-10] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-10] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-10] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-11] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-11] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-1] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-1] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-1] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-2] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-2] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-2] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-3] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-3] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-3] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-4] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-4] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-4] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-5] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-5] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-5] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-6] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-6] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-6] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-7] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-7] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-7] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-8] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-8] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-8] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-9] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-9] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-9] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-10] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-10] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-10] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-11] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-11] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-11] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-12] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-12] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-12] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-1] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-1] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-2] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-3] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-3] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-3] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-4] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-5] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-5] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-5] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-6] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-6] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-7] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-7] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-7] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-8] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-9] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-9] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-9] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-10] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-10] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-10] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-11] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-11] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-11] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-12] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-12] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-13] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-13] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-13] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-1] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-1] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-1] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-2] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-2] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-2] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-3] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-3] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-3] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-4] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-4] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-4] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-5] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-5] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-5] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-6] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-6] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-6] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-7] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-7] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-7] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-8] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-8] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-8] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-9] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-9] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-9] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-10] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-10] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-10] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-11] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-11] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-11] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-12] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-12] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-12] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-13] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-13] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-13] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-14] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-14] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-14] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-1] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-2] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-2] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-3] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-3] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-3] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-4] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-4] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-5] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-6] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-7] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-7] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-7] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-8] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-8] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-9] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-9] ... done. Compute radiative M2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-9] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-10] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-10] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-10] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-11] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-11] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-12] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-13] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-13] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-13] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-14] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-14] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-15] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-15] ... done. Compute radiative E2 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-15] ... done. Einstein coefficients, transition rates and oscillator strengths: ----------------------------------------------------------------------------------------------------------------------------------------------------------------- i-level-f i--J^P--f Energy Multipole Gauge A--Einstein--B gf Decay widths Line strength [eV] [1/s] [1/s] [eV] [a.u.] ----------------------------------------------------------------------------------------------------------------------------------------------------------------- 5 -- 1 5/2 - --> 1/2 + 8.357178e+01 M2 Magnetic 2.021270e+01 4.286632e-10 4.001720e-10 1.330424e-14 -- 5 -- 2 5/2 - --> 1/2 - 6.744190e+01 E2 Coulomb 3.629340e+02 1.464566e-08 1.103341e-08 2.388875e-13 -- 5 -- 2 5/2 - --> 1/2 - 6.744190e+01 E2 Babushkin 2.836794e+02 1.144746e-08 8.624021e-09 1.867212e-13 -- 5 -- 3 5/2 - --> 3/2 - 5.392403e+01 M1 Magnetic 1.120571e+06 8.846332e-05 5.328640e-05 7.375732e-10 -- 5 -- 3 5/2 - --> 3/2 - 5.392403e+01 E2 Coulomb 1.474636e+02 1.164149e-08 7.012322e-09 9.706230e-14 -- 5 -- 3 5/2 - --> 3/2 - 5.392403e+01 E2 Babushkin 3.735776e+01 2.949204e-09 1.776470e-09 2.458933e-14 -- 5 -- 4 5/2 - --> 1/2 - 7.000028e+00 E2 Coulomb 9.290255e-06 3.352735e-13 2.621620e-14 6.114957e-21 -- 5 -- 4 5/2 - --> 1/2 - 7.000028e+00 E2 Babushkin 1.175386e-05 4.241817e-13 3.316825e-14 7.736529e-21 -- 7 -- 1 3/2 - --> 1/2 + 1.272146e+02 E1 Coulomb 6.109131e+09 3.673154e-02 3.479812e-02 4.021103e-06 4.433155e-06 7 -- 1 3/2 - --> 1/2 + 1.272146e+02 E1 Babushkin 9.430239e+09 5.669991e-02 5.371542e-02 6.207096e-06 6.843151e-06 7 -- 1 3/2 - --> 1/2 + 1.272146e+02 M2 Magnetic 1.244164e+02 7.480613e-10 7.086860e-10 8.189234e-14 -- 7 -- 2 3/2 - --> 1/2 - 1.110848e+02 M1 Magnetic 9.600652e+05 8.669783e-06 7.172033e-06 6.319264e-10 -- 7 -- 2 3/2 - --> 1/2 - 1.110848e+02 E2 Coulomb 5.583654e+02 5.042268e-09 4.171190e-09 3.675228e-13 -- 7 -- 2 3/2 - --> 1/2 - 1.110848e+02 E2 Babushkin 1.955580e+03 1.765969e-08 1.460889e-08 1.287186e-12 -- 7 -- 3 3/2 - --> 3/2 - 9.756688e+01 M1 Magnetic 8.740696e+05 1.164956e-05 8.464311e-06 5.753230e-10 -- 7 -- 3 3/2 - --> 3/2 - 9.756688e+01 E2 Coulomb 1.372670e+03 1.829489e-08 1.329266e-08 9.035078e-13 -- 7 -- 3 3/2 - --> 3/2 - 9.756688e+01 E2 Babushkin 2.816485e+03 3.753799e-08 2.727426e-08 1.853844e-12 -- 7 -- 4 3/2 - --> 1/2 - 5.064288e+01 M1 Magnetic 2.140241e+05 2.039757e-05 7.692656e-06 1.408732e-10 -- 7 -- 4 3/2 - --> 1/2 - 5.064288e+01 E2 Coulomb 4.559470e+01 4.345403e-09 1.638808e-09 3.001097e-14 -- 7 -- 4 3/2 - --> 1/2 - 5.064288e+01 E2 Babushkin 1.344864e+01 1.281723e-09 4.833838e-10 8.852057e-15 -- 7 -- 5 3/2 - --> 5/2 - 4.364285e+01 M1 Magnetic 1.123830e+05 1.673525e-05 5.439072e-06 7.397182e-11 -- 7 -- 5 3/2 - --> 5/2 - 4.364285e+01 E2 Coulomb 1.121432e+01 1.669953e-09 5.427465e-10 7.381397e-15 -- 7 -- 5 3/2 - --> 5/2 - 4.364285e+01 E2 Babushkin 1.179942e+01 1.757083e-09 5.710642e-10 7.766521e-15 -- 7 -- 6 3/2 - --> 1/2 + 1.649258e+01 E1 Coulomb 3.552395e+07 9.802254e-02 1.203911e-02 2.338229e-08 1.183041e-05 7 -- 6 3/2 - --> 1/2 + 1.649258e+01 E1 Babushkin 5.274567e+05 1.455431e-03 1.787557e-04 3.471783e-10 1.756569e-07 7 -- 6 3/2 - --> 1/2 + 1.649258e+01 M2 Magnetic 2.701847e-04 7.455305e-13 9.156589e-14 1.778388e-19 -- 10 -- 1 3/2 + --> 1/2 + 1.567158e+02 M1 Magnetic 4.066708e+05 1.307902e-06 1.526398e-06 2.676756e-10 -- 10 -- 1 3/2 + --> 1/2 + 1.567158e+02 E2 Coulomb 8.628263e+00 2.774953e-11 3.238531e-11 5.679226e-15 -- 10 -- 1 3/2 + --> 1/2 + 1.567158e+02 E2 Babushkin 7.008573e+01 2.254041e-10 2.630597e-10 4.613126e-14 -- 10 -- 2 3/2 + --> 1/2 - 1.405860e+02 E1 Coulomb 1.489824e+10 6.637122e-02 6.948665e-02 9.806196e-06 8.010389e-06 10 -- 2 3/2 + --> 1/2 - 1.405860e+02 E1 Babushkin 1.803008e+10 8.032353e-02 8.409386e-02 1.186762e-05 9.694302e-06 10 -- 2 3/2 + --> 1/2 - 1.405860e+02 M2 Magnetic 8.524598e+01 3.797685e-10 3.975946e-10 5.610993e-14 -- 10 -- 3 3/2 + --> 3/2 - 1.270681e+02 E1 Coulomb 2.799423e+09 1.689001e-02 1.598255e-02 1.842614e-06 4.076935e-06 10 -- 3 3/2 + --> 3/2 - 1.270681e+02 E1 Babushkin 3.652369e+09 2.203616e-02 2.085221e-02 2.404033e-06 5.319120e-06 10 -- 3 3/2 + --> 3/2 - 1.270681e+02 M2 Magnetic 5.165715e+01 3.116678e-10 2.949225e-10 3.400136e-14 -- 10 -- 4 3/2 + --> 1/2 - 8.014408e+01 E1 Coulomb 2.358430e+07 5.671259e-04 3.384781e-04 1.552347e-08 6.844682e-08 10 -- 4 3/2 + --> 1/2 - 8.014408e+01 E1 Babushkin 8.550089e+06 2.056019e-04 1.227095e-04 5.627771e-09 2.481423e-08 10 -- 4 3/2 + --> 1/2 - 8.014408e+01 M2 Magnetic 6.836386e+00 1.643929e-10 9.811470e-11 4.499791e-15 -- 10 -- 5 3/2 + --> 5/2 - 7.314405e+01 E1 Coulomb 1.629425e+09 5.154283e-02 2.807546e-02 1.072507e-06 1.866222e-05 10 -- 5 3/2 + --> 5/2 - 7.314405e+01 E1 Babushkin 2.520349e+09 7.972498e-02 4.342632e-02 1.658924e-06 2.886619e-05 10 -- 5 3/2 + --> 5/2 - 7.314405e+01 M2 Magnetic 7.499456e-02 2.372267e-12 1.292177e-12 4.936232e-17 -- 10 -- 6 3/2 + --> 1/2 + 4.599379e+01 M1 Magnetic 8.475000e+05 1.078234e-04 3.693106e-05 5.578347e-10 -- 10 -- 6 3/2 + --> 1/2 + 4.599379e+01 E2 Coulomb 1.390261e+01 1.768763e-09 6.058267e-10 9.150865e-15 -- 10 -- 6 3/2 + --> 1/2 + 4.599379e+01 E2 Babushkin 1.541466e+00 1.961134e-10 6.717164e-11 1.014611e-15 -- 10 -- 7 3/2 + --> 3/2 - 2.950120e+01 E1 Coulomb 6.077502e+05 2.930061e-04 6.437186e-05 4.000284e-10 7.072623e-08 10 -- 7 3/2 + --> 3/2 - 2.950120e+01 E1 Babushkin 9.719057e+05 4.685714e-04 1.029426e-04 6.397200e-10 1.131044e-07 10 -- 7 3/2 + --> 3/2 - 2.950120e+01 M2 Magnetic 3.635623e-05 1.752792e-14 3.850789e-15 2.393010e-20 -- 10 -- 8 3/2 + --> 1/2 - 8.898072e+00 E1 Coulomb 3.112840e+06 5.469402e-02 3.624227e-03 2.048908e-09 6.601059e-06 10 -- 8 3/2 + --> 1/2 - 8.898072e+00 E1 Babushkin 2.290275e+04 4.024117e-04 2.666528e-05 1.507486e-11 4.856735e-08 10 -- 8 3/2 + --> 1/2 - 8.898072e+00 M2 Magnetic 2.080796e-05 3.656053e-13 2.422635e-14 1.369605e-20 -- 10 -- 9 3/2 + --> 3/2 - 1.733459e+00 E1 Coulomb 3.190294e+04 7.581599e-02 9.787099e-04 2.099890e-11 1.830057e-05 10 -- 9 3/2 + --> 3/2 - 1.733459e+00 E1 Babushkin 2.391314e+03 5.682856e-03 7.336009e-05 1.573991e-12 1.371736e-06 10 -- 9 3/2 + --> 3/2 - 1.733459e+00 M2 Magnetic 7.124218e-10 1.693040e-15 2.185549e-17 4.689246e-25 -- 11 -- 1 5/2 + --> 1/2 + 1.730093e+02 E2 Coulomb 1.485573e+02 3.551047e-10 6.862726e-10 9.778217e-14 -- 11 -- 1 5/2 + --> 1/2 + 1.730093e+02 E2 Babushkin 1.312449e+03 3.137219e-09 6.062966e-09 8.638696e-13 -- 11 -- 2 5/2 + --> 1/2 - 1.568794e+02 M2 Magnetic 7.710905e+01 2.472169e-10 4.332265e-10 5.075410e-14 -- 11 -- 3 5/2 + --> 3/2 - 1.433616e+02 E1 Coulomb 1.541533e+10 6.476278e-02 1.037120e-01 1.014655e-05 1.563253e-05 11 -- 3 5/2 + --> 3/2 - 1.433616e+02 E1 Babushkin 1.579866e+10 6.637322e-02 1.062910e-01 1.039886e-05 1.602126e-05 11 -- 3 5/2 + --> 3/2 - 1.433616e+02 M2 Magnetic 1.189667e+02 4.998020e-10 8.003898e-10 7.830528e-14 -- 11 -- 4 5/2 + --> 1/2 - 9.643756e+01 M2 Magnetic 1.592148e+01 2.197434e-10 2.367189e-10 1.047971e-14 -- 11 -- 5 5/2 + --> 5/2 - 8.943753e+01 E1 Coulomb 3.169898e+09 5.484749e-02 5.479581e-02 2.086464e-06 1.985874e-05 11 -- 5 5/2 + --> 5/2 - 8.943753e+01 E1 Babushkin 4.452054e+09 7.703214e-02 7.695956e-02 2.930395e-06 2.789119e-05 11 -- 5 5/2 + --> 5/2 - 8.943753e+01 M2 Magnetic 2.312477e+00 4.001188e-11 3.997419e-11 1.522100e-15 -- 11 -- 6 5/2 + --> 1/2 + 6.228726e+01 E2 Coulomb 4.949420e+02 2.535289e-08 1.763996e-08 3.257767e-13 -- 11 -- 6 5/2 + --> 1/2 + 6.228726e+01 E2 Babushkin 2.889564e+02 1.480149e-08 1.029854e-08 1.901945e-13 -- 11 -- 7 5/2 + --> 3/2 - 4.579468e+01 E1 Coulomb 1.757746e+08 2.265594e-02 1.158958e-02 1.156970e-07 5.468722e-06 11 -- 7 5/2 + --> 3/2 - 4.579468e+01 E1 Babushkin 4.455860e+07 5.743246e-03 2.937942e-03 2.932900e-08 1.386313e-06 11 -- 7 5/2 + --> 3/2 - 4.579468e+01 M2 Magnetic 2.400340e-02 3.093845e-12 1.582648e-12 1.579932e-17 -- 11 -- 8 5/2 + --> 1/2 - 2.519154e+01 M2 Magnetic 9.680161e-04 7.495300e-13 2.109185e-13 6.371598e-19 -- 11 -- 9 5/2 + --> 3/2 - 1.802693e+01 E1 Coulomb 1.668599e+08 3.525797e-01 7.099863e-02 1.098292e-07 8.510618e-05 11 -- 9 5/2 + --> 3/2 - 1.802693e+01 E1 Babushkin 1.886100e+07 3.985383e-02 8.025326e-03 1.241453e-08 9.619972e-06 11 -- 9 5/2 + --> 3/2 - 1.802693e+01 M2 Magnetic 1.156093e-03 2.442857e-12 4.919157e-13 7.609540e-19 -- 11 -- 10 5/2 + --> 3/2 + 1.629347e+01 M1 Magnetic 2.486300e+04 7.115138e-05 1.294994e-05 1.636512e-11 -- 11 -- 10 5/2 + --> 3/2 + 1.629347e+01 E2 Coulomb 1.937976e-01 5.545980e-10 1.009399e-10 1.275599e-16 -- 11 -- 10 5/2 + --> 3/2 + 1.629347e+01 E2 Babushkin 2.266722e-02 6.486764e-11 1.180627e-11 1.491983e-17 -- 12 -- 1 1/2 + --> 1/2 + 1.889884e+02 M1 Magnetic 5.170389e+05 9.481750e-07 6.672265e-07 3.403212e-10 -- 12 -- 2 1/2 + --> 1/2 - 1.728585e+02 E1 Coulomb 3.668702e+09 8.792467e-03 5.659150e-03 2.414784e-06 1.061169e-06 12 -- 2 1/2 + --> 1/2 - 1.728585e+02 E1 Babushkin 4.541713e+09 1.088474e-02 7.005810e-03 2.989410e-06 1.313686e-06 12 -- 3 1/2 + --> 3/2 - 1.593407e+02 E1 Coulomb 1.650509e+09 5.050202e-03 2.996298e-03 1.086385e-06 1.219025e-06 12 -- 3 1/2 + --> 3/2 - 1.593407e+02 E1 Babushkin 2.482409e+09 7.595638e-03 4.506512e-03 1.633951e-06 1.833446e-06 12 -- 3 1/2 + --> 3/2 - 1.593407e+02 M2 Magnetic 4.603401e+02 1.408542e-09 8.356915e-10 3.030014e-13 -- 12 -- 4 1/2 + --> 1/2 - 1.124167e+02 E1 Coulomb 1.055971e+10 9.200911e-02 3.851333e-02 6.950529e-06 1.110464e-05 12 -- 4 1/2 + --> 1/2 - 1.124167e+02 E1 Babushkin 1.047260e+10 9.125007e-02 3.819562e-02 6.893190e-06 1.101303e-05 12 -- 5 1/2 + --> 5/2 - 1.054166e+02 M2 Magnetic 8.530738e-02 9.014256e-13 3.538251e-13 5.615034e-17 -- 12 -- 6 1/2 + --> 1/2 + 7.826638e+01 M1 Magnetic 1.750544e+06 4.519789e-05 1.317173e-05 1.152229e-09 -- 12 -- 7 1/2 + --> 3/2 - 6.177379e+01 E1 Coulomb 6.496395e+08 3.411383e-02 7.846650e-03 4.276005e-07 8.234443e-06 12 -- 7 1/2 + --> 3/2 - 6.177379e+01 E1 Babushkin 1.169880e+09 6.143265e-02 1.413036e-02 7.700288e-07 1.482870e-05 12 -- 7 1/2 + --> 3/2 - 6.177379e+01 M2 Magnetic 4.605341e-01 2.418354e-11 5.562547e-12 3.031290e-16 -- 12 -- 8 1/2 + --> 1/2 - 4.117066e+01 E1 Coulomb 4.241454e+07 7.523538e-03 1.153346e-03 2.791776e-08 9.080210e-07 12 -- 8 1/2 + --> 1/2 - 4.117066e+01 E1 Babushkin 3.160475e+07 5.606086e-03 8.594036e-04 2.080263e-08 6.766024e-07 12 -- 9 1/2 + --> 3/2 - 3.400605e+01 E1 Coulomb 1.118723e+08 3.521479e-02 4.458932e-03 7.363572e-08 8.500196e-06 12 -- 9 1/2 + --> 3/2 - 3.400605e+01 E1 Babushkin 2.002034e+07 6.301934e-03 7.979572e-04 1.317763e-08 1.521170e-06 12 -- 9 1/2 + --> 3/2 - 3.400605e+01 M2 Magnetic 6.206679e-03 1.953717e-12 2.473816e-13 4.085311e-18 -- 12 -- 10 1/2 + --> 3/2 + 3.227259e+01 M1 Magnetic 6.324261e+04 2.329052e-05 2.798741e-06 4.162704e-11 -- 12 -- 10 1/2 + --> 3/2 + 3.227259e+01 E2 Coulomb 2.376857e+00 8.753313e-10 1.051855e-10 1.564475e-15 -- 12 -- 10 1/2 + --> 3/2 + 3.227259e+01 E2 Babushkin 1.814141e+00 6.680986e-10 8.028307e-11 1.194090e-15 -- 12 -- 11 1/2 + --> 5/2 + 1.597912e+01 E2 Coulomb 3.686039e-01 1.118336e-09 6.653878e-11 2.426195e-16 -- 12 -- 11 1/2 + --> 5/2 + 1.597912e+01 E2 Babushkin 2.754312e-02 8.356526e-11 4.971965e-12 1.812921e-17 -- 13 -- 1 3/2 + --> 1/2 + 1.927244e+02 M1 Magnetic 4.120020e+04 7.124594e-08 1.022531e-07 2.711847e-11 -- 13 -- 1 3/2 + --> 1/2 + 1.927244e+02 E2 Coulomb 1.997108e+02 3.453523e-10 4.956540e-10 1.314520e-13 -- 13 -- 1 3/2 + --> 1/2 + 1.927244e+02 E2 Babushkin 1.376698e+03 2.380671e-09 3.416769e-09 9.061588e-13 -- 13 -- 2 3/2 + --> 1/2 - 1.765945e+02 E1 Coulomb 3.620591e+08 8.138018e-04 1.070226e-03 2.383116e-07 9.821830e-08 13 -- 2 3/2 + --> 1/2 - 1.765945e+02 E1 Babushkin 2.008592e+08 4.514721e-04 5.937282e-04 1.322079e-07 5.448848e-08 13 -- 2 3/2 + --> 1/2 - 1.765945e+02 M2 Magnetic 4.532687e+02 1.018814e-09 1.339836e-09 2.983469e-13 -- 13 -- 3 3/2 + --> 3/2 - 1.630766e+02 E1 Coulomb 3.798011e+09 1.084056e-02 1.316507e-02 2.499896e-06 2.616710e-06 13 -- 3 3/2 + --> 3/2 - 1.630766e+02 E1 Babushkin 3.662632e+09 1.045415e-02 1.269580e-02 2.410788e-06 2.523437e-06 13 -- 3 3/2 + --> 3/2 - 1.630766e+02 M2 Magnetic 3.147163e+02 8.982862e-10 1.090903e-09 2.071500e-13 -- 13 -- 4 3/2 + --> 1/2 - 1.161526e+02 E1 Coulomb 8.143879e+09 6.433019e-02 5.564467e-02 5.360399e-06 7.764056e-06 13 -- 4 3/2 + --> 1/2 - 1.161526e+02 E1 Babushkin 5.711543e+09 4.511666e-02 3.902525e-02 3.759406e-06 5.445161e-06 13 -- 4 3/2 + --> 1/2 - 1.161526e+02 M2 Magnetic 2.708949e-03 2.139855e-14 1.850943e-14 1.783063e-18 -- 13 -- 5 3/2 + --> 5/2 - 1.091526e+02 E1 Coulomb 1.574001e+07 1.498212e-04 1.217831e-04 1.036026e-08 5.424608e-08 13 -- 5 3/2 + --> 5/2 - 1.091526e+02 E1 Babushkin 2.109447e+07 2.007877e-04 1.632115e-04 1.388463e-08 7.269961e-08 13 -- 5 3/2 + --> 5/2 - 1.091526e+02 M2 Magnetic 2.179111e-01 2.074186e-12 1.686015e-12 1.434317e-16 -- 13 -- 6 3/2 + --> 1/2 + 8.200235e+01 M1 Magnetic 1.311120e+05 2.943298e-06 1.797381e-06 8.629946e-11 -- 13 -- 6 3/2 + --> 1/2 + 8.200235e+01 E2 Coulomb 1.080562e+03 2.425726e-08 1.481316e-08 7.112389e-13 -- 13 -- 6 3/2 + --> 1/2 + 8.200235e+01 E2 Babushkin 1.899130e+03 4.263308e-08 2.603470e-08 1.250030e-12 -- 13 -- 7 3/2 + --> 3/2 - 6.550977e+01 E1 Coulomb 1.348042e+09 5.935484e-02 2.895622e-02 8.872975e-07 1.432715e-05 13 -- 7 3/2 + --> 3/2 - 6.550977e+01 E1 Babushkin 1.358496e+09 5.981513e-02 2.918076e-02 8.941783e-07 1.443826e-05 13 -- 7 3/2 + --> 3/2 - 6.550977e+01 M2 Magnetic 1.043841e-01 4.596072e-12 2.242190e-12 6.870683e-17 -- 13 -- 8 3/2 + --> 1/2 - 4.490664e+01 E1 Coulomb 1.485994e+09 2.031217e-01 6.792761e-02 9.780987e-07 2.451489e-05 13 -- 8 3/2 + --> 1/2 - 4.490664e+01 E1 Babushkin 5.319352e+08 7.271066e-02 2.431578e-02 3.501261e-07 8.775500e-06 13 -- 8 3/2 + --> 1/2 - 4.490664e+01 M2 Magnetic 4.827675e-03 6.598988e-13 2.206823e-13 3.177633e-18 -- 13 -- 9 3/2 + --> 3/2 - 3.774202e+01 E1 Coulomb 2.787770e+07 6.418778e-03 1.804085e-03 1.834944e-08 1.549374e-06 13 -- 9 3/2 + --> 3/2 - 3.774202e+01 E1 Babushkin 2.963194e+05 6.822687e-05 1.917610e-05 1.950410e-10 1.646870e-08 13 -- 9 3/2 + --> 3/2 - 3.774202e+01 M2 Magnetic 6.764418e-03 1.557492e-12 4.377544e-13 4.452421e-18 -- 13 -- 10 3/2 + --> 3/2 + 3.600856e+01 M1 Magnetic 1.722253e+04 4.566154e-06 1.224436e-06 1.133608e-11 -- 13 -- 10 3/2 + --> 3/2 + 3.600856e+01 E2 Coulomb 1.463360e+00 3.879759e-10 1.040375e-10 9.632011e-16 -- 13 -- 10 3/2 + --> 3/2 + 3.600856e+01 E2 Babushkin 2.018905e+00 5.352656e-10 1.435340e-10 1.328867e-15 -- 13 -- 11 3/2 + --> 5/2 + 1.971509e+01 M1 Magnetic 1.331126e+04 2.150274e-05 3.156982e-06 8.761632e-12 -- 13 -- 11 3/2 + --> 5/2 + 1.971509e+01 E2 Coulomb 3.878737e-01 6.265632e-10 9.199055e-11 2.553031e-16 -- 13 -- 11 3/2 + --> 5/2 + 1.971509e+01 E2 Babushkin 2.619748e-01 4.231886e-10 6.213157e-11 1.724349e-16 -- 13 -- 12 3/2 + --> 1/2 + 3.735974e+00 M1 Magnetic 5.723112e+01 1.358600e-05 3.779853e-07 3.767021e-14 -- 13 -- 12 3/2 + --> 1/2 + 3.735974e+00 E2 Coulomb 3.113688e-03 7.391529e-10 2.056448e-11 2.049467e-18 -- 13 -- 12 3/2 + --> 1/2 + 3.735974e+00 E2 Babushkin 3.744217e-05 8.888332e-12 2.472884e-13 2.464489e-20 -- 14 -- 1 5/2 + --> 1/2 + 2.407685e+02 E2 Coulomb 1.967240e+01 1.744734e-11 4.692452e-11 1.294861e-14 -- 14 -- 1 5/2 + --> 1/2 + 2.407685e+02 E2 Babushkin 2.724700e+03 2.416521e-09 6.499218e-09 1.793430e-12 -- 14 -- 2 5/2 + --> 1/2 - 2.246386e+02 M2 Magnetic 5.158095e+00 5.632575e-12 1.413391e-11 3.395120e-15 -- 14 -- 3 5/2 + --> 3/2 - 2.111207e+02 E1 Coulomb 2.851395e+08 3.750900e-04 8.845803e-04 1.876822e-07 9.053975e-08 14 -- 3 5/2 + --> 3/2 - 2.111207e+02 E1 Babushkin 1.190618e+09 1.566213e-03 3.693622e-03 7.836792e-07 3.780546e-07 14 -- 3 5/2 + --> 3/2 - 2.111207e+02 M2 Magnetic 1.609962e+02 2.117843e-10 4.994540e-10 1.059696e-13 -- 14 -- 4 5/2 + --> 1/2 - 1.641967e+02 M2 Magnetic 3.099992e+01 8.668376e-11 1.589912e-10 2.040451e-14 -- 14 -- 5 5/2 + --> 5/2 - 1.571967e+02 E1 Coulomb 1.463669e+10 4.664265e-02 8.190257e-02 9.634042e-06 1.688800e-05 14 -- 5 5/2 + --> 5/2 - 1.571967e+02 E1 Babushkin 1.753271e+10 5.587139e-02 9.810785e-02 1.154024e-05 2.022947e-05 14 -- 5 5/2 + --> 5/2 - 1.571967e+02 M2 Magnetic 5.578649e+02 1.777745e-09 3.121647e-09 3.671933e-13 -- 14 -- 6 5/2 + --> 1/2 + 1.300464e+02 E2 Coulomb 1.159646e+02 6.526805e-10 9.481345e-10 7.632926e-14 -- 14 -- 6 5/2 + --> 1/2 + 1.300464e+02 E2 Babushkin 1.602734e+03 9.020632e-09 1.310407e-08 1.054939e-12 -- 14 -- 7 5/2 + --> 3/2 - 1.135539e+02 E1 Coulomb 7.010300e+09 5.926547e-02 7.517518e-02 4.614263e-06 1.430558e-05 14 -- 7 5/2 + --> 3/2 - 1.135539e+02 E1 Babushkin 5.856610e+09 4.951210e-02 6.280354e-02 3.854890e-06 1.195130e-05 14 -- 7 5/2 + --> 3/2 - 1.135539e+02 M2 Magnetic 5.226794e+00 4.418761e-11 5.604970e-11 3.440338e-15 -- 14 -- 8 5/2 + --> 1/2 - 9.295073e+01 M2 Magnetic 4.271003e+00 6.583279e-11 6.835431e-11 2.811225e-15 -- 14 -- 9 5/2 + --> 3/2 - 8.578612e+01 E1 Coulomb 7.663693e+09 1.502650e-01 1.439945e-01 5.044334e-06 3.627118e-05 14 -- 9 5/2 + --> 3/2 - 8.578612e+01 E1 Babushkin 4.327165e+09 8.484441e-02 8.130385e-02 2.848192e-06 2.047986e-05 14 -- 9 5/2 + --> 3/2 - 8.578612e+01 M2 Magnetic 1.571417e+01 3.081139e-10 2.952563e-10 1.034326e-14 -- 14 -- 10 5/2 + --> 3/2 + 8.405266e+01 M1 Magnetic 1.383036e+06 2.883036e-05 2.706901e-05 9.103309e-10 -- 14 -- 10 5/2 + --> 3/2 + 8.405266e+01 E2 Coulomb 8.423869e+02 1.756014e-08 1.648733e-08 5.544691e-13 -- 14 -- 10 5/2 + --> 3/2 + 8.405266e+01 E2 Babushkin 1.441833e+03 3.005602e-08 2.821979e-08 9.490319e-13 -- 14 -- 11 5/2 + --> 5/2 + 6.775919e+01 M1 Magnetic 1.484486e+06 5.906665e-05 4.470760e-05 9.771062e-10 -- 14 -- 11 5/2 + --> 5/2 + 6.775919e+01 E2 Coulomb 7.941400e+02 3.159828e-08 2.391676e-08 5.227125e-13 -- 14 -- 11 5/2 + --> 5/2 + 6.775919e+01 E2 Babushkin 4.772645e+02 1.899002e-08 1.437356e-08 3.141412e-13 -- 14 -- 12 5/2 + --> 1/2 + 5.178007e+01 E2 Coulomb 4.892835e+01 4.362581e-09 2.523347e-09 3.220522e-14 -- 14 -- 12 5/2 + --> 1/2 + 5.178007e+01 E2 Babushkin 2.887998e+01 2.575015e-09 1.489407e-09 1.900915e-14 -- 14 -- 13 5/2 + --> 3/2 + 4.804410e+01 M1 Magnetic 2.722964e+05 3.039433e-05 1.631186e-05 1.792287e-10 -- 14 -- 13 5/2 + --> 3/2 + 4.804410e+01 E2 Coulomb 2.278352e+01 2.543148e-09 1.364842e-09 1.499639e-14 -- 14 -- 13 5/2 + --> 3/2 + 4.804410e+01 E2 Babushkin 3.353307e+00 3.743037e-10 2.008792e-10 2.207187e-15 -- 15 -- 1 3/2 + --> 1/2 + 2.639636e+02 M1 Magnetic 8.757852e+03 5.894353e-09 1.158670e-08 5.764523e-12 -- 15 -- 1 3/2 + --> 1/2 + 2.639636e+02 E2 Coulomb 1.917469e-01 1.290527e-13 2.536826e-13 1.262101e-16 -- 15 -- 1 3/2 + --> 1/2 + 2.639636e+02 E2 Babushkin 7.214164e+03 4.855395e-09 9.544392e-09 4.748449e-12 -- 15 -- 2 3/2 + --> 1/2 - 2.478338e+02 E1 Coulomb 5.781538e+07 4.701461e-05 8.677065e-05 3.805477e-08 5.674226e-09 15 -- 2 3/2 + --> 1/2 - 2.478338e+02 E1 Babushkin 1.762671e+08 1.433378e-04 2.645457e-04 1.160211e-07 1.729953e-08 15 -- 2 3/2 + --> 1/2 - 2.478338e+02 M2 Magnetic 5.278327e+01 4.292257e-11 7.921835e-11 3.474258e-14 -- 15 -- 3 3/2 + --> 3/2 - 2.343159e+02 E1 Coulomb 3.291935e+07 3.167502e-05 5.527112e-05 2.166791e-08 7.645761e-09 15 -- 3 3/2 + --> 3/2 - 2.343159e+02 E1 Babushkin 1.100379e+08 1.058786e-04 1.847521e-04 7.242829e-08 2.555712e-08 15 -- 3 3/2 + --> 3/2 - 2.343159e+02 M2 Magnetic 1.866428e+02 1.795879e-10 3.133706e-10 1.228505e-13 -- 15 -- 4 3/2 + --> 1/2 - 1.873919e+02 E1 Coulomb 9.761168e+08 1.836201e-03 2.562422e-03 6.424917e-07 2.216124e-07 15 -- 4 3/2 + --> 1/2 - 1.873919e+02 E1 Babushkin 2.016649e+09 3.793577e-03 5.293942e-03 1.327383e-06 4.578494e-07 15 -- 4 3/2 + --> 1/2 - 1.873919e+02 M2 Magnetic 3.590536e+01 6.754261e-11 9.425582e-11 2.363334e-14 -- 15 -- 5 3/2 + --> 5/2 - 1.803919e+02 E1 Coulomb 1.589074e+09 3.350921e-03 4.501536e-03 1.045948e-06 1.213275e-06 15 -- 5 3/2 + --> 5/2 - 1.803919e+02 E1 Babushkin 1.854992e+09 3.911670e-03 5.254831e-03 1.220978e-06 1.416306e-06 15 -- 5 3/2 + --> 5/2 - 1.803919e+02 M2 Magnetic 4.357355e+02 9.188465e-10 1.234353e-09 2.868063e-13 -- 15 -- 6 3/2 + --> 1/2 + 1.532416e+02 M1 Magnetic 4.259479e+04 1.465202e-07 1.672067e-07 2.803640e-11 -- 15 -- 6 3/2 + --> 1/2 + 1.532416e+02 E2 Coulomb 8.530032e+01 2.934213e-10 3.348481e-10 5.614569e-14 -- 15 -- 6 3/2 + --> 1/2 + 1.532416e+02 E2 Babushkin 2.541936e+03 8.743905e-09 9.978418e-09 1.673132e-12 -- 15 -- 7 3/2 + --> 3/2 - 1.367490e+02 E1 Coulomb 8.236687e+09 3.987043e-02 4.060267e-02 5.421486e-06 9.623979e-06 15 -- 7 3/2 + --> 3/2 - 1.367490e+02 E1 Babushkin 1.011648e+10 4.896972e-02 4.986908e-02 6.658786e-06 1.182038e-05 15 -- 7 3/2 + --> 3/2 - 1.367490e+02 M2 Magnetic 3.234575e+02 1.565725e-09 1.594481e-09 2.129036e-13 -- 15 -- 8 3/2 + --> 1/2 - 1.161459e+02 E1 Coulomb 1.095171e+10 8.652493e-02 7.483842e-02 7.208543e-06 1.044275e-05 15 -- 8 3/2 + --> 1/2 - 1.161459e+02 E1 Babushkin 8.534877e+09 6.743056e-02 5.832304e-02 5.617758e-06 8.138241e-06 15 -- 8 3/2 + --> 1/2 - 1.161459e+02 M2 Magnetic 3.074000e+01 2.428641e-10 2.100616e-10 2.023344e-14 -- 15 -- 9 3/2 + --> 3/2 - 1.089813e+02 E1 Coulomb 8.838743e+09 8.452902e-02 6.860208e-02 5.817766e-06 2.040373e-05 15 -- 9 3/2 + --> 3/2 - 1.089813e+02 E1 Babushkin 7.066378e+09 6.757908e-02 5.484584e-02 4.651175e-06 1.631233e-05 15 -- 9 3/2 + --> 3/2 - 1.089813e+02 M2 Magnetic 8.649444e-02 8.271867e-13 6.713283e-13 5.693167e-17 -- 15 -- 10 3/2 + --> 3/2 + 1.072478e+02 M1 Magnetic 1.094457e+06 1.098258e-05 8.771470e-06 7.203848e-10 -- 15 -- 10 3/2 + --> 3/2 + 1.072478e+02 E2 Coulomb 1.835521e+02 1.841896e-09 1.471069e-09 1.208162e-13 -- 15 -- 10 3/2 + --> 3/2 + 1.072478e+02 E2 Babushkin 6.285397e+02 6.307226e-09 5.037399e-09 4.137123e-13 -- 15 -- 11 3/2 + --> 5/2 + 9.095433e+01 M1 Magnetic 1.595326e+05 2.624522e-06 1.777678e-06 1.050063e-10 -- 15 -- 11 3/2 + --> 5/2 + 9.095433e+01 E2 Coulomb 7.095924e+02 1.167373e-08 7.907017e-09 4.670622e-13 -- 15 -- 11 3/2 + --> 5/2 + 9.095433e+01 E2 Babushkin 1.523262e+03 2.505967e-08 1.697377e-08 1.002629e-12 -- 15 -- 12 3/2 + --> 1/2 + 7.497521e+01 M1 Magnetic 1.486842e+06 4.366992e-05 2.438258e-05 9.786569e-10 -- 15 -- 12 3/2 + --> 1/2 + 7.497521e+01 E2 Coulomb 2.690068e+02 7.900981e-09 4.411419e-09 1.770635e-13 -- 15 -- 12 3/2 + --> 1/2 + 7.497521e+01 E2 Babushkin 2.461009e+02 7.228214e-09 4.035787e-09 1.619866e-13 -- 15 -- 13 3/2 + --> 3/2 + 7.123924e+01 M1 Magnetic 1.030242e+06 3.527380e-05 1.871333e-05 6.781175e-10 -- 15 -- 13 3/2 + --> 3/2 + 7.123924e+01 E2 Coulomb 9.895822e+02 3.388168e-08 1.797479e-08 6.513548e-13 -- 15 -- 13 3/2 + --> 3/2 + 7.123924e+01 E2 Babushkin 9.555328e+02 3.271588e-08 1.735631e-08 6.289431e-13 -- 15 -- 14 3/2 + --> 5/2 + 2.319514e+01 M1 Magnetic 3.125944e+04 3.100708e-05 5.355963e-06 2.057534e-11 -- 15 -- 14 3/2 + --> 5/2 + 2.319514e+01 E2 Coulomb 1.592403e-01 1.579547e-10 2.728407e-11 1.048138e-16 -- 15 -- 14 3/2 + --> 5/2 + 2.319514e+01 E2 Babushkin 3.050491e-02 3.025864e-11 5.226682e-12 2.007870e-17 -- 16 -- 1 1/2 + --> 1/2 + 2.848840e+02 M1 Magnetic 3.115805e+03 1.668157e-09 1.769516e-09 2.050860e-12 -- 16 -- 2 1/2 + --> 1/2 - 2.687541e+02 E1 Coulomb 9.928127e+07 6.331007e-05 6.335451e-05 6.534812e-08 7.640936e-09 16 -- 2 1/2 + --> 1/2 - 2.687541e+02 E1 Babushkin 5.257982e+08 3.352930e-04 3.355284e-04 3.460866e-07 4.046675e-08 16 -- 3 1/2 + --> 3/2 - 2.552362e+02 E1 Coulomb 1.463064e+09 1.089199e-03 1.035140e-03 9.630063e-07 2.629124e-07 16 -- 3 1/2 + --> 3/2 - 2.552362e+02 E1 Babushkin 5.529019e+09 4.116157e-03 3.911865e-03 3.639266e-06 9.935636e-07 16 -- 3 1/2 + --> 3/2 - 2.552362e+02 M2 Magnetic 5.162167e+00 3.843048e-12 3.652311e-12 3.397800e-15 -- 16 -- 4 1/2 + --> 1/2 - 2.083122e+02 E1 Coulomb 8.621439e+08 1.180609e-03 9.157366e-04 5.674734e-07 1.424886e-07 16 -- 4 1/2 + --> 1/2 - 2.083122e+02 E1 Babushkin 2.477435e+09 3.392569e-03 2.631437e-03 1.630677e-06 4.094515e-07 16 -- 5 1/2 + --> 5/2 - 2.013122e+02 M2 Magnetic 1.214934e+03 1.843373e-09 1.381761e-09 7.996843e-13 -- 16 -- 6 1/2 + --> 1/2 + 1.741619e+02 M1 Magnetic 1.049802e+05 2.459905e-07 1.595222e-07 6.909922e-11 -- 16 -- 7 1/2 + --> 3/2 - 1.576694e+02 E1 Coulomb 2.060347e+09 6.506826e-03 3.820024e-03 1.356145e-06 1.570627e-06 16 -- 7 1/2 + --> 3/2 - 1.576694e+02 E1 Babushkin 2.267700e+09 7.161672e-03 4.204471e-03 1.492627e-06 1.728694e-06 16 -- 7 1/2 + --> 3/2 - 1.576694e+02 M2 Magnetic 1.963520e+02 6.201037e-10 3.640502e-10 1.292413e-13 -- 16 -- 8 1/2 + --> 1/2 - 1.370662e+02 E1 Coulomb 6.176400e+09 2.969032e-02 1.515287e-02 4.065381e-06 3.583345e-06 16 -- 8 1/2 + --> 1/2 - 1.370662e+02 E1 Babushkin 7.527166e+09 3.618353e-02 1.846677e-02 4.954471e-06 4.367015e-06 16 -- 9 1/2 + --> 3/2 - 1.299016e+02 E1 Coulomb 9.372763e+09 5.292913e-02 2.560112e-02 6.169264e-06 1.277611e-05 16 -- 9 1/2 + --> 3/2 - 1.299016e+02 E1 Babushkin 1.000313e+10 5.648887e-02 2.732291e-02 6.584177e-06 1.363536e-05 16 -- 9 1/2 + --> 3/2 - 1.299016e+02 M2 Magnetic 1.777620e+01 1.003844e-10 4.855459e-11 1.170051e-14 -- 16 -- 10 1/2 + --> 3/2 + 1.281682e+02 M1 Magnetic 5.281211e+06 3.105016e-05 1.481814e-05 3.476156e-09 -- 16 -- 10 1/2 + --> 3/2 + 1.281682e+02 E2 Coulomb 1.902026e+02 1.118270e-09 5.336746e-10 1.251936e-13 -- 16 -- 10 1/2 + --> 3/2 + 1.281682e+02 E2 Babushkin 1.414678e+03 8.317405e-09 3.969334e-09 9.311577e-13 -- 16 -- 11 1/2 + --> 5/2 + 1.118747e+02 E2 Coulomb 1.974061e+03 1.745162e-08 7.269713e-09 1.299350e-12 -- 16 -- 11 1/2 + --> 5/2 + 1.118747e+02 E2 Babushkin 1.001672e+04 8.855250e-08 3.688776e-08 6.593124e-12 -- 16 -- 12 1/2 + --> 1/2 + 9.589557e+01 M1 Magnetic 2.051726e+06 2.880014e-05 1.028354e-05 1.350471e-09 -- 16 -- 13 1/2 + --> 3/2 + 9.215960e+01 M1 Magnetic 3.204906e+05 5.068325e-06 1.739221e-06 2.109508e-10 -- 16 -- 13 1/2 + --> 3/2 + 9.215960e+01 E2 Coulomb 7.391378e+02 1.168892e-08 4.011111e-09 4.865093e-13 -- 16 -- 13 1/2 + --> 3/2 + 9.215960e+01 E2 Babushkin 1.116607e+03 1.765833e-08 6.059541e-09 7.349642e-13 -- 16 -- 14 1/2 + --> 5/2 + 4.411550e+01 E2 Coulomb 1.426084e+01 2.056091e-09 3.377405e-10 9.386656e-15 -- 16 -- 14 1/2 + --> 5/2 + 4.411550e+01 E2 Babushkin 1.119141e+02 1.613548e-08 2.650469e-09 7.366318e-14 -- 16 -- 15 1/2 + --> 3/2 + 2.092036e+01 M1 Magnetic 2.461829e+03 3.328292e-06 2.592628e-07 1.620406e-12 -- 16 -- 15 1/2 + --> 3/2 + 2.092036e+01 E2 Coulomb 2.106447e-01 2.847830e-10 2.218364e-11 1.386489e-16 -- 16 -- 15 1/2 + --> 3/2 + 2.092036e+01 E2 Babushkin 3.260930e+00 4.408643e-09 3.434184e-10 2.146383e-15 -- ----------------------------------------------------------------------------------------------------------------------------------------------------------------- Quality indicators: Cowan cancellation factor per gauge, and the Babushkin/Coulomb rate ratio ---------------------------------------------------------------------------------------------------------------------------------- i-level-f i--J^P--f Energy Multipole CF Coulomb CF Babushkin B/C ratio Verdict [eV] ---------------------------------------------------------------------------------------------------------------------------------- 5 -- 1 5/2 - --> 1/2 + 8.3572e+01 M2 1.0000 1.0000 1.0000 ok 5 -- 2 5/2 - --> 1/2 - 6.7442e+01 E2 1.0000 0.8889 0.7816 gauges 20-50% 5 -- 3 5/2 - --> 3/2 - 5.3924e+01 M1 1.0000 1.0000 0.9999 ok 5 -- 3 5/2 - --> 3/2 - 5.3924e+01 E2 1.0000 0.5039 0.9999 ok 5 -- 4 5/2 - --> 1/2 - 7.0000e+00 E2 1.0000 0.8523 1.2652 gauges 20-50% 7 -- 1 3/2 - --> 1/2 + 1.2721e+02 E1 0.4852 0.5367 1.5436 gauges 50%+ 7 -- 1 3/2 - --> 1/2 + 1.2721e+02 M2 1.0000 1.0000 1.5436 gauges 50%+ 7 -- 2 3/2 - --> 1/2 - 1.1108e+02 M1 0.3300 0.3300 1.0015 ok 7 -- 2 3/2 - --> 1/2 - 1.1108e+02 E2 1.0000 1.0000 1.0015 ok 7 -- 3 3/2 - --> 3/2 - 9.7567e+01 M1 0.1267 0.1267 1.0016 ok 7 -- 3 3/2 - --> 3/2 - 9.7567e+01 E2 1.0000 0.9644 1.0016 ok 7 -- 4 3/2 - --> 1/2 - 5.0643e+01 M1 0.9939 0.9939 0.9998 ok 7 -- 4 3/2 - --> 1/2 - 5.0643e+01 E2 0.8472 0.5459 0.9998 ok 7 -- 5 3/2 - --> 5/2 - 4.3643e+01 M1 0.4192 0.4192 1.0000 ok 7 -- 5 3/2 - --> 5/2 - 4.3643e+01 E2 1.0000 0.4576 1.0000 ok 7 -- 6 3/2 - --> 1/2 + 1.6493e+01 E1 0.2352 0.1555 0.0148 gauges 50%+ 7 -- 6 3/2 - --> 1/2 + 1.6493e+01 M2 0.6522 0.6522 0.0148 gauges 50%+ 10 -- 1 3/2 + --> 1/2 + 1.5672e+02 M1 0.4344 0.4344 1.0002 ok 10 -- 1 3/2 + --> 1/2 + 1.5672e+02 E2 0.1152 0.1406 1.0002 ok 10 -- 2 3/2 + --> 1/2 - 1.4059e+02 E1 0.9287 0.8767 1.2102 gauges 20-50% 10 -- 2 3/2 + --> 1/2 - 1.4059e+02 M2 0.6251 0.6251 1.2102 gauges 20-50% 10 -- 3 3/2 + --> 3/2 - 1.2707e+02 E1 0.8761 0.7944 1.3047 gauges 20-50% 10 -- 3 3/2 + --> 3/2 - 1.2707e+02 M2 0.9927 0.9927 1.3047 gauges 20-50% 10 -- 4 3/2 + --> 1/2 - 8.0144e+01 E1 0.0579 0.0519 0.3625 CF low 10 -- 4 3/2 + --> 1/2 - 8.0144e+01 M2 0.9631 0.9631 0.3625 gauges 50%+ 10 -- 5 3/2 + --> 5/2 - 7.3144e+01 E1 1.0000 1.0000 1.5468 gauges 50%+ 10 -- 5 3/2 + --> 5/2 - 7.3144e+01 M2 1.0000 1.0000 1.5468 gauges 50%+ 10 -- 6 3/2 + --> 1/2 + 4.5994e+01 M1 0.9930 0.9930 1.0000 ok 10 -- 6 3/2 + --> 1/2 + 4.5994e+01 E2 0.2594 0.1199 1.0000 ok 10 -- 7 3/2 + --> 3/2 - 2.9501e+01 E1 0.0261 0.0802 1.5992 CF critical 10 -- 7 3/2 + --> 3/2 - 2.9501e+01 M2 0.0601 0.0601 1.5992 CF low 10 -- 8 3/2 + --> 1/2 - 8.8981e+00 E1 0.0811 0.0653 0.0074 CF low 10 -- 8 3/2 + --> 1/2 - 8.8981e+00 M2 0.8595 0.8595 0.0074 gauges 50%+ 10 -- 9 3/2 + --> 3/2 - 1.7335e+00 E1 0.0280 0.3293 0.0750 CF critical 10 -- 9 3/2 + --> 3/2 - 1.7335e+00 M2 0.4693 0.4693 0.0750 gauges 50%+ 11 -- 1 5/2 + --> 1/2 + 1.7301e+02 E2 0.4221 0.4637 8.8346 gauges x2+ 11 -- 2 5/2 + --> 1/2 - 1.5688e+02 M2 1.0000 1.0000 1.0000 ok 11 -- 3 5/2 + --> 3/2 - 1.4336e+02 E1 0.8661 0.7180 1.0249 ok 11 -- 3 5/2 + --> 3/2 - 1.4336e+02 M2 0.9192 0.9192 1.0249 ok 11 -- 4 5/2 + --> 1/2 - 9.6438e+01 M2 0.9456 0.9456 1.0000 ok 11 -- 5 5/2 + --> 5/2 - 8.9438e+01 E1 1.0000 1.0000 1.4045 gauges 20-50% 11 -- 5 5/2 + --> 5/2 - 8.9438e+01 M2 1.0000 1.0000 1.4045 gauges 20-50% 11 -- 6 5/2 + --> 1/2 + 6.2287e+01 E2 1.0000 0.7869 0.5838 gauges 20-50% 11 -- 7 5/2 + --> 3/2 - 4.5795e+01 E1 0.2194 0.2158 0.2535 gauges 50%+ 11 -- 7 5/2 + --> 3/2 - 4.5795e+01 M2 0.4420 0.4420 0.2535 gauges 50%+ 11 -- 8 5/2 + --> 1/2 - 2.5192e+01 M2 0.5322 0.5322 1.0000 ok 11 -- 9 5/2 + --> 3/2 - 1.8027e+01 E1 0.4163 0.6291 0.1130 gauges 50%+ 11 -- 9 5/2 + --> 3/2 - 1.8027e+01 M2 1.0000 1.0000 0.1130 gauges 50%+ 11 -- 10 5/2 + --> 3/2 + 1.6293e+01 M1 0.9471 0.9471 1.0000 ok 11 -- 10 5/2 + --> 3/2 + 1.6293e+01 E2 0.5250 0.3416 1.0000 ok 12 -- 1 1/2 + --> 1/2 + 1.8899e+02 M1 0.1808 0.1808 1.0000 ok 12 -- 2 1/2 + --> 1/2 - 1.7286e+02 E1 0.7225 0.5013 1.2380 gauges 20-50% 12 -- 3 1/2 + --> 3/2 - 1.5934e+02 E1 0.4748 0.2987 1.5040 gauges 50%+ 12 -- 3 1/2 + --> 3/2 - 1.5934e+02 M2 0.9675 0.9675 1.5040 gauges 50%+ 12 -- 4 1/2 + --> 1/2 - 1.1242e+02 E1 0.9471 0.9159 0.9918 ok 12 -- 5 1/2 + --> 5/2 - 1.0542e+02 M2 0.2620 0.2620 1.0000 ok 12 -- 6 1/2 + --> 1/2 + 7.8266e+01 M1 0.3450 0.3450 1.0000 ok 12 -- 7 1/2 + --> 3/2 - 6.1774e+01 E1 0.4546 0.6859 1.8008 gauges 50%+ 12 -- 7 1/2 + --> 3/2 - 6.1774e+01 M2 0.8162 0.8162 1.8008 gauges 50%+ 12 -- 8 1/2 + --> 1/2 - 4.1171e+01 E1 0.1992 0.3670 0.7451 gauges 20-50% 12 -- 9 1/2 + --> 3/2 - 3.4006e+01 E1 0.2983 0.2532 0.1790 gauges 50%+ 12 -- 9 1/2 + --> 3/2 - 3.4006e+01 M2 0.5760 0.5760 0.1790 gauges 50%+ 12 -- 10 1/2 + --> 3/2 + 3.2273e+01 M1 0.4183 0.4183 1.0000 ok 12 -- 10 1/2 + --> 3/2 + 3.2273e+01 E2 0.3770 0.3473 1.0000 ok 12 -- 11 1/2 + --> 5/2 + 1.5979e+01 E2 0.3304 0.2337 0.0747 gauges 50%+ 13 -- 1 3/2 + --> 1/2 + 1.9272e+02 M1 0.0976 0.0976 1.0284 CF low 13 -- 1 3/2 + --> 1/2 + 1.9272e+02 E2 0.4207 0.3886 1.0284 ok 13 -- 2 3/2 + --> 1/2 - 1.7659e+02 E1 0.1444 0.0728 0.5548 CF low 13 -- 2 3/2 + --> 1/2 - 1.7659e+02 M2 0.9739 0.9739 0.5548 gauges 20-50% 13 -- 3 3/2 + --> 3/2 - 1.6308e+02 E1 0.7113 0.4570 0.9644 ok 13 -- 3 3/2 + --> 3/2 - 1.6308e+02 M2 0.9965 0.9965 0.9644 ok 13 -- 4 3/2 + --> 1/2 - 1.1615e+02 E1 0.8621 0.7411 0.7013 gauges 20-50% 13 -- 4 3/2 + --> 1/2 - 1.1615e+02 M2 0.0079 0.0079 0.7013 CF critical 13 -- 5 3/2 + --> 5/2 - 1.0915e+02 E1 0.0860 0.0527 1.3402 CF low 13 -- 5 3/2 + --> 5/2 - 1.0915e+02 M2 1.0000 1.0000 1.3402 gauges 20-50% 13 -- 6 3/2 + --> 1/2 + 8.2002e+01 M1 0.1638 0.1638 1.0062 ok 13 -- 6 3/2 + --> 1/2 + 8.2002e+01 E2 1.0000 1.0000 1.0062 ok 13 -- 7 3/2 + --> 3/2 - 6.5510e+01 E1 0.7990 0.8860 1.0078 ok 13 -- 7 3/2 + --> 3/2 - 6.5510e+01 M2 0.4266 0.4266 1.0078 ok 13 -- 8 3/2 + --> 1/2 - 4.4907e+01 E1 0.8399 0.8991 0.3580 gauges 50%+ 13 -- 8 3/2 + --> 1/2 - 4.4907e+01 M2 0.2743 0.2743 0.3580 gauges 50%+ 13 -- 9 3/2 + --> 3/2 - 3.7742e+01 E1 0.1697 0.0329 0.0106 CF critical 13 -- 9 3/2 + --> 3/2 - 3.7742e+01 M2 0.6628 0.6628 0.0106 gauges 50%+ 13 -- 10 3/2 + --> 3/2 + 3.6009e+01 M1 0.0508 0.0508 1.0000 CF low 13 -- 10 3/2 + --> 3/2 + 3.6009e+01 E2 0.5557 0.3459 1.0000 ok 13 -- 11 3/2 + --> 5/2 + 1.9715e+01 M1 0.5209 0.5209 1.0000 ok 13 -- 11 3/2 + --> 5/2 + 1.9715e+01 E2 0.5791 0.5233 1.0000 ok 13 -- 12 3/2 + --> 1/2 + 3.7360e+00 M1 0.5442 0.5442 0.9999 ok 13 -- 12 3/2 + --> 1/2 + 3.7360e+00 E2 0.5445 0.4263 0.9999 ok 14 -- 1 5/2 + --> 1/2 + 2.4077e+02 E2 0.3354 0.4683 138.5037 gauges x2+ 14 -- 2 5/2 + --> 1/2 - 2.2464e+02 M2 0.2626 0.2626 1.0000 ok 14 -- 3 5/2 + --> 3/2 - 2.1112e+02 E1 0.1775 0.2104 4.1756 gauges x2+ 14 -- 3 5/2 + --> 3/2 - 2.1112e+02 M2 1.0000 1.0000 4.1756 gauges x2+ 14 -- 4 5/2 + --> 1/2 - 1.6420e+02 M2 0.9960 0.9960 1.0000 ok 14 -- 5 5/2 + --> 5/2 - 1.5720e+02 E1 0.8516 0.6901 1.1979 ok 14 -- 5 5/2 + --> 5/2 - 1.5720e+02 M2 1.0000 1.0000 1.1979 ok 14 -- 6 5/2 + --> 1/2 + 1.3005e+02 E2 0.4540 0.5889 13.8209 gauges x2+ 14 -- 7 5/2 + --> 3/2 - 1.1355e+02 E1 0.6378 0.6055 0.8354 ok 14 -- 7 5/2 + --> 3/2 - 1.1355e+02 M2 0.3853 0.3853 0.8354 ok 14 -- 8 5/2 + --> 1/2 - 9.2951e+01 M2 0.8655 0.8655 1.0000 ok 14 -- 9 5/2 + --> 3/2 - 8.5786e+01 E1 1.0000 1.0000 0.5646 gauges 20-50% 14 -- 9 5/2 + --> 3/2 - 8.5786e+01 M2 0.9269 0.9269 0.5646 gauges 20-50% 14 -- 10 5/2 + --> 3/2 + 8.4053e+01 M1 0.5996 0.5996 1.0004 ok 14 -- 10 5/2 + --> 3/2 + 8.4053e+01 E2 1.0000 1.0000 1.0004 ok 14 -- 11 5/2 + --> 5/2 + 6.7759e+01 M1 0.2256 0.2256 0.9998 ok 14 -- 11 5/2 + --> 5/2 + 6.7759e+01 E2 1.0000 0.6969 0.9998 ok 14 -- 12 5/2 + --> 1/2 + 5.1780e+01 E2 0.9650 0.8190 0.5903 gauges 20-50% 14 -- 13 5/2 + --> 3/2 + 4.8044e+01 M1 0.6026 0.6026 0.9999 ok 14 -- 13 5/2 + --> 3/2 + 4.8044e+01 E2 0.4573 0.2194 0.9999 ok 15 -- 1 3/2 + --> 1/2 + 2.6396e+02 M1 0.1639 0.1639 1.8237 gauges 50%+ 15 -- 1 3/2 + --> 1/2 + 2.6396e+02 E2 0.0518 0.7221 1.8237 CF low 15 -- 2 3/2 + --> 1/2 - 2.4783e+02 E1 0.1713 0.1489 3.0488 gauges x2+ 15 -- 2 3/2 + --> 1/2 - 2.4783e+02 M2 0.6084 0.6084 3.0488 gauges x2+ 15 -- 3 3/2 + --> 3/2 - 2.3432e+02 E1 0.1531 0.1425 3.3426 gauges x2+ 15 -- 3 3/2 + --> 3/2 - 2.3432e+02 M2 0.4567 0.4567 3.3426 gauges x2+ 15 -- 4 3/2 + --> 1/2 - 1.8739e+02 E1 0.7587 0.7193 2.0660 gauges x2+ 15 -- 4 3/2 + --> 1/2 - 1.8739e+02 M2 0.9983 0.9983 2.0660 gauges x2+ 15 -- 5 3/2 + --> 5/2 - 1.8039e+02 E1 0.7315 0.4763 1.1673 ok 15 -- 5 3/2 + --> 5/2 - 1.8039e+02 M2 1.0000 1.0000 1.1673 ok 15 -- 6 3/2 + --> 1/2 + 1.5324e+02 M1 0.1198 0.1198 1.0576 ok 15 -- 6 3/2 + --> 1/2 + 1.5324e+02 E2 0.3910 0.5605 1.0576 ok 15 -- 7 3/2 + --> 3/2 - 1.3675e+02 E1 0.9678 0.9313 1.2282 gauges 20-50% 15 -- 7 3/2 + --> 3/2 - 1.3675e+02 M2 1.0000 1.0000 1.2282 gauges 20-50% 15 -- 8 3/2 + --> 1/2 - 1.1615e+02 E1 0.9076 0.8354 0.7793 gauges 20-50% 15 -- 8 3/2 + --> 1/2 - 1.1615e+02 M2 0.9259 0.9259 0.7793 gauges 20-50% 15 -- 9 3/2 + --> 3/2 - 1.0898e+02 E1 0.7631 0.7588 0.7995 gauges 20-50% 15 -- 9 3/2 + --> 3/2 - 1.0898e+02 M2 0.0384 0.0384 0.7995 CF critical 15 -- 10 3/2 + --> 3/2 + 1.0725e+02 M1 0.2021 0.2021 1.0004 ok 15 -- 10 3/2 + --> 3/2 + 1.0725e+02 E2 0.2625 0.3060 1.0004 ok 15 -- 11 3/2 + --> 5/2 + 9.0954e+01 M1 0.3325 0.3325 1.0051 ok 15 -- 11 3/2 + --> 5/2 + 9.0954e+01 E2 1.0000 1.0000 1.0051 ok 15 -- 12 3/2 + --> 1/2 + 7.4975e+01 M1 0.9027 0.9027 1.0000 ok 15 -- 12 3/2 + --> 1/2 + 7.4975e+01 E2 0.9545 0.7138 1.0000 ok 15 -- 13 3/2 + --> 3/2 + 7.1239e+01 M1 0.4163 0.4163 1.0000 ok 15 -- 13 3/2 + --> 3/2 + 7.1239e+01 E2 0.9966 0.9397 1.0000 ok 15 -- 14 3/2 + --> 5/2 + 2.3195e+01 M1 0.6717 0.6717 1.0000 ok 15 -- 14 3/2 + --> 5/2 + 2.3195e+01 E2 0.2968 0.3638 1.0000 ok 16 -- 1 1/2 + --> 1/2 + 2.8488e+02 M1 0.0056 0.0056 1.0000 CF critical 16 -- 2 1/2 + --> 1/2 - 2.6875e+02 E1 0.2059 0.1743 5.2960 gauges x2+ 16 -- 3 1/2 + --> 3/2 - 2.5524e+02 E1 0.3633 0.2625 3.7791 gauges x2+ 16 -- 3 1/2 + --> 3/2 - 2.5524e+02 M2 0.0857 0.0857 3.7791 CF low 16 -- 4 1/2 + --> 1/2 - 2.0831e+02 E1 0.5438 0.4115 2.8736 gauges x2+ 16 -- 5 1/2 + --> 5/2 - 2.0131e+02 M2 0.6198 0.6198 1.0000 ok 16 -- 6 1/2 + --> 1/2 + 1.7416e+02 M1 0.0437 0.0437 1.0000 CF critical 16 -- 7 1/2 + --> 3/2 - 1.5767e+02 E1 0.2314 0.1826 1.1006 ok 16 -- 7 1/2 + --> 3/2 - 1.5767e+02 M2 0.6309 0.6309 1.1006 ok 16 -- 8 1/2 + --> 1/2 - 1.3707e+02 E1 0.5919 0.5802 1.2187 gauges 20-50% 16 -- 9 1/2 + --> 3/2 - 1.2990e+02 E1 0.5982 0.5712 1.0673 ok 16 -- 9 1/2 + --> 3/2 - 1.2990e+02 M2 0.2827 0.2827 1.0673 ok 16 -- 10 1/2 + --> 3/2 + 1.2817e+02 M1 0.5209 0.5209 1.0002 ok 16 -- 10 1/2 + --> 3/2 + 1.2817e+02 E2 0.1879 0.2402 1.0002 ok 16 -- 11 1/2 + --> 5/2 + 1.1187e+02 E2 0.6195 0.6669 5.0742 gauges x2+ 16 -- 12 1/2 + --> 1/2 + 9.5896e+01 M1 0.4975 0.4975 1.0000 ok 16 -- 13 1/2 + --> 3/2 + 9.2160e+01 M1 0.2056 0.2056 1.0012 ok 16 -- 13 1/2 + --> 3/2 + 9.2160e+01 E2 0.6302 0.5182 1.0012 ok 16 -- 14 1/2 + --> 5/2 + 4.4116e+01 E2 0.6936 0.6512 7.8476 gauges x2+ 16 -- 15 1/2 + --> 3/2 + 2.0920e+01 M1 0.7473 0.7473 1.0012 ok 16 -- 15 1/2 + --> 3/2 + 2.0920e+01 E2 0.4856 0.9273 1.0012 ok ---------------------------------------------------------------------------------------------------------------------------------- Anisotropy (structure) functions: --------------------------------------------------------------------------------------------------------------------------------------------------------- i-level-f i--J^P--f Energy Multipoles f_2 (Coulomb) f_2 (Babushkin) f_4 (Coulomb) f_4 (Babushkin) [eV] --------------------------------------------------------------------------------------------------------------------------------------------------------- 5 -- 1 5/2 - --> 1/2 + 8.35717804e+01 M2 -5.34522484e-01 -5.34522484e-01 -6.17213400e-01 -6.17213400e-01 5 -- 2 5/2 - --> 1/2 - 6.74419043e+01 E2 -5.34522484e-01 -5.34522484e-01 -6.17213400e-01 -6.17213400e-01 5 -- 3 5/2 - --> 3/2 - 5.39240280e+01 M1, E2 3.52328484e-01 3.63192024e-01 9.28144517e-05 2.35155057e-05 5 -- 4 5/2 - --> 1/2 - 7.00002772e+00 E2 -5.34522484e-01 -5.34522484e-01 -6.17213400e-01 -6.17213400e-01 7 -- 1 3/2 - --> 1/2 + 1.27214631e+02 E1, M2 4.99752802e-01 4.99801040e-01 0.00000000e+00 0.00000000e+00 7 -- 2 3/2 - --> 1/2 - 1.11084755e+02 M1, E2 5.41164950e-01 5.75979738e-01 0.00000000e+00 0.00000000e+00 7 -- 3 3/2 - --> 3/2 - 9.75668782e+01 M1, E2 -4.60669102e-01 -4.86372749e-01 0.00000000e+00 0.00000000e+00 7 -- 4 3/2 - --> 1/2 - 5.06428780e+01 M1, E2 4.74511847e-01 4.86208093e-01 0.00000000e+00 0.00000000e+00 7 -- 5 3/2 - --> 5/2 - 4.36428502e+01 M1, E2 1.11844006e-01 8.79043187e-02 0.00000000e+00 0.00000000e+00 7 -- 6 3/2 - --> 1/2 + 1.64925844e+01 E1, M2 4.99995223e-01 4.99960798e-01 0.00000000e+00 0.00000000e+00 10 -- 1 3/2 + --> 1/2 + 1.56715835e+02 M1, E2 4.92000829e-01 4.77093522e-01 0.00000000e+00 0.00000000e+00 10 -- 2 3/2 + --> 1/2 - 1.40585959e+02 E1, M2 5.00131012e-01 5.00119092e-01 0.00000000e+00 0.00000000e+00 10 -- 3 3/2 + --> 3/2 - 1.27068083e+02 E1, M2 -3.99789549e-01 -3.99815754e-01 0.00000000e+00 0.00000000e+00 10 -- 4 3/2 + --> 1/2 - 8.01440824e+01 E1, M2 5.00932239e-01 5.01547975e-01 0.00000000e+00 0.00000000e+00 10 -- 5 3/2 + --> 5/2 - 7.31440547e+01 E1, M2 9.99919729e-02 9.99935457e-02 0.00000000e+00 0.00000000e+00 10 -- 6 3/2 + --> 1/2 + 4.59937889e+01 M1, E2 4.92968529e-01 4.97662267e-01 0.00000000e+00 0.00000000e+00 10 -- 7 3/2 + --> 3/2 - 2.95012045e+01 E1, M2 -4.00011982e-01 -4.00009475e-01 0.00000000e+00 0.00000000e+00 10 -- 8 3/2 + --> 1/2 - 8.89807237e+00 E1, M2 5.00004478e-01 5.00052206e-01 0.00000000e+00 0.00000000e+00 10 -- 9 3/2 + --> 3/2 - 1.73345900e+00 E1, M2 -4.00000232e-01 -4.00000846e-01 0.00000000e+00 0.00000000e+00 11 -- 1 5/2 + --> 1/2 + 1.73009308e+02 E2 -5.34522484e-01 -5.34522484e-01 -6.17213400e-01 -6.17213400e-01 11 -- 2 5/2 + --> 1/2 - 1.56879432e+02 M2 -5.34522484e-01 -5.34522484e-01 -6.17213400e-01 -6.17213400e-01 11 -- 3 5/2 + --> 3/2 - 1.43361555e+02 E1, M2 3.74332416e-01 3.74330381e-01 5.44377050e-09 5.31168626e-09 11 -- 4 5/2 + --> 1/2 - 9.64375550e+01 M2 -5.34522484e-01 -5.34522484e-01 -6.17213400e-01 -6.17213400e-01 11 -- 5 5/2 + --> 5/2 - 8.94375273e+01 E1, M2 -4.27590594e-01 -4.27594873e-01 -2.89455691e-10 -2.06094727e-10 11 -- 6 5/2 + --> 1/2 + 6.22872615e+01 E2 -5.34522484e-01 -5.34522484e-01 -6.17213400e-01 -6.17213400e-01 11 -- 7 5/2 + --> 3/2 - 4.57946771e+01 E1, M2 3.74187911e-01 3.74209776e-01 9.63260702e-11 3.79986775e-10 11 -- 8 5/2 + --> 1/2 - 2.51915450e+01 M2 -5.34522484e-01 -5.34522484e-01 -6.17213400e-01 -6.17213400e-01 11 -- 9 5/2 + --> 3/2 - 1.80269316e+01 E1, M2 3.74170733e-01 3.74180593e-01 4.88728952e-12 4.32369780e-11 11 -- 10 5/2 + --> 3/2 + 1.62934726e+01 M1, E2 3.79458522e-01 3.72353578e-01 5.49817847e-06 6.43089860e-07 12 -- 1 1/2 + --> 1/2 + 1.88988424e+02 M1 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 12 -- 2 1/2 + --> 1/2 - 1.72858547e+02 E1 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 12 -- 3 1/2 + --> 3/2 - 1.59340671e+02 E1, M2 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 12 -- 4 1/2 + --> 1/2 - 1.12416671e+02 E1 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 12 -- 5 1/2 + --> 5/2 - 1.05416643e+02 M2 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 12 -- 6 1/2 + --> 1/2 + 7.82663774e+01 M1 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 12 -- 7 1/2 + --> 3/2 - 6.17737930e+01 E1, M2 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 12 -- 8 1/2 + --> 1/2 - 4.11706609e+01 E1 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 12 -- 9 1/2 + --> 3/2 - 3.40060475e+01 E1, M2 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 12 -- 10 1/2 + --> 3/2 + 3.22725885e+01 M1, E2 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 12 -- 11 1/2 + --> 5/2 + 1.59791159e+01 E2 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 13 -- 1 3/2 + --> 1/2 + 1.92724398e+02 M1, E2 6.15184459e-01 7.74042186e-01 0.00000000e+00 0.00000000e+00 13 -- 2 3/2 + --> 1/2 - 1.76594522e+02 E1, M2 5.01936723e-01 5.02599650e-01 0.00000000e+00 0.00000000e+00 13 -- 3 3/2 + --> 3/2 - 1.63076645e+02 E1, M2 -3.99554016e-01 -3.99545848e-01 0.00000000e+00 0.00000000e+00 13 -- 4 3/2 + --> 1/2 - 1.16152645e+02 E1, M2 4.99999001e-01 4.99998807e-01 0.00000000e+00 0.00000000e+00 13 -- 5 3/2 + --> 5/2 - 1.09152617e+02 E1, M2 9.98607837e-02 9.98797432e-02 0.00000000e+00 0.00000000e+00 13 -- 6 3/2 + --> 1/2 + 8.20023517e+01 M1, E2 6.47781009e-01 6.91202847e-01 0.00000000e+00 0.00000000e+00 13 -- 7 3/2 + --> 3/2 - 6.55097673e+01 E1, M2 -3.99986368e-01 -3.99986420e-01 0.00000000e+00 0.00000000e+00 13 -- 8 3/2 + --> 1/2 - 4.49066352e+01 E1, M2 5.00003122e-01 5.00005218e-01 0.00000000e+00 0.00000000e+00 13 -- 9 3/2 + --> 3/2 - 3.77420218e+01 E1, M2 -3.99975868e-01 -4.00234058e-01 0.00000000e+00 0.00000000e+00 13 -- 10 3/2 + --> 3/2 + 3.60085628e+01 M1, E2 -4.14244950e-01 -3.83181917e-01 0.00000000e+00 0.00000000e+00 13 -- 11 3/2 + --> 5/2 + 1.97150902e+01 M1, E2 1.06394345e-01 9.47560729e-02 0.00000000e+00 0.00000000e+00 13 -- 12 3/2 + --> 1/2 + 3.73597428e+00 M1, E2 5.12720524e-01 4.98598389e-01 0.00000000e+00 0.00000000e+00 14 -- 1 5/2 + --> 1/2 + 2.40768494e+02 E2 -5.34522484e-01 -5.34522484e-01 -6.17213400e-01 -6.17213400e-01 14 -- 2 5/2 + --> 1/2 - 2.24638618e+02 M2 -5.34522484e-01 -5.34522484e-01 -6.17213400e-01 -6.17213400e-01 14 -- 3 5/2 + --> 3/2 - 2.11120741e+02 E1, M2 3.72739713e-01 3.73467956e-01 3.98277041e-07 9.53828391e-08 14 -- 4 5/2 + --> 1/2 - 1.64196741e+02 M2 -5.34522484e-01 -5.34522484e-01 -6.17213400e-01 -6.17213400e-01 14 -- 5 5/2 + --> 5/2 - 1.57196713e+02 E1, M2 -4.27419966e-01 -4.27437060e-01 -1.51229332e-08 -1.26249538e-08 14 -- 6 5/2 + --> 1/2 + 1.30046448e+02 E2 -5.34522484e-01 -5.34522484e-01 -6.17213400e-01 -6.17213400e-01 14 -- 7 5/2 + --> 3/2 - 1.13553863e+02 E1, M2 3.74217547e-01 3.74222420e-01 5.25927720e-10 6.29529980e-10 14 -- 8 5/2 + --> 1/2 - 9.29507310e+01 M2 -5.34522484e-01 -5.34522484e-01 -6.17213400e-01 -6.17213400e-01 14 -- 9 5/2 + --> 3/2 - 8.57861177e+01 E1, M2 3.74079821e-01 3.74051397e-01 1.44637414e-09 2.56162369e-09 14 -- 10 5/2 + --> 3/2 + 8.40526586e+01 M1, E2 4.20619618e-01 4.34775579e-01 4.29379106e-04 7.34609034e-04 14 -- 11 5/2 + --> 5/2 + 6.77591860e+01 M1, E2 -4.50732025e-01 -4.45598163e-01 -2.12147837e-04 -1.27524417e-04 14 -- 12 5/2 + --> 1/2 + 5.17800701e+01 E2 -5.34522484e-01 -5.34522484e-01 -6.17213400e-01 -6.17213400e-01 14 -- 13 5/2 + --> 3/2 + 4.80440959e+01 M1, E2 3.56764269e-01 3.67500506e-01 5.90160294e-05 8.68667278e-06 15 -- 1 3/2 + --> 1/2 + 2.63963637e+02 M1, E2 4.91873787e-01 9.10295838e-01 0.00000000e+00 0.00000000e+00 15 -- 2 3/2 + --> 1/2 - 2.47833760e+02 E1, M2 4.98344130e-01 4.99051887e-01 0.00000000e+00 0.00000000e+00 15 -- 3 3/2 + --> 3/2 - 2.34315884e+02 E1, M2 -4.03686516e-01 -4.02016941e-01 0.00000000e+00 0.00000000e+00 15 -- 4 3/2 + --> 1/2 - 1.87391884e+02 E1, M2 4.99667771e-01 4.99768869e-01 0.00000000e+00 0.00000000e+00 15 -- 5 3/2 + --> 5/2 - 1.80391856e+02 E1, M2 9.93804821e-02 9.94265989e-02 0.00000000e+00 0.00000000e+00 15 -- 6 3/2 + --> 1/2 + 1.53241590e+02 M1, E2 5.75356491e-01 8.42976098e-01 0.00000000e+00 0.00000000e+00 15 -- 7 3/2 + --> 3/2 - 1.36749006e+02 E1, M2 -3.99692985e-01 -3.99722975e-01 0.00000000e+00 0.00000000e+00 15 -- 8 3/2 + --> 1/2 - 1.16145874e+02 E1, M2 4.99908233e-01 4.99896049e-01 0.00000000e+00 0.00000000e+00 15 -- 9 3/2 + --> 3/2 - 1.08981260e+02 E1, M2 -4.00004846e-01 -4.00005420e-01 0.00000000e+00 0.00000000e+00 15 -- 10 3/2 + --> 3/2 + 1.07247801e+02 M1, E2 -3.79873748e-01 -3.62666199e-01 0.00000000e+00 0.00000000e+00 15 -- 11 3/2 + --> 5/2 + 9.09543288e+01 M1, E2 1.79701384e-01 2.16956844e-01 0.00000000e+00 0.00000000e+00 15 -- 12 3/2 + --> 1/2 + 7.49752129e+01 M1, E2 5.23112425e-01 5.22114397e-01 0.00000000e+00 0.00000000e+00 15 -- 13 3/2 + --> 3/2 + 7.12392386e+01 M1, E2 -4.47583426e-01 -4.46765729e-01 0.00000000e+00 0.00000000e+00 15 -- 14 3/2 + --> 5/2 + 2.31951428e+01 M1, E2 1.02671841e-01 1.01169098e-01 0.00000000e+00 0.00000000e+00 16 -- 1 1/2 + --> 1/2 + 2.84883995e+02 M1 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 16 -- 2 1/2 + --> 1/2 - 2.68754119e+02 E1 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 16 -- 3 1/2 + --> 3/2 - 2.55236243e+02 E1, M2 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 16 -- 4 1/2 + --> 1/2 - 2.08312243e+02 E1 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 16 -- 5 1/2 + --> 5/2 - 2.01312215e+02 M2 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 16 -- 6 1/2 + --> 1/2 + 1.74161949e+02 M1 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 16 -- 7 1/2 + --> 3/2 - 1.57669365e+02 E1, M2 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 16 -- 8 1/2 + --> 1/2 - 1.37066233e+02 E1 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 16 -- 9 1/2 + --> 3/2 - 1.29901619e+02 E1, M2 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 16 -- 10 1/2 + --> 3/2 + 1.28168160e+02 M1, E2 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 16 -- 11 1/2 + --> 5/2 + 1.11874688e+02 E2 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 16 -- 12 1/2 + --> 1/2 + 9.58955717e+01 M1 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 16 -- 13 1/2 + --> 3/2 + 9.21595975e+01 M1, E2 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 16 -- 14 1/2 + --> 5/2 + 4.41155016e+01 E2 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 16 -- 15 1/2 + --> 3/2 + 2.09203588e+01 M1, E2 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 --------------------------------------------------------------------------------------------------------------------------------------------------------- PhotoEmission lifetimes (as derived from these computations): --------------------------------------------------------------------------------------------------------- Level J^P Level energy Used Gauge Lifetime Decay widths [eV] [a.u.] [sec] [eV] --------------------------------------------------------------------------------------------------------- 5 5/2 - -2.634280e+04 Coulomb 3.687567e+10 8.919798e-07 7.379225e-10 Babushkin 3.688190e+10 8.921305e-07 7.377978e-10 7 3/2 - -2.629916e+04 Coulomb 6.725655e+06 1.626858e-10 4.045909e-06 Babushkin 4.382664e+06 1.060116e-10 6.208868e-06 10 3/2 + -2.626966e+04 Coulomb 2.135879e+06 5.166443e-11 1.274014e-05 Babushkin 1.707361e+06 4.129910e-11 1.593768e-05 11 5/2 + -2.625337e+04 Coulomb 2.184152e+06 5.283210e-11 1.245856e-05 Babushkin 2.035102e+06 4.922675e-11 1.337102e-05 12 1/2 + -2.623739e+04 Coulomb 2.477730e+06 5.993342e-11 1.098239e-05 Babushkin 2.208341e+06 5.341721e-11 1.232209e-05 13 3/2 + -2.623365e+04 Coulomb 2.723086e+06 6.586831e-11 9.992847e-06 Babushkin 3.598951e+06 8.705446e-11 7.560922e-06 14 5/2 + -2.618561e+04 Coulomb 1.396717e+06 3.378497e-11 1.948239e-05 Babushkin 1.429990e+06 3.458981e-11 1.902907e-05 15 3/2 + -2.616241e+04 Coulomb 1.347199e+06 3.258718e-11 2.019850e-05 Babushkin 1.383601e+06 3.346771e-11 1.966707e-05 16 1/2 + -2.614149e+04 Coulomb 2.062761e+06 4.989580e-11 1.319173e-05 Babushkin 1.458866e+06 3.528828e-11 1.865242e-05 --------------------------------------------------------------------------------------------------------- testModule_PhotoEmission():: [OK] Test the module PhotoExcitation ... (Re-) Define the standard grid with 392 grid points. >>> include Configuration: 1s_1/2^1 2s_1/2^2 >>> include Configuration: 1s_1/2^1 2s_1/2^1 2p_1/2^0 2p_3/2^1 >>> include Configuration: 1s_1/2^1 2s_1/2^1 2p_1/2^1 2p_3/2^0 >>> include Configuration: 1s_1/2^1 2p_1/2^0 2p_3/2^2 >>> include Configuration: 1s_1/2^1 2p_1/2^1 2p_3/2^1 >>> include Configuration: 1s_1/2^1 2p_1/2^2 2p_3/2^0 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -6.59572821e+02 -6.59583512e+02 +1.62080606e-05 2 2s_1/2 -1.65624908e+02 -1.65626275e+02 +8.25310719e-06 3 3s_1/2 -7.32848259e+01 -7.32847802e+01 -6.24575804e-07 4 4s_1/2 -4.10942725e+01 -4.10855060e+01 -2.13326091e-04 5 5s_1/2 -2.63079944e+01 -2.62329647e+01 -2.85197191e-03 6 6s_1/2 -1.96397837e+01 -1.81861550e+01 -7.40144998e-02 7 7s_1/2 -1.73262904e+01 -1.33439712e+01 -2.29842575e-01 : : 57 57s_1/2 +3.77087874e+08 -1.99688825e-01 +1.00000000e+00 58 58s_1/2 +7.94410056e+08 -1.92858369e-01 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -1.65626269e+02 -1.65626275e+02 +3.51639247e-08 2 3p_1/2 -7.32849532e+01 -7.32847802e+01 -2.36117638e-06 3 4p_1/2 -4.10886914e+01 -4.10855060e+01 -7.75246638e-05 4 5p_1/2 -2.62516682e+01 -2.62329647e+01 -7.12466884e-04 5 6p_1/2 -1.83144605e+01 -1.81861550e+01 -7.00569567e-03 6 7p_1/2 -1.45569913e+01 -1.33439712e+01 -8.33290360e-02 7 8p_1/2 -1.22267253e+01 -1.02061694e+01 -1.65257327e-01 : : 56 57p_1/2 +3.17886794e+08 -1.99688825e-01 +1.00000000e+00 57 58p_1/2 +6.66304240e+08 -1.92858369e-01 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -1.62704880e+02 -1.62704858e+02 -1.31660500e-07 2 3p_3/2 -7.24182139e+01 -7.24179626e+01 -3.47026461e-06 3 4p_3/2 -4.07287311e+01 -4.07203638e+01 -2.05439065e-04 4 5p_3/2 -2.61993088e+01 -2.60463105e+01 -5.83978247e-03 5 6p_3/2 -2.23540987e+01 -1.80782839e+01 -1.91276545e-01 6 7p_3/2 -1.76953851e+01 -1.32761162e+01 -2.49741325e-01 7 8p_3/2 -1.27528151e+01 -1.01607532e+01 -2.03254098e-01 : : 56 57p_3/2 +2.71566962e+08 -1.99564124e-01 +1.00000000e+00 57 58p_3/2 +5.17247170e+08 -1.92740010e-01 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -6.3041907e+02; self-cons'cy = 2.2600e-02 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.4997690e+02; self-cons'cy = 4.9582e-02 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.4788974e+02; self-cons'cy = 5.6573e-02 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.4525770e+02; self-cons'cy = 5.6654e-02 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -6.3095307e+02; self-cons'cy = 4.2335e-04 [2.8318e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.5014962e+02; self-cons'cy = 5.7550e-04 [2.8318e-03 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.4810272e+02; self-cons'cy = 7.1955e-04 [2.3512e-03 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.4546409e+02; self-cons'cy = 7.0992e-04 [5.5036e-03 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -6.3094151e+02; self-cons'cy = 9.1573e-06 [5.6101e-05 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.5014605e+02; self-cons'cy = 1.1869e-05 [5.6101e-05 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.4809831e+02; self-cons'cy = 1.4887e-05 [4.6888e-05 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.4545983e+02; self-cons'cy = 1.4665e-05 [1.0948e-04 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -6.3094153e+02; self-cons'cy = 1.1043e-08 [5.9942e-08 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.5014606e+02; self-cons'cy = 1.2714e-08 [5.9942e-08 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.4809832e+02; self-cons'cy = 1.5944e-08 [4.9700e-08 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.4545983e+02; self-cons'cy = 1.5649e-08 [1.1551e-07 for sym-block kappa = -2] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 614.1 a.u.; outermost orbital reaches 0.63 a.u., largest extent/box = 0.001 (2s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 4 x 4 for the symmetry 1/2^+ ...> Compute CI matrix of dimension 3 x 3 for the symmetry 1/2^- ...> Compute CI matrix of dimension 3 x 3 for the symmetry 3/2^+ ...> Compute CI matrix of dimension 3 x 3 for the symmetry 3/2^- ...> Compute CI matrix of dimension 2 x 2 for the symmetry 5/2^+ ...> Compute CI matrix of dimension 1 x 1 for the symmetry 5/2^- ... ... done. ... done. ... done. ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 1/2 + -9.711513570429e+02 -2.642637446034e+04 -2.642637446034e+04 0.000000000e+00 0.000000000e+00 2 1/2 - -9.705585950234e+02 -2.641024458421e+04 -2.641024458421e+04 1.612987613e+01 1.612987613e+01 3 3/2 - -9.700618222271e+02 -2.639672670789e+04 -2.639672670789e+04 1.351787632e+01 2.964775245e+01 4 1/2 - -9.683373970101e+02 -2.634980270764e+04 -2.634980270764e+04 4.692400024e+01 7.657175270e+01 5 5/2 - -9.680801507340e+02 -2.634280267992e+04 -2.634280267992e+04 7.000027721e+00 8.357178042e+01 6 1/2 + -9.670823968594e+02 -2.631565241409e+04 -2.631565241409e+04 2.715026583e+01 1.107220463e+02 7 3/2 - -9.664763055566e+02 -2.629915982968e+04 -2.629915982968e+04 1.649258440e+01 1.272146307e+02 8 1/2 - -9.657191544116e+02 -2.627855669760e+04 -2.627855669760e+04 2.060313208e+01 1.478177627e+02 9 3/2 - -9.654558597244e+02 -2.627139208423e+04 -2.627139208423e+04 7.164613370e+00 1.549823761e+02 10 3/2 + -9.653921562804e+02 -2.626965862523e+04 -2.626965862523e+04 1.733459005e+00 1.567158351e+02 11 5/2 + -9.647933822011e+02 -2.625336515261e+04 -2.625336515261e+04 1.629347261e+01 1.730093077e+02 12 1/2 + -9.642061605179e+02 -2.623738603671e+04 -2.623738603671e+04 1.597911590e+01 1.889884236e+02 13 3/2 + -9.640688659942e+02 -2.623365006243e+04 -2.623365006243e+04 3.735974283e+00 1.927243979e+02 14 5/2 + -9.623032780223e+02 -2.618560596658e+04 -2.618560596658e+04 4.804409585e+01 2.407684938e+02 15 3/2 + -9.614508722403e+02 -2.616241082380e+04 -2.616241082380e+04 2.319514278e+01 2.639636365e+02 16 1/2 + -9.606820632274e+02 -2.614149046497e+04 -2.614149046497e+04 2.092035883e+01 2.848839954e+02 (Re-) Define the standard grid with 392 grid points. >>> include Configuration: 1s_1/2^1 2s_1/2^2 >>> include Configuration: 1s_1/2^1 2s_1/2^1 2p_1/2^0 2p_3/2^1 >>> include Configuration: 1s_1/2^1 2s_1/2^1 2p_1/2^1 2p_3/2^0 >>> include Configuration: 1s_1/2^1 2p_1/2^0 2p_3/2^2 >>> include Configuration: 1s_1/2^1 2p_1/2^1 2p_3/2^1 >>> include Configuration: 1s_1/2^1 2p_1/2^2 2p_3/2^0 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -6.59572821e+02 -6.59583512e+02 +1.62080606e-05 2 2s_1/2 -1.65624908e+02 -1.65626275e+02 +8.25310719e-06 3 3s_1/2 -7.32848259e+01 -7.32847802e+01 -6.24575804e-07 4 4s_1/2 -4.10942725e+01 -4.10855060e+01 -2.13326091e-04 5 5s_1/2 -2.63079944e+01 -2.62329647e+01 -2.85197191e-03 6 6s_1/2 -1.96397837e+01 -1.81861550e+01 -7.40144998e-02 7 7s_1/2 -1.73262904e+01 -1.33439712e+01 -2.29842575e-01 : : 57 57s_1/2 +3.77087874e+08 -1.99688825e-01 +1.00000000e+00 58 58s_1/2 +7.94410056e+08 -1.92858369e-01 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -1.65626269e+02 -1.65626275e+02 +3.51639247e-08 2 3p_1/2 -7.32849532e+01 -7.32847802e+01 -2.36117638e-06 3 4p_1/2 -4.10886914e+01 -4.10855060e+01 -7.75246638e-05 4 5p_1/2 -2.62516682e+01 -2.62329647e+01 -7.12466884e-04 5 6p_1/2 -1.83144605e+01 -1.81861550e+01 -7.00569567e-03 6 7p_1/2 -1.45569913e+01 -1.33439712e+01 -8.33290360e-02 7 8p_1/2 -1.22267253e+01 -1.02061694e+01 -1.65257327e-01 : : 56 57p_1/2 +3.17886794e+08 -1.99688825e-01 +1.00000000e+00 57 58p_1/2 +6.66304240e+08 -1.92858369e-01 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -1.62704880e+02 -1.62704858e+02 -1.31660500e-07 2 3p_3/2 -7.24182139e+01 -7.24179626e+01 -3.47026461e-06 3 4p_3/2 -4.07287311e+01 -4.07203638e+01 -2.05439065e-04 4 5p_3/2 -2.61993088e+01 -2.60463105e+01 -5.83978247e-03 5 6p_3/2 -2.23540987e+01 -1.80782839e+01 -1.91276545e-01 6 7p_3/2 -1.76953851e+01 -1.32761162e+01 -2.49741325e-01 7 8p_3/2 -1.27528151e+01 -1.01607532e+01 -2.03254098e-01 : : 56 57p_3/2 +2.71566962e+08 -1.99564124e-01 +1.00000000e+00 57 58p_3/2 +5.17247170e+08 -1.92740010e-01 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -6.3041907e+02; self-cons'cy = 2.2600e-02 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.4997690e+02; self-cons'cy = 4.9582e-02 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.4788974e+02; self-cons'cy = 5.6573e-02 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.4525770e+02; self-cons'cy = 5.6654e-02 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -6.3095307e+02; self-cons'cy = 4.2335e-04 [2.8318e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.5014962e+02; self-cons'cy = 5.7550e-04 [2.8318e-03 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.4810272e+02; self-cons'cy = 7.1955e-04 [2.3512e-03 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.4546409e+02; self-cons'cy = 7.0992e-04 [5.5036e-03 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -6.3094151e+02; self-cons'cy = 9.1573e-06 [5.6101e-05 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.5014605e+02; self-cons'cy = 1.1869e-05 [5.6101e-05 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.4809831e+02; self-cons'cy = 1.4887e-05 [4.6888e-05 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.4545983e+02; self-cons'cy = 1.4665e-05 [1.0948e-04 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -6.3094153e+02; self-cons'cy = 1.1043e-08 [5.9942e-08 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.5014606e+02; self-cons'cy = 1.2714e-08 [5.9942e-08 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.4809832e+02; self-cons'cy = 1.5944e-08 [4.9700e-08 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.4545983e+02; self-cons'cy = 1.5649e-08 [1.1551e-07 for sym-block kappa = -2] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 614.1 a.u.; outermost orbital reaches 0.63 a.u., largest extent/box = 0.001 (2s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 4 x 4 for the symmetry 1/2^+ ...> Compute CI matrix of dimension 3 x 3 for the symmetry 1/2^- ...> Compute CI matrix of dimension 3 x 3 for the symmetry 3/2^+ ...> Compute CI matrix of dimension 3 x 3 for the symmetry 3/2^- ...> Compute CI matrix of dimension 2 x 2 for the symmetry 5/2^+ ...> Compute CI matrix of dimension 1 x 1 for the symmetry 5/2^- ... ... done. ... done. ... done. ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 1/2 + -9.711513570429e+02 -2.642637446034e+04 -2.642637446034e+04 0.000000000e+00 0.000000000e+00 2 1/2 - -9.705585950234e+02 -2.641024458421e+04 -2.641024458421e+04 1.612987613e+01 1.612987613e+01 3 3/2 - -9.700618222271e+02 -2.639672670789e+04 -2.639672670789e+04 1.351787632e+01 2.964775245e+01 4 1/2 - -9.683373970101e+02 -2.634980270764e+04 -2.634980270764e+04 4.692400024e+01 7.657175270e+01 5 5/2 - -9.680801507340e+02 -2.634280267992e+04 -2.634280267992e+04 7.000027721e+00 8.357178042e+01 6 1/2 + -9.670823968594e+02 -2.631565241409e+04 -2.631565241409e+04 2.715026583e+01 1.107220463e+02 7 3/2 - -9.664763055566e+02 -2.629915982968e+04 -2.629915982968e+04 1.649258440e+01 1.272146307e+02 8 1/2 - -9.657191544116e+02 -2.627855669760e+04 -2.627855669760e+04 2.060313208e+01 1.478177627e+02 9 3/2 - -9.654558597244e+02 -2.627139208423e+04 -2.627139208423e+04 7.164613370e+00 1.549823761e+02 10 3/2 + -9.653921562804e+02 -2.626965862523e+04 -2.626965862523e+04 1.733459005e+00 1.567158351e+02 11 5/2 + -9.647933822011e+02 -2.625336515261e+04 -2.625336515261e+04 1.629347261e+01 1.730093077e+02 12 1/2 + -9.642061605179e+02 -2.623738603671e+04 -2.623738603671e+04 1.597911590e+01 1.889884236e+02 13 3/2 + -9.640688659942e+02 -2.623365006243e+04 -2.623365006243e+04 3.735974283e+00 1.927243979e+02 14 5/2 + -9.623032780223e+02 -2.618560596658e+04 -2.618560596658e+04 4.804409585e+01 2.407684938e+02 15 3/2 + -9.614508722403e+02 -2.616241082380e+04 -2.616241082380e+04 2.319514278e+01 2.639636365e+02 16 1/2 + -9.606820632274e+02 -2.614149046497e+04 -2.614149046497e+04 2.092035883e+01 2.848839954e+02 PhotoExcitation.computeLines(): The computation of the excitation cross sections, etc. starts now ... ----------------------------------------------------------------------------------------------------- Selected photo-excitation lines: ------------------------------------------------------------------------------------------------------------------------ i-level-f i--J^P--f Energy List of multipoles [eV] ------------------------------------------------------------------------------------------------------------------------ 1 -- 2 1/2 + --> 1/2 - 1.61298761e+01 E1(Coulomb), E1(Babushkin) 1 -- 3 1/2 + --> 3/2 - 2.96477525e+01 E1(Coulomb), E1(Babushkin) 1 -- 4 1/2 + --> 1/2 - 7.65717527e+01 E1(Coulomb), E1(Babushkin) 1 -- 6 1/2 + --> 1/2 + 1.10722046e+02 M1(Magnetic) 1 -- 7 1/2 + --> 3/2 - 1.27214631e+02 E1(Coulomb), E1(Babushkin) 1 -- 8 1/2 + --> 1/2 - 1.47817763e+02 E1(Coulomb), E1(Babushkin) 1 -- 9 1/2 + --> 3/2 - 1.54982376e+02 E1(Coulomb), E1(Babushkin) 1 -- 10 1/2 + --> 3/2 + 1.56715835e+02 M1(Magnetic) 1 -- 12 1/2 + --> 1/2 + 1.88988424e+02 M1(Magnetic) 1 -- 13 1/2 + --> 3/2 + 1.92724398e+02 M1(Magnetic) 1 -- 15 1/2 + --> 3/2 + 2.63963637e+02 M1(Magnetic) 1 -- 16 1/2 + --> 1/2 + 2.84883995e+02 M1(Magnetic) 2 -- 3 1/2 - --> 3/2 - 1.35178763e+01 M1(Magnetic) 2 -- 4 1/2 - --> 1/2 - 6.04418766e+01 M1(Magnetic) 2 -- 6 1/2 - --> 1/2 + 9.45921701e+01 E1(Coulomb), E1(Babushkin) 2 -- 7 1/2 - --> 3/2 - 1.11084755e+02 M1(Magnetic) 2 -- 8 1/2 - --> 1/2 - 1.31687887e+02 M1(Magnetic) 2 -- 9 1/2 - --> 3/2 - 1.38852500e+02 M1(Magnetic) 2 -- 10 1/2 - --> 3/2 + 1.40585959e+02 E1(Coulomb), E1(Babushkin) 2 -- 12 1/2 - --> 1/2 + 1.72858547e+02 E1(Coulomb), E1(Babushkin) 2 -- 13 1/2 - --> 3/2 + 1.76594522e+02 E1(Coulomb), E1(Babushkin) 2 -- 15 1/2 - --> 3/2 + 2.47833760e+02 E1(Coulomb), E1(Babushkin) 2 -- 16 1/2 - --> 1/2 + 2.68754119e+02 E1(Coulomb), E1(Babushkin) 3 -- 4 3/2 - --> 1/2 - 4.69240002e+01 M1(Magnetic) 3 -- 5 3/2 - --> 5/2 - 5.39240280e+01 M1(Magnetic) 3 -- 6 3/2 - --> 1/2 + 8.10742938e+01 E1(Coulomb), E1(Babushkin) 3 -- 7 3/2 - --> 3/2 - 9.75668782e+01 M1(Magnetic) 3 -- 8 3/2 - --> 1/2 - 1.18170010e+02 M1(Magnetic) 3 -- 9 3/2 - --> 3/2 - 1.25334624e+02 M1(Magnetic) 3 -- 10 3/2 - --> 3/2 + 1.27068083e+02 E1(Coulomb), E1(Babushkin) 3 -- 11 3/2 - --> 5/2 + 1.43361555e+02 E1(Coulomb), E1(Babushkin) 3 -- 12 3/2 - --> 1/2 + 1.59340671e+02 E1(Coulomb), E1(Babushkin) 3 -- 13 3/2 - --> 3/2 + 1.63076645e+02 E1(Coulomb), E1(Babushkin) 3 -- 14 3/2 - --> 5/2 + 2.11120741e+02 E1(Coulomb), E1(Babushkin) 3 -- 15 3/2 - --> 3/2 + 2.34315884e+02 E1(Coulomb), E1(Babushkin) 3 -- 16 3/2 - --> 1/2 + 2.55236243e+02 E1(Coulomb), E1(Babushkin) 4 -- 6 1/2 - --> 1/2 + 3.41502936e+01 E1(Coulomb), E1(Babushkin) 4 -- 7 1/2 - --> 3/2 - 5.06428780e+01 M1(Magnetic) 4 -- 8 1/2 - --> 1/2 - 7.12460100e+01 M1(Magnetic) 4 -- 9 1/2 - --> 3/2 - 7.84106234e+01 M1(Magnetic) 4 -- 10 1/2 - --> 3/2 + 8.01440824e+01 E1(Coulomb), E1(Babushkin) 4 -- 12 1/2 - --> 1/2 + 1.12416671e+02 E1(Coulomb), E1(Babushkin) 4 -- 13 1/2 - --> 3/2 + 1.16152645e+02 E1(Coulomb), E1(Babushkin) 4 -- 15 1/2 - --> 3/2 + 1.87391884e+02 E1(Coulomb), E1(Babushkin) 4 -- 16 1/2 - --> 1/2 + 2.08312243e+02 E1(Coulomb), E1(Babushkin) 5 -- 7 5/2 - --> 3/2 - 4.36428502e+01 M1(Magnetic) 5 -- 9 5/2 - --> 3/2 - 7.14105957e+01 M1(Magnetic) 5 -- 10 5/2 - --> 3/2 + 7.31440547e+01 E1(Coulomb), E1(Babushkin) 5 -- 11 5/2 - --> 5/2 + 8.94375273e+01 E1(Coulomb), E1(Babushkin) 5 -- 13 5/2 - --> 3/2 + 1.09152617e+02 E1(Coulomb), E1(Babushkin) 5 -- 14 5/2 - --> 5/2 + 1.57196713e+02 E1(Coulomb), E1(Babushkin) 5 -- 15 5/2 - --> 3/2 + 1.80391856e+02 E1(Coulomb), E1(Babushkin) 6 -- 7 1/2 + --> 3/2 - 1.64925844e+01 E1(Coulomb), E1(Babushkin) 6 -- 8 1/2 + --> 1/2 - 3.70957165e+01 E1(Coulomb), E1(Babushkin) 6 -- 9 1/2 + --> 3/2 - 4.42603299e+01 E1(Coulomb), E1(Babushkin) 6 -- 10 1/2 + --> 3/2 + 4.59937889e+01 M1(Magnetic) 6 -- 12 1/2 + --> 1/2 + 7.82663774e+01 M1(Magnetic) 6 -- 13 1/2 + --> 3/2 + 8.20023517e+01 M1(Magnetic) 6 -- 15 1/2 + --> 3/2 + 1.53241590e+02 M1(Magnetic) 6 -- 16 1/2 + --> 1/2 + 1.74161949e+02 M1(Magnetic) 7 -- 8 3/2 - --> 1/2 - 2.06031321e+01 M1(Magnetic) 7 -- 9 3/2 - --> 3/2 - 2.77677455e+01 M1(Magnetic) 7 -- 10 3/2 - --> 3/2 + 2.95012045e+01 E1(Coulomb), E1(Babushkin) 7 -- 11 3/2 - --> 5/2 + 4.57946771e+01 E1(Coulomb), E1(Babushkin) 7 -- 12 3/2 - --> 1/2 + 6.17737930e+01 E1(Coulomb), E1(Babushkin) 7 -- 13 3/2 - --> 3/2 + 6.55097673e+01 E1(Coulomb), E1(Babushkin) 7 -- 14 3/2 - --> 5/2 + 1.13553863e+02 E1(Coulomb), E1(Babushkin) 7 -- 15 3/2 - --> 3/2 + 1.36749006e+02 E1(Coulomb), E1(Babushkin) 7 -- 16 3/2 - --> 1/2 + 1.57669365e+02 E1(Coulomb), E1(Babushkin) 8 -- 9 1/2 - --> 3/2 - 7.16461337e+00 M1(Magnetic) 8 -- 10 1/2 - --> 3/2 + 8.89807237e+00 E1(Coulomb), E1(Babushkin) 8 -- 12 1/2 - --> 1/2 + 4.11706609e+01 E1(Coulomb), E1(Babushkin) 8 -- 13 1/2 - --> 3/2 + 4.49066352e+01 E1(Coulomb), E1(Babushkin) 8 -- 15 1/2 - --> 3/2 + 1.16145874e+02 E1(Coulomb), E1(Babushkin) 8 -- 16 1/2 - --> 1/2 + 1.37066233e+02 E1(Coulomb), E1(Babushkin) 9 -- 10 3/2 - --> 3/2 + 1.73345900e+00 E1(Coulomb), E1(Babushkin) 9 -- 11 3/2 - --> 5/2 + 1.80269316e+01 E1(Coulomb), E1(Babushkin) 9 -- 12 3/2 - --> 1/2 + 3.40060475e+01 E1(Coulomb), E1(Babushkin) 9 -- 13 3/2 - --> 3/2 + 3.77420218e+01 E1(Coulomb), E1(Babushkin) 9 -- 14 3/2 - --> 5/2 + 8.57861177e+01 E1(Coulomb), E1(Babushkin) 9 -- 15 3/2 - --> 3/2 + 1.08981260e+02 E1(Coulomb), E1(Babushkin) 9 -- 16 3/2 - --> 1/2 + 1.29901619e+02 E1(Coulomb), E1(Babushkin) 10 -- 11 3/2 + --> 5/2 + 1.62934726e+01 M1(Magnetic) 10 -- 12 3/2 + --> 1/2 + 3.22725885e+01 M1(Magnetic) 10 -- 13 3/2 + --> 3/2 + 3.60085628e+01 M1(Magnetic) 10 -- 14 3/2 + --> 5/2 + 8.40526586e+01 M1(Magnetic) 10 -- 15 3/2 + --> 3/2 + 1.07247801e+02 M1(Magnetic) 10 -- 16 3/2 + --> 1/2 + 1.28168160e+02 M1(Magnetic) 11 -- 13 5/2 + --> 3/2 + 1.97150902e+01 M1(Magnetic) 11 -- 14 5/2 + --> 5/2 + 6.77591860e+01 M1(Magnetic) 11 -- 15 5/2 + --> 3/2 + 9.09543288e+01 M1(Magnetic) 12 -- 13 1/2 + --> 3/2 + 3.73597428e+00 M1(Magnetic) 12 -- 15 1/2 + --> 3/2 + 7.49752129e+01 M1(Magnetic) 12 -- 16 1/2 + --> 1/2 + 9.58955717e+01 M1(Magnetic) 13 -- 14 3/2 + --> 5/2 + 4.80440959e+01 M1(Magnetic) 13 -- 15 3/2 + --> 3/2 + 7.12392386e+01 M1(Magnetic) 13 -- 16 3/2 + --> 1/2 + 9.21595975e+01 M1(Magnetic) 14 -- 15 5/2 + --> 3/2 + 2.31951428e+01 M1(Magnetic) 15 -- 16 3/2 + --> 1/2 + 2.09203588e+01 M1(Magnetic) ------------------------------------------------------------------------------------------------------------------------ Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [2-1] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [2-1] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [3-1] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [3-1] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [4-1] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [4-1] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [6-1] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [7-1] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [7-1] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [8-1] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [8-1] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [9-1] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [9-1] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-1] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-1] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-1] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-1] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-1] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [3-2] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [4-2] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [6-2] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [6-2] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [7-2] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [8-2] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [9-2] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-2] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-2] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-2] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-2] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-2] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-2] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-2] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-2] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-2] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-2] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [4-3] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [5-3] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [6-3] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [6-3] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [7-3] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [8-3] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [9-3] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-3] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-3] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [11-3] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [11-3] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-3] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-3] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-3] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-3] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-3] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-3] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-3] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-3] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-3] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-3] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [6-4] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [6-4] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [7-4] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [8-4] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [9-4] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-4] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-4] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-4] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-4] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-4] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-4] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-4] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-4] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-4] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-4] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [7-5] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [9-5] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-5] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-5] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [11-5] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [11-5] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-5] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-5] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-5] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-5] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-5] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-5] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [7-6] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [7-6] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [8-6] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [8-6] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [9-6] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [9-6] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-6] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-6] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-6] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-6] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-6] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [8-7] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [9-7] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-7] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-7] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [11-7] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [11-7] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-7] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-7] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-7] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-7] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-7] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-7] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-7] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-7] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-7] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-7] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [9-8] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-8] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-8] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-8] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-8] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-8] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-8] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-8] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-8] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-8] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-8] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-9] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [10-9] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [11-9] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [11-9] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-9] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-9] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-9] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-9] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-9] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-9] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-9] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-9] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-9] ... done. Compute radiative E1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-9] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [11-10] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [12-10] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-10] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-10] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-10] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-10] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-11] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-11] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-11] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [13-12] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-12] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-12] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [14-13] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-13] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-13] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [15-14] ... done. Compute radiative M1 matrix of dimension 16 x 16 in the initial- and final-state bases for the transition [16-15] ... done. Photoexcitation resonance strength as derived from oscillator strength: f_ik is the PLAIN absorption oscillator strength, i.e. it carries the statistical weight 1/(2J_i+1) of the initial level; multiply by (2J_i+1) to obtain the weighted g*f. S = int sigma dE = 2 pi^2 alpha f_ik is the integrated (resonance) strength. -------------------------------------------------------------------------------------------------------------------------- i-level-f i--J^P--f Energy Multipoles Cou -- f_ik -- Bab Cou -- S -- Bab [eV] absorption [Mb eV] -------------------------------------------------------------------------------------------------------------------------- 1 -- 2 1/2 + --> 1/2 - 1.61298761e+01 E1 2.9909e-06 1.8517e-04 3.2828e-04 2.0324e-02 1 -- 3 1/2 + --> 3/2 - 2.96477525e+01 E1 3.3994e-04 3.1647e-03 3.7312e-02 3.4736e-01 1 -- 4 1/2 + --> 1/2 - 7.65717527e+01 E1 8.1471e-04 5.0102e-03 8.9423e-02 5.4993e-01 1 -- 6 1/2 + --> 1/2 + 1.10722046e+02 M1 3.0781e-08 3.0781e-08 3.3786e-06 3.3786e-06 1 -- 7 1/2 + --> 3/2 - 1.27214631e+02 E1 1.7399e-02 2.6858e-02 1.9097e+00 2.9479e+00 1 -- 8 1/2 + --> 1/2 - 1.47817763e+02 E1 3.2242e-02 5.1853e-02 3.5389e+00 5.6914e+00 1 -- 9 1/2 + --> 3/2 - 1.54982376e+02 E1 4.7987e-02 8.3404e-02 5.2671e+00 9.1545e+00 1 -- 10 1/2 + --> 3/2 + 1.56715835e+02 M1 7.6320e-07 7.6320e-07 8.3769e-05 8.3769e-05 1 -- 12 1/2 + --> 1/2 + 1.88988424e+02 M1 3.3361e-07 3.3361e-07 3.6618e-05 3.6618e-05 1 -- 13 1/2 + --> 3/2 + 1.92724398e+02 M1 5.1127e-08 5.1127e-08 5.6117e-06 5.6117e-06 1 -- 15 1/2 + --> 3/2 + 2.63963637e+02 M1 5.7934e-09 5.7934e-09 6.3588e-07 6.3588e-07 1 -- 16 1/2 + --> 1/2 + 2.84883995e+02 M1 8.8476e-10 8.8476e-10 9.7112e-08 9.7112e-08 2 -- 3 1/2 - --> 3/2 - 1.35178763e+01 M1 6.5278e-06 6.5278e-06 7.1650e-04 7.1650e-04 2 -- 4 1/2 - --> 1/2 - 6.04418766e+01 M1 2.7180e-07 2.7180e-07 2.9833e-05 2.9833e-05 2 -- 6 1/2 - --> 1/2 + 9.45921701e+01 E1 2.8189e-03 3.4451e-03 3.0940e-01 3.7814e-01 2 -- 7 1/2 - --> 3/2 - 1.11084755e+02 M1 3.5860e-06 3.5860e-06 3.9360e-04 3.9360e-04 2 -- 8 1/2 - --> 1/2 - 1.31687887e+02 M1 3.6392e-06 3.6392e-06 3.9944e-04 3.9944e-04 2 -- 9 1/2 - --> 3/2 - 1.38852500e+02 M1 7.5358e-07 7.5358e-07 8.2713e-05 8.2713e-05 2 -- 10 1/2 - --> 3/2 + 1.40585959e+02 E1 3.4743e-02 4.2047e-02 3.8135e+00 4.6151e+00 2 -- 12 1/2 - --> 1/2 + 1.72858547e+02 E1 2.8296e-03 3.5029e-03 3.1058e-01 3.8448e-01 2 -- 13 1/2 - --> 3/2 + 1.76594522e+02 E1 5.3511e-04 2.9686e-04 5.8735e-02 3.2584e-02 2 -- 15 1/2 - --> 3/2 + 2.47833760e+02 E1 4.3385e-05 1.3227e-04 4.7620e-03 1.4518e-02 2 -- 16 1/2 - --> 1/2 + 2.68754119e+02 E1 3.1677e-05 1.6776e-04 3.4769e-03 1.8414e-02 3 -- 4 3/2 - --> 1/2 - 4.69240002e+01 M1 6.4637e-09 6.4637e-09 7.0946e-07 7.0946e-07 3 -- 5 3/2 - --> 5/2 - 5.39240280e+01 M1 1.3322e-05 1.3322e-05 1.4622e-03 1.4622e-03 3 -- 6 3/2 - --> 1/2 + 8.10742938e+01 E1 6.6085e-03 8.5441e-03 7.2536e-01 9.3781e-01 3 -- 7 3/2 - --> 3/2 - 9.75668782e+01 M1 2.1161e-06 2.1161e-06 2.3226e-04 2.3226e-04 3 -- 8 3/2 - --> 1/2 - 1.18170010e+02 M1 1.5914e-07 1.5914e-07 1.7467e-05 1.7467e-05 3 -- 9 3/2 - --> 3/2 - 1.25334624e+02 M1 3.5052e-07 3.5052e-07 3.8474e-05 3.8474e-05 3 -- 10 3/2 - --> 3/2 + 1.27068083e+02 E1 3.9956e-03 5.2131e-03 4.3857e-01 5.7219e-01 3 -- 11 3/2 - --> 5/2 + 1.43361555e+02 E1 2.5928e-02 2.6573e-02 2.8459e+00 2.9167e+00 3 -- 12 3/2 - --> 1/2 + 1.59340671e+02 E1 7.4907e-04 1.1266e-03 8.2219e-02 1.2366e-01 3 -- 13 3/2 - --> 3/2 + 1.63076645e+02 E1 3.2913e-03 3.1740e-03 3.6125e-01 3.4838e-01 3 -- 14 3/2 - --> 5/2 + 2.11120741e+02 E1 2.2115e-04 9.2341e-04 2.4273e-02 1.0135e-01 3 -- 15 3/2 - --> 3/2 + 2.34315884e+02 E1 1.3818e-05 4.6188e-05 1.5167e-03 5.0696e-03 3 -- 16 3/2 - --> 1/2 + 2.55236243e+02 E1 2.5879e-04 9.7797e-04 2.8405e-02 1.0734e-01 4 -- 6 1/2 - --> 1/2 + 3.41502936e+01 E1 4.1998e-04 7.4534e-04 4.6097e-02 8.1809e-02 4 -- 7 1/2 - --> 3/2 - 5.06428780e+01 M1 3.8463e-06 3.8463e-06 4.2218e-04 4.2218e-04 4 -- 8 1/2 - --> 1/2 - 7.12460100e+01 M1 6.5513e-09 6.5513e-09 7.1908e-07 7.1908e-07 4 -- 9 1/2 - --> 3/2 - 7.84106234e+01 M1 1.1149e-05 1.1149e-05 1.2237e-03 1.2237e-03 4 -- 10 1/2 - --> 3/2 + 8.01440824e+01 E1 1.6924e-04 6.1355e-05 1.8576e-02 6.7344e-03 4 -- 12 1/2 - --> 1/2 + 1.12416671e+02 E1 1.9257e-02 1.9098e-02 2.1136e+00 2.0962e+00 4 -- 13 1/2 - --> 3/2 + 1.16152645e+02 E1 2.7822e-02 1.9513e-02 3.0538e+00 2.1417e+00 4 -- 15 1/2 - --> 3/2 + 1.87391884e+02 E1 1.2812e-03 2.6470e-03 1.4063e-01 2.9053e-01 4 -- 16 1/2 - --> 1/2 + 2.08312243e+02 E1 4.5787e-04 1.3157e-03 5.0256e-02 1.4441e-01 5 -- 7 5/2 - --> 3/2 - 4.36428502e+01 M1 9.0651e-07 9.0651e-07 9.9500e-05 9.9500e-05 5 -- 9 5/2 - --> 3/2 - 7.14105957e+01 M1 2.9932e-07 2.9932e-07 3.2854e-05 3.2854e-05 5 -- 10 5/2 - --> 3/2 + 7.31440547e+01 E1 4.6792e-03 7.2377e-03 5.1360e-01 7.9442e-01 5 -- 11 5/2 - --> 5/2 + 8.94375273e+01 E1 9.1326e-03 1.2827e-02 1.0024e+00 1.4079e+00 5 -- 13 5/2 - --> 3/2 + 1.09152617e+02 E1 2.0297e-05 2.7202e-05 2.2278e-03 2.9857e-03 5 -- 14 5/2 - --> 5/2 + 1.57196713e+02 E1 1.3650e-02 1.6351e-02 1.4983e+00 1.7947e+00 5 -- 15 5/2 - --> 3/2 + 1.80391856e+02 E1 7.5026e-04 8.7581e-04 8.2349e-02 9.6129e-02 6 -- 7 1/2 + --> 3/2 - 1.64925844e+01 E1 6.0196e-03 8.9378e-05 6.6071e-01 9.8102e-03 6 -- 8 1/2 + --> 1/2 - 3.70957165e+01 E1 6.5037e-03 1.8645e-04 7.1386e-01 2.0465e-02 6 -- 9 1/2 + --> 3/2 - 4.42603299e+01 E1 8.3722e-03 4.6031e-04 9.1894e-01 5.0524e-02 6 -- 10 1/2 + --> 3/2 + 4.59937889e+01 M1 1.8466e-05 1.8466e-05 2.0268e-03 2.0268e-03 6 -- 12 1/2 + --> 1/2 + 7.82663774e+01 M1 6.5859e-06 6.5859e-06 7.2287e-04 7.2287e-04 6 -- 13 1/2 + --> 3/2 + 8.20023517e+01 M1 8.9869e-07 8.9869e-07 9.8641e-05 9.8641e-05 6 -- 15 1/2 + --> 3/2 + 1.53241590e+02 M1 8.3603e-08 8.3603e-08 9.1764e-06 9.1764e-06 6 -- 16 1/2 + --> 1/2 + 1.74161949e+02 M1 7.9761e-08 7.9761e-08 8.7547e-06 8.7547e-06 7 -- 8 3/2 - --> 1/2 - 2.06031321e+01 M1 1.4798e-06 1.4798e-06 1.6242e-04 1.6242e-04 7 -- 9 3/2 - --> 3/2 - 2.77677455e+01 M1 4.1148e-09 4.1148e-09 4.5164e-07 4.5164e-07 7 -- 10 3/2 - --> 3/2 + 2.95012045e+01 E1 1.6093e-05 2.5736e-05 1.7664e-03 2.8248e-03 7 -- 11 3/2 - --> 5/2 + 4.57946771e+01 E1 2.8974e-03 7.3449e-04 3.1802e-01 8.0618e-02 7 -- 12 3/2 - --> 1/2 + 6.17737930e+01 E1 1.9617e-03 3.5326e-03 2.1531e-01 3.8774e-01 7 -- 13 3/2 - --> 3/2 + 6.55097673e+01 E1 7.2391e-03 7.2952e-03 7.9457e-01 8.0073e-01 7 -- 14 3/2 - --> 5/2 + 1.13553863e+02 E1 1.8794e-02 1.5701e-02 2.0628e+00 1.7233e+00 7 -- 15 3/2 - --> 3/2 + 1.36749006e+02 E1 1.0151e-02 1.2467e-02 1.1141e+00 1.3684e+00 7 -- 16 3/2 - --> 1/2 + 1.57669365e+02 E1 9.5501e-04 1.0511e-03 1.0482e-01 1.1537e-01 8 -- 9 1/2 - --> 3/2 - 7.16461337e+00 M1 4.7095e-07 4.7095e-07 5.1692e-05 5.1692e-05 8 -- 10 1/2 - --> 3/2 + 8.89807237e+00 E1 1.8121e-03 1.3333e-05 1.9890e-01 1.4634e-03 8 -- 12 1/2 - --> 1/2 + 4.11706609e+01 E1 5.7667e-04 4.2970e-04 6.3296e-02 4.7165e-02 8 -- 13 1/2 - --> 3/2 + 4.49066352e+01 E1 3.3964e-02 1.2158e-02 3.7279e+00 1.3345e+00 8 -- 15 1/2 - --> 3/2 + 1.16145874e+02 E1 3.7419e-02 2.9162e-02 4.1072e+00 3.2008e+00 8 -- 16 1/2 - --> 1/2 + 1.37066233e+02 E1 7.5764e-03 9.2334e-03 8.3160e-01 1.0135e+00 9 -- 10 3/2 - --> 3/2 + 1.73345900e+00 E1 2.4468e-04 1.8340e-05 2.6856e-02 2.0130e-03 9 -- 11 3/2 - --> 5/2 + 1.80269316e+01 E1 1.7750e-02 2.0063e-03 1.9482e+00 2.2022e-01 9 -- 12 3/2 - --> 1/2 + 3.40060475e+01 E1 1.1147e-03 1.9949e-04 1.2235e-01 2.1896e-02 9 -- 13 3/2 - --> 3/2 + 3.77420218e+01 E1 4.5102e-04 4.7940e-06 4.9505e-02 5.2620e-04 9 -- 14 3/2 - --> 5/2 + 8.57861177e+01 E1 3.5999e-02 2.0326e-02 3.9512e+00 2.2310e+00 9 -- 15 3/2 - --> 3/2 + 1.08981260e+02 E1 1.7151e-02 1.3711e-02 1.8825e+00 1.5050e+00 9 -- 16 3/2 - --> 1/2 + 1.29901619e+02 E1 6.4003e-03 6.8307e-03 7.0250e-01 7.4975e-01 10 -- 11 3/2 + --> 5/2 + 1.62934726e+01 M1 3.2375e-06 3.2375e-06 3.5535e-04 3.5535e-04 10 -- 12 3/2 + --> 1/2 + 3.22725885e+01 M1 6.9969e-07 6.9969e-07 7.6798e-05 7.6798e-05 10 -- 13 3/2 + --> 3/2 + 3.60085628e+01 M1 3.0611e-07 3.0611e-07 3.3599e-05 3.3599e-05 10 -- 14 3/2 + --> 5/2 + 8.40526586e+01 M1 6.7673e-06 6.7673e-06 7.4278e-04 7.4278e-04 10 -- 15 3/2 + --> 3/2 + 1.07247801e+02 M1 2.1929e-06 2.1929e-06 2.4069e-04 2.4069e-04 10 -- 16 3/2 + --> 1/2 + 1.28168160e+02 M1 3.7045e-06 3.7045e-06 4.0661e-04 4.0661e-04 11 -- 13 5/2 + --> 3/2 + 1.97150902e+01 M1 5.2616e-07 5.2616e-07 5.7752e-05 5.7752e-05 11 -- 14 5/2 + --> 5/2 + 6.77591860e+01 M1 7.4513e-06 7.4513e-06 8.1786e-04 8.1786e-04 11 -- 15 5/2 + --> 3/2 + 9.09543288e+01 M1 2.9628e-07 2.9628e-07 3.2520e-05 3.2520e-05 12 -- 13 1/2 + --> 3/2 + 3.73597428e+00 M1 1.8899e-07 1.8899e-07 2.0744e-05 2.0744e-05 12 -- 15 1/2 + --> 3/2 + 7.49752129e+01 M1 1.2191e-05 1.2191e-05 1.3381e-03 1.3381e-03 12 -- 16 1/2 + --> 1/2 + 9.58955717e+01 M1 5.1418e-06 5.1418e-06 5.6437e-04 5.6437e-04 13 -- 14 3/2 + --> 5/2 + 4.80440959e+01 M1 4.0780e-06 4.0780e-06 4.4760e-04 4.4760e-04 13 -- 15 3/2 + --> 3/2 + 7.12392386e+01 M1 4.6783e-06 4.6783e-06 5.1350e-04 5.1350e-04 13 -- 16 3/2 + --> 1/2 + 9.21595975e+01 M1 4.3481e-07 4.3481e-07 4.7725e-05 4.7725e-05 14 -- 15 5/2 + --> 3/2 + 2.31951428e+01 M1 8.9266e-07 8.9266e-07 9.7979e-05 9.7979e-05 15 -- 16 3/2 + --> 1/2 + 2.09203588e+01 M1 6.4816e-08 6.4816e-08 7.1142e-06 7.1142e-06 -------------------------------------------------------------------------------------------------------------------------- Photoexcitation integrated cross sections int sigma dE = 2 pi^2 alpha f_ik : A bound-bound excitation has no cross section without a line profile, so the INTEGRATED cross section is quoted; it is the same quantity as the column S above, in cross-section times energy units. For a Lorentzian resonance of total width Gamma (radiative plus Auger) of the upper level, the peak cross section follows as sigma_peak = 2 / (pi Gamma) * int sigma dE . --------------------------------------------------------------------------------------------------------------- i-level-f i--J^P--f Energy Multipoles Cou -- int sigma dE -- Bab [eV] [barn] [eV] [barn] [eV] --------------------------------------------------------------------------------------------------------------- 1 -- 2 1/2 + --> 1/2 - 1.61298761e+01 E1 3.2828e+02 2.0324e+04 1 -- 3 1/2 + --> 3/2 - 2.96477525e+01 E1 3.7312e+04 3.4736e+05 1 -- 4 1/2 + --> 1/2 - 7.65717527e+01 E1 8.9423e+04 5.4993e+05 1 -- 6 1/2 + --> 1/2 + 1.10722046e+02 M1 3.3786e+00 3.3786e+00 1 -- 7 1/2 + --> 3/2 - 1.27214631e+02 E1 1.9097e+06 2.9479e+06 1 -- 8 1/2 + --> 1/2 - 1.47817763e+02 E1 3.5389e+06 5.6914e+06 1 -- 9 1/2 + --> 3/2 - 1.54982376e+02 E1 5.2671e+06 9.1545e+06 1 -- 10 1/2 + --> 3/2 + 1.56715835e+02 M1 8.3769e+01 8.3769e+01 1 -- 12 1/2 + --> 1/2 + 1.88988424e+02 M1 3.6618e+01 3.6618e+01 1 -- 13 1/2 + --> 3/2 + 1.92724398e+02 M1 5.6117e+00 5.6117e+00 1 -- 15 1/2 + --> 3/2 + 2.63963637e+02 M1 6.3588e-01 6.3588e-01 1 -- 16 1/2 + --> 1/2 + 2.84883995e+02 M1 9.7112e-02 9.7112e-02 2 -- 3 1/2 - --> 3/2 - 1.35178763e+01 M1 7.1650e+02 7.1650e+02 2 -- 4 1/2 - --> 1/2 - 6.04418766e+01 M1 2.9833e+01 2.9833e+01 2 -- 6 1/2 - --> 1/2 + 9.45921701e+01 E1 3.0940e+05 3.7814e+05 2 -- 7 1/2 - --> 3/2 - 1.11084755e+02 M1 3.9360e+02 3.9360e+02 2 -- 8 1/2 - --> 1/2 - 1.31687887e+02 M1 3.9944e+02 3.9944e+02 2 -- 9 1/2 - --> 3/2 - 1.38852500e+02 M1 8.2713e+01 8.2713e+01 2 -- 10 1/2 - --> 3/2 + 1.40585959e+02 E1 3.8135e+06 4.6151e+06 2 -- 12 1/2 - --> 1/2 + 1.72858547e+02 E1 3.1058e+05 3.8448e+05 2 -- 13 1/2 - --> 3/2 + 1.76594522e+02 E1 5.8735e+04 3.2584e+04 2 -- 15 1/2 - --> 3/2 + 2.47833760e+02 E1 4.7620e+03 1.4518e+04 2 -- 16 1/2 - --> 1/2 + 2.68754119e+02 E1 3.4769e+03 1.8414e+04 3 -- 4 3/2 - --> 1/2 - 4.69240002e+01 M1 7.0946e-01 7.0946e-01 3 -- 5 3/2 - --> 5/2 - 5.39240280e+01 M1 1.4622e+03 1.4622e+03 3 -- 6 3/2 - --> 1/2 + 8.10742938e+01 E1 7.2536e+05 9.3781e+05 3 -- 7 3/2 - --> 3/2 - 9.75668782e+01 M1 2.3226e+02 2.3226e+02 3 -- 8 3/2 - --> 1/2 - 1.18170010e+02 M1 1.7467e+01 1.7467e+01 3 -- 9 3/2 - --> 3/2 - 1.25334624e+02 M1 3.8474e+01 3.8474e+01 3 -- 10 3/2 - --> 3/2 + 1.27068083e+02 E1 4.3857e+05 5.7219e+05 3 -- 11 3/2 - --> 5/2 + 1.43361555e+02 E1 2.8459e+06 2.9167e+06 3 -- 12 3/2 - --> 1/2 + 1.59340671e+02 E1 8.2219e+04 1.2366e+05 3 -- 13 3/2 - --> 3/2 + 1.63076645e+02 E1 3.6125e+05 3.4838e+05 3 -- 14 3/2 - --> 5/2 + 2.11120741e+02 E1 2.4273e+04 1.0135e+05 3 -- 15 3/2 - --> 3/2 + 2.34315884e+02 E1 1.5167e+03 5.0696e+03 3 -- 16 3/2 - --> 1/2 + 2.55236243e+02 E1 2.8404e+04 1.0734e+05 4 -- 6 1/2 - --> 1/2 + 3.41502936e+01 E1 4.6097e+04 8.1809e+04 4 -- 7 1/2 - --> 3/2 - 5.06428780e+01 M1 4.2218e+02 4.2218e+02 4 -- 8 1/2 - --> 1/2 - 7.12460100e+01 M1 7.1908e-01 7.1908e-01 4 -- 9 1/2 - --> 3/2 - 7.84106234e+01 M1 1.2237e+03 1.2237e+03 4 -- 10 1/2 - --> 3/2 + 8.01440824e+01 E1 1.8576e+04 6.7344e+03 4 -- 12 1/2 - --> 1/2 + 1.12416671e+02 E1 2.1136e+06 2.0962e+06 4 -- 13 1/2 - --> 3/2 + 1.16152645e+02 E1 3.0538e+06 2.1417e+06 4 -- 15 1/2 - --> 3/2 + 1.87391884e+02 E1 1.4063e+05 2.9053e+05 4 -- 16 1/2 - --> 1/2 + 2.08312243e+02 E1 5.0256e+04 1.4441e+05 5 -- 7 5/2 - --> 3/2 - 4.36428502e+01 M1 9.9500e+01 9.9500e+01 5 -- 9 5/2 - --> 3/2 - 7.14105957e+01 M1 3.2854e+01 3.2854e+01 5 -- 10 5/2 - --> 3/2 + 7.31440547e+01 E1 5.1360e+05 7.9442e+05 5 -- 11 5/2 - --> 5/2 + 8.94375273e+01 E1 1.0024e+06 1.4079e+06 5 -- 13 5/2 - --> 3/2 + 1.09152617e+02 E1 2.2278e+03 2.9857e+03 5 -- 14 5/2 - --> 5/2 + 1.57196713e+02 E1 1.4983e+06 1.7947e+06 5 -- 15 5/2 - --> 3/2 + 1.80391856e+02 E1 8.2349e+04 9.6129e+04 6 -- 7 1/2 + --> 3/2 - 1.64925844e+01 E1 6.6071e+05 9.8102e+03 6 -- 8 1/2 + --> 1/2 - 3.70957165e+01 E1 7.1386e+05 2.0465e+04 6 -- 9 1/2 + --> 3/2 - 4.42603299e+01 E1 9.1894e+05 5.0524e+04 6 -- 10 1/2 + --> 3/2 + 4.59937889e+01 M1 2.0268e+03 2.0268e+03 6 -- 12 1/2 + --> 1/2 + 7.82663774e+01 M1 7.2287e+02 7.2287e+02 6 -- 13 1/2 + --> 3/2 + 8.20023517e+01 M1 9.8641e+01 9.8641e+01 6 -- 15 1/2 + --> 3/2 + 1.53241590e+02 M1 9.1764e+00 9.1764e+00 6 -- 16 1/2 + --> 1/2 + 1.74161949e+02 M1 8.7547e+00 8.7547e+00 7 -- 8 3/2 - --> 1/2 - 2.06031321e+01 M1 1.6242e+02 1.6242e+02 7 -- 9 3/2 - --> 3/2 - 2.77677455e+01 M1 4.5164e-01 4.5164e-01 7 -- 10 3/2 - --> 3/2 + 2.95012045e+01 E1 1.7664e+03 2.8248e+03 7 -- 11 3/2 - --> 5/2 + 4.57946771e+01 E1 3.1802e+05 8.0618e+04 7 -- 12 3/2 - --> 1/2 + 6.17737930e+01 E1 2.1531e+05 3.8774e+05 7 -- 13 3/2 - --> 3/2 + 6.55097673e+01 E1 7.9457e+05 8.0073e+05 7 -- 14 3/2 - --> 5/2 + 1.13553863e+02 E1 2.0628e+06 1.7233e+06 7 -- 15 3/2 - --> 3/2 + 1.36749006e+02 E1 1.1141e+06 1.3684e+06 7 -- 16 3/2 - --> 1/2 + 1.57669365e+02 E1 1.0482e+05 1.1537e+05 8 -- 9 1/2 - --> 3/2 - 7.16461337e+00 M1 5.1692e+01 5.1692e+01 8 -- 10 1/2 - --> 3/2 + 8.89807237e+00 E1 1.9890e+05 1.4634e+03 8 -- 12 1/2 - --> 1/2 + 4.11706609e+01 E1 6.3296e+04 4.7164e+04 8 -- 13 1/2 - --> 3/2 + 4.49066352e+01 E1 3.7279e+06 1.3345e+06 8 -- 15 1/2 - --> 3/2 + 1.16145874e+02 E1 4.1072e+06 3.2008e+06 8 -- 16 1/2 - --> 1/2 + 1.37066233e+02 E1 8.3160e+05 1.0135e+06 9 -- 10 3/2 - --> 3/2 + 1.73345900e+00 E1 2.6856e+04 2.0130e+03 9 -- 11 3/2 - --> 5/2 + 1.80269316e+01 E1 1.9482e+06 2.2022e+05 9 -- 12 3/2 - --> 1/2 + 3.40060475e+01 E1 1.2235e+05 2.1896e+04 9 -- 13 3/2 - --> 3/2 + 3.77420218e+01 E1 4.9505e+04 5.2620e+02 9 -- 14 3/2 - --> 5/2 + 8.57861177e+01 E1 3.9512e+06 2.2310e+06 9 -- 15 3/2 - --> 3/2 + 1.08981260e+02 E1 1.8825e+06 1.5050e+06 9 -- 16 3/2 - --> 1/2 + 1.29901619e+02 E1 7.0250e+05 7.4975e+05 10 -- 11 3/2 + --> 5/2 + 1.62934726e+01 M1 3.5535e+02 3.5535e+02 10 -- 12 3/2 + --> 1/2 + 3.22725885e+01 M1 7.6798e+01 7.6798e+01 10 -- 13 3/2 + --> 3/2 + 3.60085628e+01 M1 3.3599e+01 3.3599e+01 10 -- 14 3/2 + --> 5/2 + 8.40526586e+01 M1 7.4278e+02 7.4278e+02 10 -- 15 3/2 + --> 3/2 + 1.07247801e+02 M1 2.4069e+02 2.4069e+02 10 -- 16 3/2 + --> 1/2 + 1.28168160e+02 M1 4.0661e+02 4.0661e+02 11 -- 13 5/2 + --> 3/2 + 1.97150902e+01 M1 5.7752e+01 5.7752e+01 11 -- 14 5/2 + --> 5/2 + 6.77591860e+01 M1 8.1786e+02 8.1786e+02 11 -- 15 5/2 + --> 3/2 + 9.09543288e+01 M1 3.2520e+01 3.2520e+01 12 -- 13 1/2 + --> 3/2 + 3.73597428e+00 M1 2.0744e+01 2.0744e+01 12 -- 15 1/2 + --> 3/2 + 7.49752129e+01 M1 1.3381e+03 1.3381e+03 12 -- 16 1/2 + --> 1/2 + 9.58955717e+01 M1 5.6437e+02 5.6437e+02 13 -- 14 3/2 + --> 5/2 + 4.80440959e+01 M1 4.4760e+02 4.4760e+02 13 -- 15 3/2 + --> 3/2 + 7.12392386e+01 M1 5.1350e+02 5.1350e+02 13 -- 16 3/2 + --> 1/2 + 9.21595975e+01 M1 4.7725e+01 4.7725e+01 14 -- 15 5/2 + --> 3/2 + 2.31951428e+01 M1 9.7979e+01 9.7979e+01 15 -- 16 3/2 + --> 1/2 + 2.09203588e+01 M1 7.1142e+00 7.1142e+00 --------------------------------------------------------------------------------------------------------------- Photoexcitation cross sections for incident plane-wave photons with given exp. Stokes parameters P1 = 0.0, P2 = 0.0, P3 = 0.0 (still under development): --------------------------------------------------------------------------------------------------------------- i-level-f i--J^P--f Energy Multipoles Cou -- Cross section -- Bab [eV] [barn] [barn] --------------------------------------------------------------------------------------------------------------- 1 -- 2 1/2 + --> 1/2 - 1.61298761e+01 E1 -5.600570e+07 -5.600570e+07 1 -- 3 1/2 + --> 3/2 - 2.96477525e+01 E1 -5.600570e+07 -5.600570e+07 1 -- 4 1/2 + --> 1/2 - 7.65717527e+01 E1 -5.600570e+07 -5.600570e+07 1 -- 6 1/2 + --> 1/2 + 1.10722046e+02 M1 -5.600570e+07 -5.600570e+07 1 -- 7 1/2 + --> 3/2 - 1.27214631e+02 E1 -5.600570e+07 -5.600570e+07 1 -- 8 1/2 + --> 1/2 - 1.47817763e+02 E1 -5.600570e+07 -5.600570e+07 1 -- 9 1/2 + --> 3/2 - 1.54982376e+02 E1 -5.600570e+07 -5.600570e+07 1 -- 10 1/2 + --> 3/2 + 1.56715835e+02 M1 -5.600570e+07 -5.600570e+07 1 -- 12 1/2 + --> 1/2 + 1.88988424e+02 M1 -5.600570e+07 -5.600570e+07 1 -- 13 1/2 + --> 3/2 + 1.92724398e+02 M1 -5.600570e+07 -5.600570e+07 1 -- 15 1/2 + --> 3/2 + 2.63963637e+02 M1 -5.600570e+07 -5.600570e+07 1 -- 16 1/2 + --> 1/2 + 2.84883995e+02 M1 -5.600570e+07 -5.600570e+07 2 -- 3 1/2 - --> 3/2 - 1.35178763e+01 M1 -5.600570e+07 -5.600570e+07 2 -- 4 1/2 - --> 1/2 - 6.04418766e+01 M1 -5.600570e+07 -5.600570e+07 2 -- 6 1/2 - --> 1/2 + 9.45921701e+01 E1 -5.600570e+07 -5.600570e+07 2 -- 7 1/2 - --> 3/2 - 1.11084755e+02 M1 -5.600570e+07 -5.600570e+07 2 -- 8 1/2 - --> 1/2 - 1.31687887e+02 M1 -5.600570e+07 -5.600570e+07 2 -- 9 1/2 - --> 3/2 - 1.38852500e+02 M1 -5.600570e+07 -5.600570e+07 2 -- 10 1/2 - --> 3/2 + 1.40585959e+02 E1 -5.600570e+07 -5.600570e+07 2 -- 12 1/2 - --> 1/2 + 1.72858547e+02 E1 -5.600570e+07 -5.600570e+07 2 -- 13 1/2 - --> 3/2 + 1.76594522e+02 E1 -5.600570e+07 -5.600570e+07 2 -- 15 1/2 - --> 3/2 + 2.47833760e+02 E1 -5.600570e+07 -5.600570e+07 2 -- 16 1/2 - --> 1/2 + 2.68754119e+02 E1 -5.600570e+07 -5.600570e+07 3 -- 4 3/2 - --> 1/2 - 4.69240002e+01 M1 -5.600570e+07 -5.600570e+07 3 -- 5 3/2 - --> 5/2 - 5.39240280e+01 M1 -5.600570e+07 -5.600570e+07 3 -- 6 3/2 - --> 1/2 + 8.10742938e+01 E1 -5.600570e+07 -5.600570e+07 3 -- 7 3/2 - --> 3/2 - 9.75668782e+01 M1 -5.600570e+07 -5.600570e+07 3 -- 8 3/2 - --> 1/2 - 1.18170010e+02 M1 -5.600570e+07 -5.600570e+07 3 -- 9 3/2 - --> 3/2 - 1.25334624e+02 M1 -5.600570e+07 -5.600570e+07 3 -- 10 3/2 - --> 3/2 + 1.27068083e+02 E1 -5.600570e+07 -5.600570e+07 3 -- 11 3/2 - --> 5/2 + 1.43361555e+02 E1 -5.600570e+07 -5.600570e+07 3 -- 12 3/2 - --> 1/2 + 1.59340671e+02 E1 -5.600570e+07 -5.600570e+07 3 -- 13 3/2 - --> 3/2 + 1.63076645e+02 E1 -5.600570e+07 -5.600570e+07 3 -- 14 3/2 - --> 5/2 + 2.11120741e+02 E1 -5.600570e+07 -5.600570e+07 3 -- 15 3/2 - --> 3/2 + 2.34315884e+02 E1 -5.600570e+07 -5.600570e+07 3 -- 16 3/2 - --> 1/2 + 2.55236243e+02 E1 -5.600570e+07 -5.600570e+07 4 -- 6 1/2 - --> 1/2 + 3.41502936e+01 E1 -5.600570e+07 -5.600570e+07 4 -- 7 1/2 - --> 3/2 - 5.06428780e+01 M1 -5.600570e+07 -5.600570e+07 4 -- 8 1/2 - --> 1/2 - 7.12460100e+01 M1 -5.600570e+07 -5.600570e+07 4 -- 9 1/2 - --> 3/2 - 7.84106234e+01 M1 -5.600570e+07 -5.600570e+07 4 -- 10 1/2 - --> 3/2 + 8.01440824e+01 E1 -5.600570e+07 -5.600570e+07 4 -- 12 1/2 - --> 1/2 + 1.12416671e+02 E1 -5.600570e+07 -5.600570e+07 4 -- 13 1/2 - --> 3/2 + 1.16152645e+02 E1 -5.600570e+07 -5.600570e+07 4 -- 15 1/2 - --> 3/2 + 1.87391884e+02 E1 -5.600570e+07 -5.600570e+07 4 -- 16 1/2 - --> 1/2 + 2.08312243e+02 E1 -5.600570e+07 -5.600570e+07 5 -- 7 5/2 - --> 3/2 - 4.36428502e+01 M1 -5.600570e+07 -5.600570e+07 5 -- 9 5/2 - --> 3/2 - 7.14105957e+01 M1 -5.600570e+07 -5.600570e+07 5 -- 10 5/2 - --> 3/2 + 7.31440547e+01 E1 -5.600570e+07 -5.600570e+07 5 -- 11 5/2 - --> 5/2 + 8.94375273e+01 E1 -5.600570e+07 -5.600570e+07 5 -- 13 5/2 - --> 3/2 + 1.09152617e+02 E1 -5.600570e+07 -5.600570e+07 5 -- 14 5/2 - --> 5/2 + 1.57196713e+02 E1 -5.600570e+07 -5.600570e+07 5 -- 15 5/2 - --> 3/2 + 1.80391856e+02 E1 -5.600570e+07 -5.600570e+07 6 -- 7 1/2 + --> 3/2 - 1.64925844e+01 E1 -5.600570e+07 -5.600570e+07 6 -- 8 1/2 + --> 1/2 - 3.70957165e+01 E1 -5.600570e+07 -5.600570e+07 6 -- 9 1/2 + --> 3/2 - 4.42603299e+01 E1 -5.600570e+07 -5.600570e+07 6 -- 10 1/2 + --> 3/2 + 4.59937889e+01 M1 -5.600570e+07 -5.600570e+07 6 -- 12 1/2 + --> 1/2 + 7.82663774e+01 M1 -5.600570e+07 -5.600570e+07 6 -- 13 1/2 + --> 3/2 + 8.20023517e+01 M1 -5.600570e+07 -5.600570e+07 6 -- 15 1/2 + --> 3/2 + 1.53241590e+02 M1 -5.600570e+07 -5.600570e+07 6 -- 16 1/2 + --> 1/2 + 1.74161949e+02 M1 -5.600570e+07 -5.600570e+07 7 -- 8 3/2 - --> 1/2 - 2.06031321e+01 M1 -5.600570e+07 -5.600570e+07 7 -- 9 3/2 - --> 3/2 - 2.77677455e+01 M1 -5.600570e+07 -5.600570e+07 7 -- 10 3/2 - --> 3/2 + 2.95012045e+01 E1 -5.600570e+07 -5.600570e+07 7 -- 11 3/2 - --> 5/2 + 4.57946771e+01 E1 -5.600570e+07 -5.600570e+07 7 -- 12 3/2 - --> 1/2 + 6.17737930e+01 E1 -5.600570e+07 -5.600570e+07 7 -- 13 3/2 - --> 3/2 + 6.55097673e+01 E1 -5.600570e+07 -5.600570e+07 7 -- 14 3/2 - --> 5/2 + 1.13553863e+02 E1 -5.600570e+07 -5.600570e+07 7 -- 15 3/2 - --> 3/2 + 1.36749006e+02 E1 -5.600570e+07 -5.600570e+07 7 -- 16 3/2 - --> 1/2 + 1.57669365e+02 E1 -5.600570e+07 -5.600570e+07 8 -- 9 1/2 - --> 3/2 - 7.16461337e+00 M1 -5.600570e+07 -5.600570e+07 8 -- 10 1/2 - --> 3/2 + 8.89807237e+00 E1 -5.600570e+07 -5.600570e+07 8 -- 12 1/2 - --> 1/2 + 4.11706609e+01 E1 -5.600570e+07 -5.600570e+07 8 -- 13 1/2 - --> 3/2 + 4.49066352e+01 E1 -5.600570e+07 -5.600570e+07 8 -- 15 1/2 - --> 3/2 + 1.16145874e+02 E1 -5.600570e+07 -5.600570e+07 8 -- 16 1/2 - --> 1/2 + 1.37066233e+02 E1 -5.600570e+07 -5.600570e+07 9 -- 10 3/2 - --> 3/2 + 1.73345900e+00 E1 -5.600570e+07 -5.600570e+07 9 -- 11 3/2 - --> 5/2 + 1.80269316e+01 E1 -5.600570e+07 -5.600570e+07 9 -- 12 3/2 - --> 1/2 + 3.40060475e+01 E1 -5.600570e+07 -5.600570e+07 9 -- 13 3/2 - --> 3/2 + 3.77420218e+01 E1 -5.600570e+07 -5.600570e+07 9 -- 14 3/2 - --> 5/2 + 8.57861177e+01 E1 -5.600570e+07 -5.600570e+07 9 -- 15 3/2 - --> 3/2 + 1.08981260e+02 E1 -5.600570e+07 -5.600570e+07 9 -- 16 3/2 - --> 1/2 + 1.29901619e+02 E1 -5.600570e+07 -5.600570e+07 10 -- 11 3/2 + --> 5/2 + 1.62934726e+01 M1 -5.600570e+07 -5.600570e+07 10 -- 12 3/2 + --> 1/2 + 3.22725885e+01 M1 -5.600570e+07 -5.600570e+07 10 -- 13 3/2 + --> 3/2 + 3.60085628e+01 M1 -5.600570e+07 -5.600570e+07 10 -- 14 3/2 + --> 5/2 + 8.40526586e+01 M1 -5.600570e+07 -5.600570e+07 10 -- 15 3/2 + --> 3/2 + 1.07247801e+02 M1 -5.600570e+07 -5.600570e+07 10 -- 16 3/2 + --> 1/2 + 1.28168160e+02 M1 -5.600570e+07 -5.600570e+07 11 -- 13 5/2 + --> 3/2 + 1.97150902e+01 M1 -5.600570e+07 -5.600570e+07 11 -- 14 5/2 + --> 5/2 + 6.77591860e+01 M1 -5.600570e+07 -5.600570e+07 11 -- 15 5/2 + --> 3/2 + 9.09543288e+01 M1 -5.600570e+07 -5.600570e+07 12 -- 13 1/2 + --> 3/2 + 3.73597428e+00 M1 -5.600570e+07 -5.600570e+07 12 -- 15 1/2 + --> 3/2 + 7.49752129e+01 M1 -5.600570e+07 -5.600570e+07 12 -- 16 1/2 + --> 1/2 + 9.58955717e+01 M1 -5.600570e+07 -5.600570e+07 13 -- 14 3/2 + --> 5/2 + 4.80440959e+01 M1 -5.600570e+07 -5.600570e+07 13 -- 15 3/2 + --> 3/2 + 7.12392386e+01 M1 -5.600570e+07 -5.600570e+07 13 -- 16 3/2 + --> 1/2 + 9.21595975e+01 M1 -5.600570e+07 -5.600570e+07 14 -- 15 5/2 + --> 3/2 + 2.31951428e+01 M1 -5.600570e+07 -5.600570e+07 15 -- 16 3/2 + --> 1/2 + 2.09203588e+01 M1 -5.600570e+07 -5.600570e+07 --------------------------------------------------------------------------------------------------------------- Statistical tensors rho_kq and alignment parameters A_kq for the excitation by incident plane-wave photons with given exp. Stokes parameters P1 = 0.0, P2 = 0.0, P3 = 0.0: --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- i-level-f i--J^P--f Energy Multipoles k q Cou -- rho_kq (re, im) -- Bab Cou -- A_kq (re, im) -- Bab [eV] --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 1 -- 2 1/2 + --> 1/2 - 1.61298761e+01 E1 1 -- 3 1/2 + --> 3/2 - 2.96477525e+01 E1 2 0 1.0463e-09 +0.0000e+00 9.7409e-09 +0.0000e+00 5.0000e-01 +0.0000e+00 5.0000e-01 +0.0000e+00 1 -- 4 1/2 + --> 1/2 - 7.65717527e+01 E1 1 -- 6 1/2 + --> 1/2 + 1.10722046e+02 M1 1 -- 7 1/2 + --> 3/2 - 1.27214631e+02 E1 2 0 2.2980e-07 +0.0000e+00 3.5472e-07 +0.0000e+00 5.0000e-01 +0.0000e+00 5.0000e-01 +0.0000e+00 1 -- 8 1/2 + --> 1/2 - 1.47817763e+02 E1 1 -- 9 1/2 + --> 3/2 - 1.54982376e+02 E1 2 0 7.7212e-07 +0.0000e+00 1.3420e-06 +0.0000e+00 5.0000e-01 +0.0000e+00 5.0000e-01 +0.0000e+00 1 -- 10 1/2 + --> 3/2 + 1.56715835e+02 M1 2 0 1.2417e-11 +0.0000e+00 1.2417e-11 +0.0000e+00 5.0000e-01 +0.0000e+00 5.0000e-01 +0.0000e+00 1 -- 12 1/2 + --> 1/2 + 1.88988424e+02 M1 1 -- 13 1/2 + --> 3/2 + 1.92724398e+02 M1 2 0 1.0230e-12 +0.0000e+00 1.0230e-12 +0.0000e+00 5.0000e-01 +0.0000e+00 5.0000e-01 +0.0000e+00 1 -- 15 1/2 + --> 3/2 + 2.63963637e+02 M1 2 0 1.5876e-13 +0.0000e+00 1.5876e-13 +0.0000e+00 5.0000e-01 +0.0000e+00 5.0000e-01 +0.0000e+00 1 -- 16 1/2 + --> 1/2 + 2.84883995e+02 M1 2 -- 3 1/2 - --> 3/2 - 1.35178763e+01 M1 2 0 9.1612e-12 +0.0000e+00 9.1612e-12 +0.0000e+00 5.0000e-01 +0.0000e+00 5.0000e-01 +0.0000e+00 2 -- 4 1/2 - --> 1/2 - 6.04418766e+01 M1 2 -- 6 1/2 - --> 1/2 + 9.45921701e+01 E1 2 -- 7 1/2 - --> 3/2 - 1.11084755e+02 M1 1 0 6.4623e-27 +0.0000e+00 6.4623e-27 +0.0000e+00 7.8129e-17 +0.0000e+00 7.8129e-17 +0.0000e+00 2 0 4.1357e-11 +0.0000e+00 4.1357e-11 +0.0000e+00 5.0000e-01 +0.0000e+00 5.0000e-01 +0.0000e+00 2 -- 8 1/2 - --> 1/2 - 1.31687887e+02 M1 2 -- 9 1/2 - --> 3/2 - 1.38852500e+02 M1 2 0 1.0863e-11 +0.0000e+00 1.0863e-11 +0.0000e+00 5.0000e-01 +0.0000e+00 5.0000e-01 +0.0000e+00 2 -- 10 1/2 - --> 3/2 + 1.40585959e+02 E1 2 0 5.0710e-07 +0.0000e+00 6.1370e-07 +0.0000e+00 5.0000e-01 +0.0000e+00 5.0000e-01 +0.0000e+00 2 -- 12 1/2 - --> 1/2 + 1.72858547e+02 E1 2 -- 13 1/2 - --> 3/2 + 1.76594522e+02 E1 2 0 9.8107e-09 +0.0000e+00 5.4427e-09 +0.0000e+00 5.0000e-01 +0.0000e+00 5.0000e-01 +0.0000e+00 2 -- 15 1/2 - --> 3/2 + 2.47833760e+02 E1 1 0 0.0000e+00 +0.0000e+00 -4.1359e-25 +0.0000e+00 0.0000e+00 +0.0000e+00 -6.0762e-17 +0.0000e+00 2 0 1.1163e-09 +0.0000e+00 3.4034e-09 +0.0000e+00 5.0000e-01 +0.0000e+00 5.0000e-01 +0.0000e+00 2 -- 16 1/2 - --> 1/2 + 2.68754119e+02 E1 3 -- 4 3/2 - --> 1/2 - 4.69240002e+01 M1 3 -- 5 3/2 - --> 5/2 - 5.39240280e+01 M1 2 0 6.8353e-11 +0.0000e+00 6.8353e-11 +0.0000e+00 3.7417e-01 +0.0000e+00 3.7417e-01 +0.0000e+00 3 -- 6 3/2 - --> 1/2 + 8.10742938e+01 E1 3 -- 7 3/2 - --> 3/2 - 9.75668782e+01 M1 1 0 -1.6156e-27 +0.0000e+00 -1.6156e-27 +0.0000e+00 -3.7687e-17 +0.0000e+00 -3.7687e-17 +0.0000e+00 2 0 -1.7148e-11 +0.0000e+00 -1.7148e-11 +0.0000e+00 -4.0000e-01 +0.0000e+00 -4.0000e-01 +0.0000e+00 3 -- 8 3/2 - --> 1/2 - 1.18170010e+02 M1 3 -- 9 3/2 - --> 3/2 - 1.25334624e+02 M1 2 0 -3.6488e-12 +0.0000e+00 -3.6488e-12 +0.0000e+00 -4.0000e-01 +0.0000e+00 -4.0000e-01 +0.0000e+00 3 -- 10 3/2 - --> 3/2 + 1.27068083e+02 E1 2 0 -4.2169e-08 +0.0000e+00 -5.5017e-08 +0.0000e+00 -4.0000e-01 +0.0000e+00 -4.0000e-01 +0.0000e+00 3 -- 11 3/2 - --> 5/2 + 1.43361555e+02 E1 1 0 5.2940e-23 +0.0000e+00 0.0000e+00 +0.0000e+00 5.6005e-17 +0.0000e+00 0.0000e+00 +0.0000e+00 2 0 3.5369e-07 +0.0000e+00 3.6248e-07 +0.0000e+00 3.7417e-01 +0.0000e+00 3.7417e-01 +0.0000e+00 3 -- 12 3/2 - --> 1/2 + 1.59340671e+02 E1 3 -- 13 3/2 - --> 3/2 + 1.63076645e+02 E1 1 0 0.0000e+00 +0.0000e+00 3.3087e-24 +0.0000e+00 0.0000e+00 +0.0000e+00 3.0786e-17 +0.0000e+00 2 0 -4.4578e-08 +0.0000e+00 -4.2989e-08 +0.0000e+00 -4.0000e-01 +0.0000e+00 -4.0000e-01 +0.0000e+00 3 -- 14 3/2 - --> 5/2 + 2.11120741e+02 E1 1 0 8.2718e-25 +0.0000e+00 0.0000e+00 +0.0000e+00 6.9669e-17 +0.0000e+00 0.0000e+00 +0.0000e+00 2 0 4.4425e-09 +0.0000e+00 1.8550e-08 +0.0000e+00 3.7417e-01 +0.0000e+00 3.7417e-01 +0.0000e+00 3 -- 15 3/2 - --> 3/2 + 2.34315884e+02 E1 1 0 2.5849e-26 +0.0000e+00 0.0000e+00 +0.0000e+00 3.8450e-17 +0.0000e+00 0.0000e+00 +0.0000e+00 2 0 -2.6891e-10 +0.0000e+00 -8.9888e-10 +0.0000e+00 -4.0000e-01 +0.0000e+00 -4.0000e-01 +0.0000e+00 3 -- 16 3/2 - --> 1/2 + 2.55236243e+02 E1 4 -- 6 1/2 - --> 1/2 + 3.41502936e+01 E1 4 -- 7 1/2 - --> 3/2 - 5.06428780e+01 M1 2 0 2.0223e-11 +0.0000e+00 2.0223e-11 +0.0000e+00 5.0000e-01 +0.0000e+00 5.0000e-01 +0.0000e+00 4 -- 8 1/2 - --> 1/2 - 7.12460100e+01 M1 4 -- 9 1/2 - --> 3/2 - 7.84106234e+01 M1 2 0 9.0758e-11 +0.0000e+00 9.0758e-11 +0.0000e+00 5.0000e-01 +0.0000e+00 5.0000e-01 +0.0000e+00 4 -- 10 1/2 - --> 3/2 + 8.01440824e+01 E1 2 0 1.4082e-09 +0.0000e+00 5.1050e-10 +0.0000e+00 5.0000e-01 +0.0000e+00 5.0000e-01 +0.0000e+00 4 -- 12 1/2 - --> 1/2 + 1.12416671e+02 E1 4 -- 13 1/2 - --> 3/2 + 1.16152645e+02 E1 1 0 0.0000e+00 +0.0000e+00 2.6470e-23 +0.0000e+00 0.0000e+00 +0.0000e+00 5.6247e-17 +0.0000e+00 2 0 3.3551e-07 +0.0000e+00 2.3530e-07 +0.0000e+00 5.0000e-01 +0.0000e+00 5.0000e-01 +0.0000e+00 4 -- 15 1/2 - --> 3/2 + 1.87391884e+02 E1 2 0 2.4926e-08 +0.0000e+00 5.1497e-08 +0.0000e+00 5.0000e-01 +0.0000e+00 5.0000e-01 +0.0000e+00 4 -- 16 1/2 - --> 1/2 + 2.08312243e+02 E1 5 -- 7 5/2 - --> 3/2 - 4.36428502e+01 M1 1 0 4.0390e-28 +0.0000e+00 4.0390e-28 +0.0000e+00 4.9167e-17 +0.0000e+00 4.9167e-17 +0.0000e+00 2 0 8.2148e-13 +0.0000e+00 8.2148e-13 +0.0000e+00 1.0000e-01 +0.0000e+00 1.0000e-01 +0.0000e+00 5 -- 9 5/2 - --> 3/2 - 7.14105957e+01 M1 2 0 4.4383e-13 +0.0000e+00 4.4383e-13 +0.0000e+00 1.0000e-01 +0.0000e+00 1.0000e-01 +0.0000e+00 5 -- 10 5/2 - --> 3/2 + 7.31440547e+01 E1 1 0 0.0000e+00 +0.0000e+00 6.6174e-24 +0.0000e+00 0.0000e+00 +0.0000e+00 6.0201e-17 +0.0000e+00 2 0 7.1066e-09 +0.0000e+00 1.0992e-08 +0.0000e+00 1.0000e-01 +0.0000e+00 1.0000e-01 +0.0000e+00 5 -- 11 5/2 - --> 5/2 + 8.94375273e+01 E1 1 0 -3.3087e-24 +0.0000e+00 -6.6174e-24 +0.0000e+00 -1.5929e-17 +0.0000e+00 -2.2683e-17 +0.0000e+00 2 0 -8.8823e-08 +0.0000e+00 -1.2475e-07 +0.0000e+00 -4.2762e-01 +0.0000e+00 -4.2762e-01 +0.0000e+00 5 -- 13 5/2 - --> 3/2 + 1.09152617e+02 E1 2 0 4.6002e-11 +0.0000e+00 6.1651e-11 +0.0000e+00 1.0000e-01 +0.0000e+00 1.0000e-01 +0.0000e+00 5 -- 14 5/2 - --> 5/2 + 1.57196713e+02 E1 1 0 6.6174e-24 +0.0000e+00 -2.6470e-23 +0.0000e+00 1.2127e-17 +0.0000e+00 -4.0495e-17 +0.0000e+00 2 0 -2.3335e-07 +0.0000e+00 -2.7952e-07 +0.0000e+00 -4.2762e-01 +0.0000e+00 -4.2762e-01 +0.0000e+00 5 -- 15 5/2 - --> 3/2 + 1.80391856e+02 E1 2 0 2.8102e-09 +0.0000e+00 3.2804e-09 +0.0000e+00 1.0000e-01 +0.0000e+00 1.0000e-01 +0.0000e+00 6 -- 7 1/2 + --> 3/2 - 1.64925844e+01 E1 2 0 1.0307e-08 +0.0000e+00 1.5304e-10 +0.0000e+00 5.0000e-01 +0.0000e+00 5.0000e-01 +0.0000e+00 6 -- 8 1/2 + --> 1/2 - 3.70957165e+01 E1 6 -- 9 1/2 + --> 3/2 - 4.42603299e+01 E1 2 0 3.8471e-08 +0.0000e+00 2.1152e-09 +0.0000e+00 5.0000e-01 +0.0000e+00 5.0000e-01 +0.0000e+00 6 -- 10 1/2 + --> 3/2 + 4.59937889e+01 M1 1 0 1.2925e-26 +0.0000e+00 1.2925e-26 +0.0000e+00 7.3291e-17 +0.0000e+00 7.3291e-17 +0.0000e+00 2 0 8.8174e-11 +0.0000e+00 8.8174e-11 +0.0000e+00 5.0000e-01 +0.0000e+00 5.0000e-01 +0.0000e+00 6 -- 12 1/2 + --> 1/2 + 7.82663774e+01 M1 6 -- 13 1/2 + --> 3/2 + 8.20023517e+01 M1 2 0 7.6509e-12 +0.0000e+00 7.6509e-12 +0.0000e+00 5.0000e-01 +0.0000e+00 5.0000e-01 +0.0000e+00 6 -- 15 1/2 + --> 3/2 + 1.53241590e+02 M1 2 0 1.3301e-12 +0.0000e+00 1.3301e-12 +0.0000e+00 5.0000e-01 +0.0000e+00 5.0000e-01 +0.0000e+00 6 -- 16 1/2 + --> 1/2 + 1.74161949e+02 M1 7 -- 8 3/2 - --> 1/2 - 2.06031321e+01 M1 7 -- 9 3/2 - --> 3/2 - 2.77677455e+01 M1 1 0 7.8886e-31 +0.0000e+00 7.8886e-31 +0.0000e+00 3.3251e-17 +0.0000e+00 3.3251e-17 +0.0000e+00 2 0 -9.4898e-15 +0.0000e+00 -9.4898e-15 +0.0000e+00 -4.0000e-01 +0.0000e+00 -4.0000e-01 +0.0000e+00 7 -- 10 3/2 - --> 3/2 + 2.95012045e+01 E1 1 0 3.2312e-27 +0.0000e+00 -6.4623e-27 +0.0000e+00 3.2777e-17 +0.0000e+00 -4.0993e-17 +0.0000e+00 2 0 -3.9432e-11 +0.0000e+00 -6.3059e-11 +0.0000e+00 -4.0000e-01 +0.0000e+00 -4.0000e-01 +0.0000e+00 7 -- 11 3/2 - --> 5/2 + 4.57946771e+01 E1 1 0 0.0000e+00 +0.0000e+00 4.1359e-25 +0.0000e+00 0.0000e+00 +0.0000e+00 4.8352e-17 +0.0000e+00 2 0 1.2625e-08 +0.0000e+00 3.2005e-09 +0.0000e+00 3.7417e-01 +0.0000e+00 3.7417e-01 +0.0000e+00 7 -- 12 3/2 - --> 1/2 + 6.17737930e+01 E1 7 -- 13 3/2 - --> 3/2 + 6.55097673e+01 E1 1 0 0.0000e+00 +0.0000e+00 3.3087e-24 +0.0000e+00 0.0000e+00 +0.0000e+00 3.3343e-17 +0.0000e+00 2 0 -3.9387e-08 +0.0000e+00 -3.9693e-08 +0.0000e+00 -4.0000e-01 +0.0000e+00 -4.0000e-01 +0.0000e+00 7 -- 14 3/2 - --> 5/2 + 1.13553863e+02 E1 1 0 0.0000e+00 +0.0000e+00 2.6470e-23 +0.0000e+00 0.0000e+00 +0.0000e+00 5.8381e-17 +0.0000e+00 2 0 2.0306e-07 +0.0000e+00 1.6965e-07 +0.0000e+00 3.7417e-01 +0.0000e+00 3.7417e-01 +0.0000e+00 7 -- 15 3/2 - --> 3/2 + 1.36749006e+02 E1 2 0 -1.1529e-07 +0.0000e+00 -1.4160e-07 +0.0000e+00 -4.0000e-01 +0.0000e+00 -4.0000e-01 +0.0000e+00 7 -- 16 3/2 - --> 1/2 + 1.57669365e+02 E1 8 -- 9 1/2 - --> 3/2 - 7.16461337e+00 M1 2 0 3.5031e-13 +0.0000e+00 3.5031e-13 +0.0000e+00 5.0000e-01 +0.0000e+00 5.0000e-01 +0.0000e+00 8 -- 10 1/2 - --> 3/2 + 8.89807237e+00 E1 1 0 2.0680e-25 +0.0000e+00 0.0000e+00 +0.0000e+00 6.1766e-17 +0.0000e+00 0.0000e+00 +0.0000e+00 2 0 1.6740e-09 +0.0000e+00 1.2317e-11 +0.0000e+00 5.0000e-01 +0.0000e+00 5.0000e-01 +0.0000e+00 8 -- 12 1/2 - --> 1/2 + 4.11706609e+01 E1 8 -- 13 1/2 - --> 3/2 + 4.49066352e+01 E1 2 0 1.5835e-07 +0.0000e+00 5.6682e-08 +0.0000e+00 5.0000e-01 +0.0000e+00 5.0000e-01 +0.0000e+00 8 -- 15 1/2 - --> 3/2 + 1.16145874e+02 E1 2 0 4.5121e-07 +0.0000e+00 3.5164e-07 +0.0000e+00 5.0000e-01 +0.0000e+00 5.0000e-01 +0.0000e+00 8 -- 16 1/2 - --> 1/2 + 1.37066233e+02 E1 9 -- 10 3/2 - --> 3/2 + 1.73345900e+00 E1 1 0 -3.2312e-27 +0.0000e+00 -2.0195e-28 +0.0000e+00 -3.6690e-17 +0.0000e+00 -3.0593e-17 +0.0000e+00 2 0 -3.5227e-11 +0.0000e+00 -2.6405e-12 +0.0000e+00 -4.0000e-01 +0.0000e+00 -4.0000e-01 +0.0000e+00 9 -- 11 3/2 - --> 5/2 + 1.80269316e+01 E1 1 0 0.0000e+00 +0.0000e+00 -4.1359e-25 +0.0000e+00 0.0000e+00 +0.0000e+00 -4.4967e-17 +0.0000e+00 2 0 3.0446e-08 +0.0000e+00 3.4415e-09 +0.0000e+00 3.7417e-01 +0.0000e+00 3.7417e-01 +0.0000e+00 9 -- 12 3/2 - --> 1/2 + 3.40060475e+01 E1 9 -- 13 3/2 - --> 3/2 + 3.77420218e+01 E1 1 0 -1.0340e-25 +0.0000e+00 0.0000e+00 +0.0000e+00 -2.9254e-17 +0.0000e+00 0.0000e+00 +0.0000e+00 2 0 -1.4138e-09 +0.0000e+00 -1.5028e-11 +0.0000e+00 -4.0000e-01 +0.0000e+00 -4.0000e-01 +0.0000e+00 9 -- 14 3/2 - --> 5/2 + 8.57861177e+01 E1 2 0 2.9385e-07 +0.0000e+00 1.6592e-07 +0.0000e+00 3.7417e-01 +0.0000e+00 3.7417e-01 +0.0000e+00 9 -- 15 3/2 - --> 3/2 + 1.08981260e+02 E1 1 0 0.0000e+00 +0.0000e+00 1.3235e-23 +0.0000e+00 0.0000e+00 +0.0000e+00 4.2656e-17 +0.0000e+00 2 0 -1.5524e-07 +0.0000e+00 -1.2411e-07 +0.0000e+00 -4.0000e-01 +0.0000e+00 -4.0000e-01 +0.0000e+00 9 -- 16 3/2 - --> 1/2 + 1.29901619e+02 E1 10 -- 11 3/2 + --> 5/2 + 1.62934726e+01 M1 2 0 5.0193e-12 +0.0000e+00 5.0193e-12 +0.0000e+00 3.7417e-01 +0.0000e+00 3.7417e-01 +0.0000e+00 10 -- 12 3/2 + --> 1/2 + 3.22725885e+01 M1 10 -- 13 3/2 + --> 3/2 + 3.60085628e+01 M1 2 0 -9.1548e-13 +0.0000e+00 -9.1548e-13 +0.0000e+00 -4.0000e-01 +0.0000e+00 -4.0000e-01 +0.0000e+00 10 -- 14 3/2 + --> 5/2 + 8.40526586e+01 M1 1 0 6.4623e-27 +0.0000e+00 6.4623e-27 +0.0000e+00 4.4676e-17 +0.0000e+00 4.4676e-17 +0.0000e+00 2 0 5.4123e-11 +0.0000e+00 5.4123e-11 +0.0000e+00 3.7417e-01 +0.0000e+00 3.7417e-01 +0.0000e+00 10 -- 15 3/2 + --> 3/2 + 1.07247801e+02 M1 1 0 -1.6156e-27 +0.0000e+00 -1.6156e-27 +0.0000e+00 -3.3084e-17 +0.0000e+00 -3.3084e-17 +0.0000e+00 2 0 -1.9533e-11 +0.0000e+00 -1.9533e-11 +0.0000e+00 -4.0000e-01 +0.0000e+00 -4.0000e-01 +0.0000e+00 10 -- 16 3/2 + --> 1/2 + 1.28168160e+02 M1 11 -- 13 5/2 + --> 3/2 + 1.97150902e+01 M1 1 0 -1.0097e-28 +0.0000e+00 -1.0097e-28 +0.0000e+00 -4.6879e-17 +0.0000e+00 -4.6879e-17 +0.0000e+00 2 0 2.1539e-13 +0.0000e+00 2.1539e-13 +0.0000e+00 1.0000e-01 +0.0000e+00 1.0000e-01 +0.0000e+00 11 -- 14 5/2 + --> 5/2 + 6.77591860e+01 M1 1 0 1.6156e-27 +0.0000e+00 1.6156e-27 +0.0000e+00 1.2583e-17 +0.0000e+00 1.2583e-17 +0.0000e+00 2 0 -5.4905e-11 +0.0000e+00 -5.4905e-11 +0.0000e+00 -4.2762e-01 +0.0000e+00 -4.2762e-01 +0.0000e+00 11 -- 15 5/2 + --> 3/2 + 9.09543288e+01 M1 2 0 5.5954e-13 +0.0000e+00 5.5954e-13 +0.0000e+00 1.0000e-01 +0.0000e+00 1.0000e-01 +0.0000e+00 12 -- 13 1/2 + --> 3/2 + 3.73597428e+00 M1 2 0 7.3304e-14 +0.0000e+00 7.3304e-14 +0.0000e+00 5.0000e-01 +0.0000e+00 5.0000e-01 +0.0000e+00 12 -- 15 1/2 + --> 3/2 + 7.49752129e+01 M1 2 0 9.4896e-11 +0.0000e+00 9.4896e-11 +0.0000e+00 5.0000e-01 +0.0000e+00 5.0000e-01 +0.0000e+00 12 -- 16 1/2 + --> 1/2 + 9.58955717e+01 M1 13 -- 14 3/2 + --> 5/2 + 4.80440959e+01 M1 2 0 1.8642e-11 +0.0000e+00 1.8642e-11 +0.0000e+00 3.7417e-01 +0.0000e+00 3.7417e-01 +0.0000e+00 13 -- 15 3/2 + --> 3/2 + 7.12392386e+01 M1 1 0 1.6156e-27 +0.0000e+00 1.6156e-27 +0.0000e+00 2.3346e-17 +0.0000e+00 2.3346e-17 +0.0000e+00 2 0 -2.7681e-11 +0.0000e+00 -2.7681e-11 +0.0000e+00 -4.0000e-01 +0.0000e+00 -4.0000e-01 +0.0000e+00 13 -- 16 3/2 + --> 1/2 + 9.21595975e+01 M1 14 -- 15 5/2 + --> 3/2 + 2.31951428e+01 M1 2 0 4.2992e-13 +0.0000e+00 4.2992e-13 +0.0000e+00 1.0000e-01 +0.0000e+00 1.0000e-01 +0.0000e+00 15 -- 16 3/2 + --> 1/2 + 2.09203588e+01 M1 --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Reduced density matrix of the fluorescence photons at selected solid angles for the prior excitation by incident plane-wave photons with given exp. Stokes parameters P1 = 0.0, P2 = 0.0, P3 = 0.0: Not yet implemented !! Gauge consistency: Babushkin against Coulomb, as a relative deviation (photoexcitation cross sections) -------------------------------------------------------------------------------- i-level-f i--J^P--f Energy [eV] deviation verdict -------------------------------------------------------------------------------- 1 -- 2 1/2 + --> 1/2 - 1.6130e+01 98.38 % gauges 50%+ 1 -- 3 1/2 + --> 3/2 - 2.9648e+01 89.26 % gauges 50%+ 1 -- 4 1/2 + --> 1/2 - 7.6572e+01 83.74 % gauges 50%+ 1 -- 6 1/2 + --> 1/2 + 1.1072e+02 0.00 % ok 1 -- 7 1/2 + --> 3/2 - 1.2721e+02 35.22 % gauges 20-50% 1 -- 8 1/2 + --> 1/2 - 1.4782e+02 37.82 % gauges 20-50% 1 -- 9 1/2 + --> 3/2 - 1.5498e+02 42.46 % gauges 20-50% 1 -- 10 1/2 + --> 3/2 + 1.5672e+02 0.00 % ok 1 -- 12 1/2 + --> 1/2 + 1.8899e+02 0.00 % ok 1 -- 13 1/2 + --> 3/2 + 1.9272e+02 0.00 % ok 1 -- 15 1/2 + --> 3/2 + 2.6396e+02 0.00 % ok 1 -- 16 1/2 + --> 1/2 + 2.8488e+02 0.00 % ok 2 -- 3 1/2 - --> 3/2 - 1.3518e+01 0.00 % ok 2 -- 4 1/2 - --> 1/2 - 6.0442e+01 0.00 % ok 2 -- 6 1/2 - --> 1/2 + 9.4592e+01 18.18 % ok 2 -- 7 1/2 - --> 3/2 - 1.1108e+02 0.00 % ok 2 -- 8 1/2 - --> 1/2 - 1.3169e+02 0.00 % ok 2 -- 9 1/2 - --> 3/2 - 1.3885e+02 0.00 % ok 2 -- 10 1/2 - --> 3/2 + 1.4059e+02 17.37 % ok 2 -- 12 1/2 - --> 1/2 + 1.7286e+02 19.22 % ok 2 -- 13 1/2 - --> 3/2 + 1.7659e+02 44.52 % gauges 20-50% 2 -- 15 1/2 - --> 3/2 + 2.4783e+02 67.20 % gauges 50%+ 2 -- 16 1/2 - --> 1/2 + 2.6875e+02 81.12 % gauges 50%+ 3 -- 4 3/2 - --> 1/2 - 4.6924e+01 0.00 % ok 3 -- 5 3/2 - --> 5/2 - 5.3924e+01 0.00 % ok 3 -- 6 3/2 - --> 1/2 + 8.1074e+01 22.65 % gauges 20-50% 3 -- 7 3/2 - --> 3/2 - 9.7567e+01 0.00 % ok 3 -- 8 3/2 - --> 1/2 - 1.1817e+02 0.00 % ok 3 -- 9 3/2 - --> 3/2 - 1.2533e+02 0.00 % ok 3 -- 10 3/2 - --> 3/2 + 1.2707e+02 23.35 % gauges 20-50% 3 -- 11 3/2 - --> 5/2 + 1.4336e+02 2.43 % ok 3 -- 12 3/2 - --> 1/2 + 1.5934e+02 33.51 % gauges 20-50% 3 -- 13 3/2 - --> 3/2 + 1.6308e+02 3.56 % ok 3 -- 14 3/2 - --> 5/2 + 2.1112e+02 76.05 % gauges 50%+ 3 -- 15 3/2 - --> 3/2 + 2.3432e+02 70.08 % gauges 50%+ 3 -- 16 3/2 - --> 1/2 + 2.5524e+02 73.54 % gauges 50%+ 4 -- 6 1/2 - --> 1/2 + 3.4150e+01 43.65 % gauges 20-50% 4 -- 7 1/2 - --> 3/2 - 5.0643e+01 0.00 % ok 4 -- 8 1/2 - --> 1/2 - 7.1246e+01 0.00 % ok 4 -- 9 1/2 - --> 3/2 - 7.8411e+01 0.00 % ok 4 -- 10 1/2 - --> 3/2 + 8.0144e+01 63.75 % gauges 50%+ 4 -- 12 1/2 - --> 1/2 + 1.1242e+02 0.82 % ok 4 -- 13 1/2 - --> 3/2 + 1.1615e+02 29.87 % gauges 20-50% 4 -- 15 1/2 - --> 3/2 + 1.8739e+02 51.60 % gauges 50%+ 4 -- 16 1/2 - --> 1/2 + 2.0831e+02 65.20 % gauges 50%+ 5 -- 7 5/2 - --> 3/2 - 4.3643e+01 0.00 % ok 5 -- 9 5/2 - --> 3/2 - 7.1411e+01 0.00 % ok 5 -- 10 5/2 - --> 3/2 + 7.3144e+01 35.35 % gauges 20-50% 5 -- 11 5/2 - --> 5/2 + 8.9438e+01 28.80 % gauges 20-50% 5 -- 13 5/2 - --> 3/2 + 1.0915e+02 25.38 % gauges 20-50% 5 -- 14 5/2 - --> 5/2 + 1.5720e+02 16.52 % ok 5 -- 15 5/2 - --> 3/2 + 1.8039e+02 14.34 % ok 6 -- 7 1/2 + --> 3/2 - 1.6493e+01 98.52 % gauges 50%+ 6 -- 8 1/2 + --> 1/2 - 3.7096e+01 97.13 % gauges 50%+ 6 -- 9 1/2 + --> 3/2 - 4.4260e+01 94.50 % gauges 50%+ 6 -- 10 1/2 + --> 3/2 + 4.5994e+01 0.00 % ok 6 -- 12 1/2 + --> 1/2 + 7.8266e+01 0.00 % ok 6 -- 13 1/2 + --> 3/2 + 8.2002e+01 0.00 % ok 6 -- 15 1/2 + --> 3/2 + 1.5324e+02 0.00 % ok 6 -- 16 1/2 + --> 1/2 + 1.7416e+02 0.00 % ok 7 -- 8 3/2 - --> 1/2 - 2.0603e+01 0.00 % ok 7 -- 9 3/2 - --> 3/2 - 2.7768e+01 0.00 % ok 7 -- 10 3/2 - --> 3/2 + 2.9501e+01 37.47 % gauges 20-50% 7 -- 11 3/2 - --> 5/2 + 4.5795e+01 74.65 % gauges 50%+ 7 -- 12 3/2 - --> 1/2 + 6.1774e+01 44.47 % gauges 20-50% 7 -- 13 3/2 - --> 3/2 + 6.5510e+01 0.77 % ok 7 -- 14 3/2 - --> 5/2 + 1.1355e+02 16.46 % ok 7 -- 15 3/2 - --> 3/2 + 1.3675e+02 18.58 % ok 7 -- 16 3/2 - --> 1/2 + 1.5767e+02 9.14 % ok 8 -- 9 1/2 - --> 3/2 - 7.1646e+00 0.00 % ok 8 -- 10 1/2 - --> 3/2 + 8.8981e+00 99.26 % gauges 50%+ 8 -- 12 1/2 - --> 1/2 + 4.1171e+01 25.49 % gauges 20-50% 8 -- 13 1/2 - --> 3/2 + 4.4907e+01 64.20 % gauges 50%+ 8 -- 15 1/2 - --> 3/2 + 1.1615e+02 22.07 % gauges 20-50% 8 -- 16 1/2 - --> 1/2 + 1.3707e+02 17.95 % ok 9 -- 10 3/2 - --> 3/2 + 1.7335e+00 92.50 % gauges 50%+ 9 -- 11 3/2 - --> 5/2 + 1.8027e+01 88.70 % gauges 50%+ 9 -- 12 3/2 - --> 1/2 + 3.4006e+01 82.10 % gauges 50%+ 9 -- 13 3/2 - --> 3/2 + 3.7742e+01 98.94 % gauges 50%+ 9 -- 14 3/2 - --> 5/2 + 8.5786e+01 43.54 % gauges 20-50% 9 -- 15 3/2 - --> 3/2 + 1.0898e+02 20.05 % gauges 20-50% 9 -- 16 3/2 - --> 1/2 + 1.2990e+02 6.30 % ok 10 -- 11 3/2 + --> 5/2 + 1.6293e+01 0.00 % ok 10 -- 12 3/2 + --> 1/2 + 3.2273e+01 0.00 % ok 10 -- 13 3/2 + --> 3/2 + 3.6009e+01 0.00 % ok 10 -- 14 3/2 + --> 5/2 + 8.4053e+01 0.00 % ok 10 -- 15 3/2 + --> 3/2 + 1.0725e+02 0.00 % ok 10 -- 16 3/2 + --> 1/2 + 1.2817e+02 0.00 % ok 11 -- 13 5/2 + --> 3/2 + 1.9715e+01 0.00 % ok 11 -- 14 5/2 + --> 5/2 + 6.7759e+01 0.00 % ok 11 -- 15 5/2 + --> 3/2 + 9.0954e+01 0.00 % ok 12 -- 13 1/2 + --> 3/2 + 3.7360e+00 0.00 % ok 12 -- 15 1/2 + --> 3/2 + 7.4975e+01 0.00 % ok 12 -- 16 1/2 + --> 1/2 + 9.5896e+01 0.00 % ok 13 -- 14 3/2 + --> 5/2 + 4.8044e+01 0.00 % ok 13 -- 15 3/2 + --> 3/2 + 7.1239e+01 0.00 % ok 13 -- 16 3/2 + --> 1/2 + 9.2160e+01 0.00 % ok 14 -- 15 5/2 + --> 3/2 + 2.3195e+01 0.00 % ok 15 -- 16 3/2 + --> 1/2 + 2.0920e+01 0.00 % ok -------------------------------------------------------------------------------- A large deviation is good evidence that a number is wrong; a small one is NOT evidence that it is right, since both gauges can miss the same correlation. testModule_PhotoExcitation():: [OK] Test the module ImpactExcitation ... testModule_ImpactExcitation():: [OK] Test the module MultiPhotonIonization ... testModule_MultiPhotonIonization():: [OK] Test the module PhotoIonization ... (Re-) Define the standard grid with 770 grid points. >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^2 2p_3/2^4 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -6.59572818e+02 -6.59583512e+02 +1.62127600e-05 2 2s_1/2 -1.65624854e+02 -1.65626275e+02 +8.57995336e-06 3 3s_1/2 -7.32843577e+01 -7.32847802e+01 +5.76495281e-06 4 4s_1/2 -4.10853281e+01 -4.10855060e+01 +4.33163097e-06 5 5s_1/2 -2.62328738e+01 -2.62329647e+01 +3.46681143e-06 6 6s_1/2 -1.81861024e+01 -1.81861550e+01 +2.88905391e-06 7 7s_1/2 -1.33439382e+01 -1.33439712e+01 +2.47602630e-06 : : 111 111s_1/2 +3.72024260e+07 -5.26262123e-02 +1.00000000e+00 112 112s_1/2 +7.89373530e+07 -5.16903656e-02 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -1.65626256e+02 -1.65626275e+02 +1.15767331e-07 2 3p_1/2 -7.32847734e+01 -7.32847802e+01 +9.20943435e-08 3 4p_1/2 -4.10855030e+01 -4.10855060e+01 +7.29331023e-08 4 5p_1/2 -2.62329632e+01 -2.62329647e+01 +5.96366488e-08 5 6p_1/2 -1.81861541e+01 -1.81861550e+01 +5.04144007e-08 6 7p_1/2 -1.33439706e+01 -1.33439712e+01 +4.35273424e-08 7 8p_1/2 -1.02061690e+01 -1.02061694e+01 +3.82595361e-08 : : 110 111p_1/2 +3.12837801e+07 -5.26262123e-02 +1.00000000e+00 111 112p_1/2 +6.61246595e+07 -5.16903656e-02 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -1.62704858e+02 -1.62704858e+02 +7.95504610e-13 2 3p_3/2 -7.24179626e+01 -7.24179626e+01 +1.96233838e-16 3 4p_3/2 -4.07203638e+01 -4.07203638e+01 -8.20641608e-13 4 5p_3/2 -2.60463105e+01 -2.60463105e+01 -1.29689008e-12 5 6p_3/2 -1.80782839e+01 -1.80782839e+01 -2.22556979e-12 6 7p_3/2 -1.32761162e+01 -1.32761162e+01 -2.36881186e-12 7 8p_3/2 -1.01607532e+01 -1.01607532e+01 -1.68321810e-12 : : 110 111p_3/2 +2.66569152e+07 -5.26093374e-02 +1.00000000e+00 111 112p_3/2 +5.12178371e+07 -5.16739387e-02 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -5.5937623e+02; self-cons'cy = 8.2199e-02 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.1068189e+02; self-cons'cy = 1.9885e-01 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.0409961e+02; self-cons'cy = 2.2811e-01 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.0213567e+02; self-cons'cy = 2.2870e-01 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -5.6740786e+02; self-cons'cy = 7.1279e-03 [1.8622e-02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.1311532e+02; self-cons'cy = 1.0873e-02 [1.8622e-02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.0725724e+02; self-cons'cy = 1.4940e-02 [2.0925e-02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.0518289e+02; self-cons'cy = 1.4698e-02 [2.0073e-02 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -5.6652165e+02; self-cons'cy = 7.8154e-04 [2.1241e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.1283311e+02; self-cons'cy = 1.2490e-03 [2.1241e-03 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.0689258e+02; self-cons'cy = 1.7028e-03 [2.3837e-03 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.0483053e+02; self-cons'cy = 1.6778e-03 [2.2857e-03 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -5.6651984e+02; self-cons'cy = 1.6016e-06 [4.0884e-06 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.1283251e+02; self-cons'cy = 2.6883e-06 [4.0884e-06 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.0689182e+02; self-cons'cy = 3.5170e-06 [4.5491e-06 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.0482980e+02; self-cons'cy = 3.4732e-06 [4.3479e-06 for sym-block kappa = -2] Iteration 5 for symmetries ... 1s_1/2:: en [a.u.] = -5.6651985e+02; self-cons'cy = 1.1758e-08 [4.4080e-08 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.1283251e+02; self-cons'cy = 2.5263e-08 [4.4080e-08 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.0689183e+02; self-cons'cy = 3.0778e-08 [4.6103e-08 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.0482981e+02; self-cons'cy = 3.0657e-08 [4.4250e-08 for sym-block kappa = -2] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 10.1 a.u.; outermost orbital reaches 0.72 a.u., largest extent/box = 0.071 (2s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 0^+ ... ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 0 + -2.326470509836e+03 -6.330648710730e+04 -6.330648710730e+04 0.000000000e+00 0.000000000e+00 (Re-) Define the standard grid with 770 grid points. >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^1 2p_3/2^4 >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^2 2p_3/2^3 >>> include Configuration: 1s_1/2^2 2s_1/2^1 2p_1/2^2 2p_3/2^4 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -6.59572818e+02 -6.59583512e+02 +1.62127600e-05 2 2s_1/2 -1.65624854e+02 -1.65626275e+02 +8.57995336e-06 3 3s_1/2 -7.32843577e+01 -7.32847802e+01 +5.76495281e-06 4 4s_1/2 -4.10853281e+01 -4.10855060e+01 +4.33163097e-06 5 5s_1/2 -2.62328738e+01 -2.62329647e+01 +3.46681143e-06 6 6s_1/2 -1.81861024e+01 -1.81861550e+01 +2.88905391e-06 7 7s_1/2 -1.33439382e+01 -1.33439712e+01 +2.47602630e-06 : : 111 111s_1/2 +3.72024260e+07 -5.26262123e-02 +1.00000000e+00 112 112s_1/2 +7.89373530e+07 -5.16903656e-02 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -1.65626256e+02 -1.65626275e+02 +1.15767331e-07 2 3p_1/2 -7.32847734e+01 -7.32847802e+01 +9.20943435e-08 3 4p_1/2 -4.10855030e+01 -4.10855060e+01 +7.29331023e-08 4 5p_1/2 -2.62329632e+01 -2.62329647e+01 +5.96366488e-08 5 6p_1/2 -1.81861541e+01 -1.81861550e+01 +5.04144007e-08 6 7p_1/2 -1.33439706e+01 -1.33439712e+01 +4.35273424e-08 7 8p_1/2 -1.02061690e+01 -1.02061694e+01 +3.82595361e-08 : : 110 111p_1/2 +3.12837801e+07 -5.26262123e-02 +1.00000000e+00 111 112p_1/2 +6.61246595e+07 -5.16903656e-02 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -1.62704858e+02 -1.62704858e+02 +7.95504610e-13 2 3p_3/2 -7.24179626e+01 -7.24179626e+01 +1.96233838e-16 3 4p_3/2 -4.07203638e+01 -4.07203638e+01 -8.20641608e-13 4 5p_3/2 -2.60463105e+01 -2.60463105e+01 -1.29689008e-12 5 6p_3/2 -1.80782839e+01 -1.80782839e+01 -2.22556979e-12 6 7p_3/2 -1.32761162e+01 -1.32761162e+01 -2.36881186e-12 7 8p_3/2 -1.01607532e+01 -1.01607532e+01 -1.68321810e-12 : : 110 111p_3/2 +2.66569152e+07 -5.26093374e-02 +1.00000000e+00 111 112p_3/2 +5.12178371e+07 -5.16739387e-02 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -5.6789350e+02; self-cons'cy = 7.4690e-02 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.1602685e+02; self-cons'cy = 1.7610e-01 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.1000584e+02; self-cons'cy = 2.0179e-01 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.0796332e+02; self-cons'cy = 2.0225e-01 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -5.7423527e+02; self-cons'cy = 5.5526e-03 [3.6245e-02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.1794818e+02; self-cons'cy = 8.2117e-03 [3.6245e-02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.1249361e+02; self-cons'cy = 1.1181e-02 [3.7060e-02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.1036505e+02; self-cons'cy = 1.1001e-02 [3.3964e-02 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -5.7363629e+02; self-cons'cy = 5.2182e-04 [3.5735e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.1775929e+02; self-cons'cy = 8.0137e-04 [3.5735e-03 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.1224975e+02; self-cons'cy = 1.0850e-03 [3.6512e-03 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.1012939e+02; self-cons'cy = 1.0688e-03 [3.3373e-03 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -5.7363559e+02; self-cons'cy = 6.0793e-07 [3.2923e-06 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.1775908e+02; self-cons'cy = 8.7608e-07 [3.2923e-06 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.1224950e+02; self-cons'cy = 1.1411e-06 [3.3671e-06 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.1012914e+02; self-cons'cy = 1.1230e-06 [3.0554e-06 for sym-block kappa = -2] Iteration 5 for symmetries ... 1s_1/2:: en [a.u.] = -5.7363560e+02; self-cons'cy = 7.3351e-09 [5.1423e-08 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.1775909e+02; self-cons'cy = 1.1271e-08 [5.1423e-08 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.1224950e+02; self-cons'cy = 1.4231e-08 [5.0011e-08 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.1012915e+02; self-cons'cy = 1.4052e-08 [4.5589e-08 for sym-block kappa = -2] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 10.1 a.u.; outermost orbital reaches 0.72 a.u., largest extent/box = 0.071 (2s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^+ ...> Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^- ...> Compute CI matrix of dimension 1 x 1 for the symmetry 3/2^- ... ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 3/2 - -2.218905259209e+03 -6.037948755015e+04 -6.037948755015e+04 0.000000000e+00 0.000000000e+00 2 1/2 - -2.216836124151e+03 -6.032318351735e+04 -6.032318351735e+04 5.630403280e+01 5.630403280e+01 3 1/2 + -2.210121123914e+03 -6.014045905377e+04 -6.014045905377e+04 1.827244636e+02 2.390284964e+02 PhotoIonization.computeLines(): The computation of photoionization amplitudes starts now ... -------------------------------------------------------------------------------------------------- Selected photoionization lines: ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- i-level-f i--J^P--f Energy_fi omega Energy e_p List of multipoles, gauges, kappas and total symmetries [eV] [eV] [eV] partial (multipole, gauge, total J^P) ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 1 -- 1 0 + --> 3/2 - 2.9270e+03 3.0000e+03 7.3000e+01 d_5/2 (E1, Cou; 1 -), d_5/2 (E1, Bab; 1 -), s_1/2 (E1, Cou; 1 -), s_1/2 (E1, Bab; 1 -) d_3/2 (E1, Cou; 1 -), d_3/2 (E1, Bab; 1 -), p_3/2 (M1, Mag; 1 +), p_1/2 (M1, Mag; 1 +) f_5/2 (M1, Mag; 1 +) 1 -- 1 0 + --> 3/2 - 2.9270e+03 4.0000e+03 1.0730e+03 d_5/2 (E1, Cou; 1 -), d_5/2 (E1, Bab; 1 -), s_1/2 (E1, Cou; 1 -), s_1/2 (E1, Bab; 1 -) d_3/2 (E1, Cou; 1 -), d_3/2 (E1, Bab; 1 -), p_3/2 (M1, Mag; 1 +), p_1/2 (M1, Mag; 1 +) f_5/2 (M1, Mag; 1 +) 1 -- 2 0 + --> 1/2 - 2.9833e+03 3.0000e+03 1.6696e+01 s_1/2 (E1, Cou; 1 -), s_1/2 (E1, Bab; 1 -), d_3/2 (E1, Cou; 1 -), d_3/2 (E1, Bab; 1 -) p_3/2 (M1, Mag; 1 +), p_1/2 (M1, Mag; 1 +) 1 -- 2 0 + --> 1/2 - 2.9833e+03 4.0000e+03 1.0167e+03 s_1/2 (E1, Cou; 1 -), s_1/2 (E1, Bab; 1 -), d_3/2 (E1, Cou; 1 -), d_3/2 (E1, Bab; 1 -) p_3/2 (M1, Mag; 1 +), p_1/2 (M1, Mag; 1 +) ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- A total of 30 channels need to be calculated. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=2.6827e+00, kappa=-3 [mpt=570, r[mtp]=6.2976e+00, smallest eigenvalue=-1.0807e-09]. >> Radial potential with effective charge Zbar=2.7000e+01 (Delta-Zbar=2.7801e-09) at r=1.0123e+01 a.u. >> Normalization with Coulomb functions: r = 6.297627237403781, iPhase = 0.21028445243348917, cPhase = -1.7689977064765798 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=2.6827e+00, kappa=-1 [mpt=570, r[mtp]=6.2976e+00, smallest eigenvalue=4.7590e-11]. >> Radial potential with effective charge Zbar=2.7000e+01 (Delta-Zbar=2.7801e-09) at r=1.0123e+01 a.u. >> Normalization with Coulomb functions: r = 6.297627237403781, iPhase = 0.637221166318104, cPhase = 1.1583290872099292 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=2.6827e+00, kappa=2 [mpt=570, r[mtp]=6.2976e+00, smallest eigenvalue=-1.4356e-09]. >> Radial potential with effective charge Zbar=2.7000e+01 (Delta-Zbar=2.7801e-09) at r=1.0123e+01 a.u. >> Normalization with Coulomb functions: r = 6.297627237403781, iPhase = 0.2140089205382444, cPhase = -1.7587722572712465 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=2.6827e+00, kappa=-2 [mpt=570, r[mtp]=6.2976e+00, smallest eigenvalue=1.1721e-09]. >> Radial potential with effective charge Zbar=2.7000e+01 (Delta-Zbar=2.7801e-09) at r=1.0123e+01 a.u. >> Normalization with Coulomb functions: r = 6.297627237403781, iPhase = 0.43306576175756933, cPhase = -0.35790801926098315 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=2.6827e+00, kappa=1 [mpt=570, r[mtp]=6.2976e+00, smallest eigenvalue=1.3909e-09]. >> Radial potential with effective charge Zbar=2.7000e+01 (Delta-Zbar=2.7801e-09) at r=1.0123e+01 a.u. >> Normalization with Coulomb functions: r = 6.297627237403781, iPhase = 0.4540959738613265, cPhase = -0.3268833542161731 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=2.6827e+00, kappa=3 [mpt=570, r[mtp]=6.2976e+00, smallest eigenvalue=-1.5429e-09]. >> Radial potential with effective charge Zbar=2.7000e+01 (Delta-Zbar=2.7801e-09) at r=1.0123e+01 a.u. >> Normalization with Coulomb functions: r = 6.297627237403781, iPhase = 0.09040305233980529, cPhase = -3.0878812960247464 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.9432e+01, kappa=-3 [mpt=570, r[mtp]=6.2976e+00, smallest eigenvalue=9.9149e-10]. >> Radial potential with effective charge Zbar=2.7000e+01 (Delta-Zbar=2.7801e-09) at r=1.0123e+01 a.u. >> Normalization with Coulomb functions: r = 6.297627237403781, iPhase = 0.205179267053109, cPhase = 2.951140891108728 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.9432e+01, kappa=-1 [mpt=570, r[mtp]=6.2976e+00, smallest eigenvalue=6.9010e-10]. >> Radial potential with effective charge Zbar=2.7000e+01 (Delta-Zbar=2.7801e-09) at r=1.0123e+01 a.u. >> Normalization with Coulomb functions: r = 6.297627237403781, iPhase = 0.617537426083723, cPhase = -1.048492926226138 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.9432e+01, kappa=2 [mpt=570, r[mtp]=6.2976e+00, smallest eigenvalue=-5.3976e-10]. >> Radial potential with effective charge Zbar=2.7000e+01 (Delta-Zbar=2.7801e-09) at r=1.0123e+01 a.u. >> Normalization with Coulomb functions: r = 6.297627237403781, iPhase = 0.20917957049731548, cPhase = -3.3214038824031364 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.9432e+01, kappa=-2 [mpt=570, r[mtp]=6.2976e+00, smallest eigenvalue=1.2424e-09]. >> Radial potential with effective charge Zbar=2.7000e+01 (Delta-Zbar=2.7801e-09) at r=1.0123e+01 a.u. >> Normalization with Coulomb functions: r = 6.297627237403781, iPhase = 0.40858447204818676, cPhase = -2.3327001403536394 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.9432e+01, kappa=1 [mpt=570, r[mtp]=6.2976e+00, smallest eigenvalue=-1.2566e-09]. >> Radial potential with effective charge Zbar=2.7000e+01 (Delta-Zbar=2.7801e-09) at r=1.0123e+01 a.u. >> Normalization with Coulomb functions: r = 6.297627237403781, iPhase = 0.42951635955317163, cPhase = -2.3013700471527683 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.9432e+01, kappa=3 [mpt=570, r[mtp]=6.2976e+00, smallest eigenvalue=1.4778e-10]. >> Radial potential with effective charge Zbar=2.7000e+01 (Delta-Zbar=2.7801e-09) at r=1.0123e+01 a.u. >> Normalization with Coulomb functions: r = 6.297627237403781, iPhase = 0.09752643034951004, cPhase = 2.1593244153876983 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=6.1358e-01, kappa=-1 [mpt=570, r[mtp]=6.2976e+00, smallest eigenvalue=-1.3865e-10]. >> Radial potential with effective charge Zbar=2.7000e+01 (Delta-Zbar=2.7801e-09) at r=1.0123e+01 a.u. >> Normalization with Coulomb functions: r = 6.297627237403781, iPhase = 0.6394935550610394, cPhase = 2.3633398937335057 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=6.1358e-01, kappa=2 [mpt=570, r[mtp]=6.2976e+00, smallest eigenvalue=8.6331e-10]. >> Radial potential with effective charge Zbar=2.7000e+01 (Delta-Zbar=2.7801e-09) at r=1.0123e+01 a.u. >> Normalization with Coulomb functions: r = 6.297627237403781, iPhase = 0.21540460067452802, cPhase = -0.6863914299782915 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=6.1358e-01, kappa=-2 [mpt=570, r[mtp]=6.2976e+00, smallest eigenvalue=5.9587e-10]. >> Radial potential with effective charge Zbar=2.7000e+01 (Delta-Zbar=2.7801e-09) at r=1.0123e+01 a.u. >> Normalization with Coulomb functions: r = 6.297627237403781, iPhase = 0.4359557814267398, cPhase = 0.8025303230086647 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=6.1358e-01, kappa=1 [mpt=570, r[mtp]=6.2976e+00, smallest eigenvalue=1.2971e-09]. >> Radial potential with effective charge Zbar=2.7000e+01 (Delta-Zbar=2.7801e-09) at r=1.0123e+01 a.u. >> Normalization with Coulomb functions: r = 6.297627237403781, iPhase = 0.45700743587612336, cPhase = 0.8335495741781265 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.7363e+01, kappa=-1 [mpt=570, r[mtp]=6.2976e+00, smallest eigenvalue=-6.9019e-11]. >> Radial potential with effective charge Zbar=2.7000e+01 (Delta-Zbar=2.7801e-09) at r=1.0123e+01 a.u. >> Normalization with Coulomb functions: r = 6.297627237403781, iPhase = 0.6194514355018869, cPhase = -1.1425169650643463 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.7363e+01, kappa=2 [mpt=570, r[mtp]=6.2976e+00, smallest eigenvalue=-9.5496e-10]. >> Radial potential with effective charge Zbar=2.7000e+01 (Delta-Zbar=2.7801e-09) at r=1.0123e+01 a.u. >> Normalization with Coulomb functions: r = 6.297627237403781, iPhase = 0.2104245328919001, cPhase = -3.435650881316422 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.7363e+01, kappa=-2 [mpt=570, r[mtp]=6.2976e+00, smallest eigenvalue=1.4707e-09]. >> Radial potential with effective charge Zbar=2.7000e+01 (Delta-Zbar=2.7801e-09) at r=1.0123e+01 a.u. >> Normalization with Coulomb functions: r = 6.297627237403781, iPhase = 0.41090716503088603, cPhase = -2.4346252040832073 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.7363e+01, kappa=1 [mpt=570, r[mtp]=6.2976e+00, smallest eigenvalue=6.7030e-10]. >> Radial potential with effective charge Zbar=2.7000e+01 (Delta-Zbar=2.7801e-09) at r=1.0123e+01 a.u. >> Normalization with Coulomb functions: r = 6.297627237403781, iPhase = 0.4318787399645139, cPhase = -2.403317821038155 Selected photoionization lines and phases: ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- i-level-f i--J^P--f Energy_fi omega Energy e_p List of multipoles, gauges, kappas and total symmetries [eV] [eV] [eV] partial (multipole, gauge, total J^P, phase) ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 1 -- 1 0 + --> 3/2 - 2.9270e+03 3.0000e+03 7.3000e+01 d_5/2 (E1, Cou; 1 -; -1.5587e+00), d_5/2 (E1, Bab; 1 -; -1.5587e+00) s_1/2 (E1, Cou; 1 -; 1.7956e+00), s_1/2 (E1, Bab; 1 -; 1.7956e+00), d_3/2 (E1, Cou; 1 -; -1.5448e+00) d_3/2 (E1, Bab; 1 -; -1.5448e+00), p_3/2 (M1, Mag; 1 +; 7.5158e-02) p_1/2 (M1, Mag; 1 +; 1.2721e-01), f_5/2 (M1, Mag; 1 +; -2.9975e+00) 1 -- 1 0 + --> 3/2 - 2.9270e+03 4.0000e+03 1.0730e+03 d_5/2 (E1, Cou; 1 -; 3.1563e+00), d_5/2 (E1, Bab; 1 -; 3.1563e+00), s_1/2 (E1, Cou; 1 -; -4.3096e-01) s_1/2 (E1, Bab; 1 -; -4.3096e-01), d_3/2 (E1, Cou; 1 -; -3.1122e+00) d_3/2 (E1, Bab; 1 -; -3.1122e+00), p_3/2 (M1, Mag; 1 +; -1.9241e+00) p_1/2 (M1, Mag; 1 +; -1.8719e+00), f_5/2 (M1, Mag; 1 +; 2.2569e+00) 1 -- 2 0 + --> 1/2 - 2.9833e+03 3.0000e+03 1.6696e+01 s_1/2 (E1, Cou; 1 -; 3.0028e+00), s_1/2 (E1, Bab; 1 -; 3.0028e+00), d_3/2 (E1, Cou; 1 -; -4.7099e-01) d_3/2 (E1, Bab; 1 -; -4.7099e-01), p_3/2 (M1, Mag; 1 +; 1.2385e+00) p_1/2 (M1, Mag; 1 +; 1.2906e+00) 1 -- 2 0 + --> 1/2 - 2.9833e+03 4.0000e+03 1.0167e+03 s_1/2 (E1, Cou; 1 -; -5.2307e-01), s_1/2 (E1, Bab; 1 -; -5.2307e-01) d_3/2 (E1, Cou; 1 -; -3.2252e+00), d_3/2 (E1, Bab; 1 -; -3.2252e+00) p_3/2 (M1, Mag; 1 +; -2.0237e+00), p_1/2 (M1, Mag; 1 +; -1.9714e+00) ----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- A total of 30 channels has been calculated. Total photoionization cross sections for initially unpolarized atoms by unpolarized plane-wave photons: ---------------------------------------------------------------------------------------------------------------------------------- i-level-f i--J^P--f f--Energy--i omega Energy e_p Multipoles Cou -- Cross section -- Bab [eV] [eV] [eV] [barn] [barn] ---------------------------------------------------------------------------------------------------------------------------------- 1 -- 1 0 + --> 3/2 - 2.927000e+03 3.000000e+03 7.300044e+01 E1, M1 7.838887e+04 7.458764e+04 1 -- 1 0 + --> 3/2 - 2.927000e+03 4.000000e+03 1.073000e+03 E1, M1 3.389021e+04 3.213653e+04 1 -- 2 0 + --> 1/2 - 2.983304e+03 3.000000e+03 1.669641e+01 E1, M1 4.184465e+04 3.984921e+04 1 -- 2 0 + --> 1/2 - 2.983304e+03 4.000000e+03 1.016696e+03 E1, M1 1.831454e+04 1.737658e+04 ---------------------------------------------------------------------------------------------------------------------------------- Total photoionization cross sections, summed over all final levels: Each row sums the line-resolved cross sections above over ALL final levels f that belong to the given initial level i and photon energy, and over the partial waves of the photo-electron. It is the direct (non-resonant) cross section only: no resonant excitation-autoionization, no shake-off and no multiple ionization are contained. If the lines cover more than one ionized subshell, this sum runs over those subshells as well and is then the grand total. ------------------------------------------------------------------------------------------------ i-level i--J^P omega No lines Cou -- Total cross section -- Bab [eV] [barn] [barn] ------------------------------------------------------------------------------------------------ 1 0 + 3.000000e+03 2 1.202335e+05 1.144368e+05 1 0 + 4.000000e+03 2 5.220474e+04 4.951311e+04 ------------------------------------------------------------------------------------------------ Angular beta-parameters in E1 approximation for unpolarized target atoms with Ji = 0, 1/2, 1: ------------------------------------------------------------------------------------------------------------------------ i-level-f i--J^P--f f--Energy--i omega Energy e_p Cou -- angular beta_2 -- Bab [eV] [eV] [eV] ------------------------------------------------------------------------------------------------------------------------ 1 -- 1 0 + --> 3/2 - 2.927000e+03 3.000000e+03 7.300044e+01 1.477211e+00 1.494776e+00 1 -- 1 0 + --> 3/2 - 2.927000e+03 4.000000e+03 1.073000e+03 1.469588e+00 1.484552e+00 1 -- 2 0 + --> 1/2 - 2.983304e+03 3.000000e+03 1.669641e+01 1.431156e+00 1.448388e+00 1 -- 2 0 + --> 1/2 - 2.983304e+03 4.000000e+03 1.016696e+03 1.440243e+00 1.455616e+00 ------------------------------------------------------------------------------------------------------------------------ Gauge consistency: Babushkin against Coulomb, as a relative deviation (photoionisation cross sections) -------------------------------------------------------------------------------- i-level-f i--J^P--f Energy [eV] deviation verdict -------------------------------------------------------------------------------- 1 -- 1 0 + --> 3/2 - 3.0000e+03 4.85 % ok 1 -- 1 0 + --> 3/2 - 4.0000e+03 5.17 % ok 1 -- 2 0 + --> 1/2 - 3.0000e+03 4.77 % ok 1 -- 2 0 + --> 1/2 - 4.0000e+03 5.12 % ok -------------------------------------------------------------------------------- A large deviation is good evidence that a number is wrong; a small one is NOT evidence that it is right, since both gauges can miss the same correlation. testModule_PhotoIonization():: [OK] Test the module PhotoRecombination ... (Re-) Define the standard grid with 910 grid points. >>> include Configuration: 1s_1/2^2 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -7.21385120e+01 -7.21385593e+01 +6.55305790e-07 2 2s_1/2 -1.80433022e+01 -1.80433081e+01 +3.29716221e-07 3 3s_1/2 -8.01539078e+00 -8.01539255e+00 +2.20001392e-07 4 4s_1/2 -4.50703164e+00 -4.50703270e+00 +2.34191022e-07 5 5s_1/2 -2.88259453e+00 -2.88376608e+00 +4.06422820e-04 6 6s_1/2 -1.92482668e+00 -2.00224317e+00 +4.02199845e-02 7 7s_1/2 -9.26767975e-01 -1.47082901e+00 +5.87052048e-01 : : 131 131s_1/2 +3.74993808e+07 -4.19580437e-03 +1.00000000e+00 132 132s_1/2 +7.92359878e+07 -4.13247057e-03 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -6.1474425e+01; self-cons'cy = 7.9813e-02 [1.0000e+02 for sym-block kappa = -1] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -6.1704092e+01; self-cons'cy = 1.8645e-03 [8.6194e-03 for sym-block kappa = -1] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -6.1694175e+01; self-cons'cy = 8.0361e-05 [3.4229e-04 for sym-block kappa = -1] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -6.1694211e+01; self-cons'cy = 2.8589e-07 [1.2447e-06 for sym-block kappa = -1] Iteration 5 for symmetries ... 1s_1/2:: en [a.u.] = -6.1694211e+01; self-cons'cy = 9.3560e-11 [5.0946e-10 for sym-block kappa = -1] >> Radial box: box 6.5 a.u.; outermost orbital reaches 0.78 a.u., largest extent/box = 0.119 (1s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 0^+ ... ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 0 + -1.368644793067e+02 -3.724272178842e+03 -3.724272178842e+03 0.000000000e+00 0.000000000e+00 (Re-) Define the standard grid with 910 grid points. >>> include Configuration: 1s_1/2^2 2s_1/2^1 >>> include Configuration: 1s_1/2^2 3s_1/2^1 >>> include Configuration: 1s_1/2^2 3p_1/2^0 3p_3/2^1 >>> include Configuration: 1s_1/2^2 3p_1/2^1 3p_3/2^0 >>> include Configuration: 1s_1/2^2 3d_3/2^0 3d_5/2^1 >>> include Configuration: 1s_1/2^2 3d_3/2^1 3d_5/2^0 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -7.21385120e+01 -7.21385593e+01 +6.55305790e-07 2 2s_1/2 -1.80433022e+01 -1.80433081e+01 +3.29716221e-07 3 3s_1/2 -8.01539078e+00 -8.01539255e+00 +2.20001392e-07 4 4s_1/2 -4.50703164e+00 -4.50703270e+00 +2.34191022e-07 5 5s_1/2 -2.88259453e+00 -2.88376608e+00 +4.06422820e-04 6 6s_1/2 -1.92482668e+00 -2.00224317e+00 +4.02199845e-02 7 7s_1/2 -9.26767975e-01 -1.47082901e+00 +5.87052048e-01 : : 131 131s_1/2 +3.74993808e+07 -4.19580437e-03 +1.00000000e+00 132 132s_1/2 +7.92359878e+07 -4.13247057e-03 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -1.80433081e+01 -1.80433081e+01 +4.75455158e-10 2 3p_1/2 -8.01539254e+00 -8.01539255e+00 +3.77049897e-10 3 4p_1/2 -4.50703249e+00 -4.50703270e+00 +4.69013417e-08 4 5p_1/2 -2.88284955e+00 -2.88376608e+00 +3.17925649e-04 5 6p_1/2 -1.93441346e+00 -2.00224317e+00 +3.50647457e-02 6 7p_1/2 -9.66943121e-01 -1.47082901e+00 +5.21112235e-01 7 8p_1/2 +3.02727405e-01 -1.12597992e+00 +4.71945155e+00 : : 130 131p_1/2 +3.15793318e+07 -4.19580437e-03 +1.00000000e+00 131 132p_1/2 +6.64215339e+07 -4.13247057e-03 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -1.80086350e+01 -1.80086350e+01 +6.95406160e-13 2 3p_3/2 -8.00511740e+00 -8.00511740e+00 +9.14238957e-14 3 4p_3/2 -4.50269835e+00 -4.50269857e+00 +4.76979852e-08 4 5p_3/2 -2.88062012e+00 -2.88154739e+00 +3.21898531e-04 5 6p_3/2 -1.93275672e+00 -2.00095940e+00 +3.52877718e-02 6 7p_3/2 -9.64802786e-01 -1.47002067e+00 +5.23648863e-01 7 8p_3/2 +3.05461823e-01 -1.12543844e+00 +4.68438331e+00 : : 130 131p_3/2 +2.69533298e+07 -4.19568115e-03 +1.00000000e+00 131 132p_3/2 +5.15166652e+07 -4.13235013e-03 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 3d_3/2 -8.00511740e+00 -8.00511740e+00 +3.68336224e-12 2 4d_3/2 -4.50269848e+00 -4.50269857e+00 +1.97623633e-08 3 5d_3/2 -2.88100029e+00 -2.88154739e+00 +1.89900078e-04 4 6d_3/2 -1.94951713e+00 -2.00095940e+00 +2.63871846e-02 5 7d_3/2 -1.03944794e+00 -1.47002067e+00 +4.14232125e-01 6 8d_3/2 +1.56270341e-01 -1.12543844e+00 +8.20186847e+00 7 9d_3/2 +1.63899499e+00 -8.89204706e-01 +1.54253046e+00 : : 129 131d_3/2 +2.28811156e+07 -4.19568115e-03 +1.00000000e+00 130 132d_3/2 +4.33091496e+07 -4.13235013e-03 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 3d_5/2 -8.00170477e+00 -8.00170477e+00 +6.62661935e-13 2 4d_5/2 -4.50125854e+00 -4.50125863e+00 +2.01507744e-08 3 5d_5/2 -2.88026082e+00 -2.88081013e+00 +1.90715280e-04 4 6d_5/2 -1.94899142e+00 -2.00053275e+00 +2.64451292e-02 5 7d_5/2 -1.03878230e+00 -1.46975200e+00 +4.14879708e-01 6 8d_5/2 +1.57129158e-01 -1.12525846e+00 +8.16135994e+00 7 9d_5/2 +1.64003698e+00 -8.89078304e-01 +1.54210869e+00 : : 129 131d_5/2 +1.97422246e+07 -4.19564017e-03 +1.00000000e+00 130 132d_5/2 +3.51759546e+07 -4.13231008e-03 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -6.0115201e+01; self-cons'cy = 9.0911e-02 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.2930476e+01; self-cons'cy = 1.6507e-01 [1.0000e+02 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -5.3698895e+00; self-cons'cy = 1.9764e-01 [1.0000e+02 for sym-block kappa = -1] 3p_1/2:: en [a.u.] = -5.1835781e+00; self-cons'cy = 2.1455e-01 [1.0000e+02 for sym-block kappa = 1] 3p_3/2:: en [a.u.] = -5.1772908e+00; self-cons'cy = 2.1452e-01 [1.0000e+02 for sym-block kappa = -2] 3d_3/2:: en [a.u.] = -5.0510189e+00; self-cons'cy = 2.2626e-01 [1.0000e+02 for sym-block kappa = 2] 3d_5/2:: en [a.u.] = -5.0493961e+00; self-cons'cy = 2.2621e-01 [1.0000e+02 for sym-block kappa = -3] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -6.0564849e+01; self-cons'cy = 3.7260e-03 [7.3973e-02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.3055369e+01; self-cons'cy = 4.8062e-03 [7.3973e-02 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -5.4427523e+00; self-cons'cy = 6.7387e-03 [7.3973e-02 for sym-block kappa = -1] 3p_1/2:: en [a.u.] = -5.2596182e+00; self-cons'cy = 7.2813e-03 [8.2467e-02 for sym-block kappa = 1] 3p_3/2:: en [a.u.] = -5.2532550e+00; self-cons'cy = 7.2829e-03 [8.1176e-02 for sym-block kappa = -2] 3d_3/2:: en [a.u.] = -5.1142121e+00; self-cons'cy = 6.2166e-03 [2.1477e-01 for sym-block kappa = 2] 3d_5/2:: en [a.u.] = -5.1125639e+00; self-cons'cy = 6.2161e-03 [2.1223e-01 for sym-block kappa = -3] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -6.0549383e+01; self-cons'cy = 1.2770e-04 [1.8553e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.3052320e+01; self-cons'cy = 1.1676e-04 [1.8553e-03 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -5.4414155e+00; self-cons'cy = 1.2281e-04 [1.8553e-03 for sym-block kappa = -1] 3p_1/2:: en [a.u.] = -5.2582434e+00; self-cons'cy = 1.3071e-04 [2.0332e-03 for sym-block kappa = 1] 3p_3/2:: en [a.u.] = -5.2518827e+00; self-cons'cy = 1.3063e-04 [1.9975e-03 for sym-block kappa = -2] 3d_3/2:: en [a.u.] = -5.1131961e+00; self-cons'cy = 9.9341e-05 [5.8062e-03 for sym-block kappa = 2] 3d_5/2:: en [a.u.] = -5.1115486e+00; self-cons'cy = 9.9301e-05 [5.7188e-03 for sym-block kappa = -3] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -6.0549734e+01; self-cons'cy = 2.8972e-06 [1.0518e-05 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.3052364e+01; self-cons'cy = 1.6845e-06 [1.0518e-05 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -5.4414299e+00; self-cons'cy = 1.3233e-06 [1.0518e-05 for sym-block kappa = -1] 3p_1/2:: en [a.u.] = -5.2582581e+00; self-cons'cy = 1.4033e-06 [1.1255e-05 for sym-block kappa = 1] 3p_3/2:: en [a.u.] = -5.2518974e+00; self-cons'cy = 1.3987e-06 [1.1018e-05 for sym-block kappa = -2] 3d_3/2:: en [a.u.] = -5.1132017e+00; self-cons'cy = 5.5387e-07 [9.8905e-06 for sym-block kappa = 2] 3d_5/2:: en [a.u.] = -5.1115543e+00; self-cons'cy = 5.5302e-07 [9.6908e-06 for sym-block kappa = -3] Iteration 5 for symmetries ... 1s_1/2:: en [a.u.] = -6.0549719e+01; self-cons'cy = 1.2570e-07 [9.6442e-07 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.3052362e+01; self-cons'cy = 8.5038e-08 [9.6442e-07 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -5.4414292e+00; self-cons'cy = 6.9516e-08 [9.6442e-07 for sym-block kappa = -1] 3p_1/2:: en [a.u.] = -5.2582573e+00; self-cons'cy = 7.2995e-08 [1.0399e-06 for sym-block kappa = 1] 3p_3/2:: en [a.u.] = -5.2518966e+00; self-cons'cy = 7.2834e-08 [1.0205e-06 for sym-block kappa = -2] 3d_3/2:: en [a.u.] = -5.1132013e+00; self-cons'cy = 4.1117e-08 [2.3715e-06 for sym-block kappa = 2] 3d_5/2:: en [a.u.] = -5.1115538e+00; self-cons'cy = 4.1075e-08 [2.3349e-06 for sym-block kappa = -3] Iteration 6 for symmetries ... 1s_1/2:: en [a.u.] = -6.0549719e+01; self-cons'cy = 6.7463e-10 [6.7463e-10 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.3052362e+01; self-cons'cy = 3.0560e-10 [6.7463e-10 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -5.4414292e+00; self-cons'cy = 1.8675e-10 [6.7463e-10 for sym-block kappa = -1] 3p_1/2:: en [a.u.] = -5.2582573e+00; self-cons'cy = 1.9853e-10 [3.7497e-10 for sym-block kappa = 1] 3p_3/2:: en [a.u.] = -5.2518966e+00; self-cons'cy = 1.9734e-10 [3.7403e-10 for sym-block kappa = -2] 3d_3/2:: en [a.u.] = -5.1132013e+00; self-cons'cy = 2.1456e-11 [7.1853e-09 for sym-block kappa = 2] 3d_5/2:: en [a.u.] = -5.1115538e+00; self-cons'cy = 2.0630e-11 [7.0322e-09 for sym-block kappa = -3] >>> Sign changed for orbital 3p_3/2 >>> Sign changed for orbital 3p_1/2 >>> Sign changed for orbital 2s_1/2 >> Radial box: box 6.5 a.u.; outermost orbital reaches 4.20 a.u., largest extent/box = 0.641 (3s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 2 x 2 for the symmetry 1/2^+ ...> Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^- ...> Compute CI matrix of dimension 1 x 1 for the symmetry 3/2^+ ...> Compute CI matrix of dimension 1 x 1 for the symmetry 3/2^- ...> Compute CI matrix of dimension 1 x 1 for the symmetry 5/2^+ ... ... done. ... done. ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 1/2 + -1.503668393471e+02 -4.091690110081e+03 -4.091690110081e+03 0.000000000e+00 0.000000000e+00 2 1/2 + -1.427010379588e+02 -3.883093029350e+03 -3.883093029350e+03 2.085970807e+02 2.085970807e+02 3 1/2 - -1.425006534657e+02 -3.877640289556e+03 -3.877640289556e+03 5.452739794e+00 2.140498205e+02 4 3/2 - -1.424948742794e+02 -3.877483029887e+03 -3.877483029887e+03 1.572596691e-01 2.142070802e+02 5 3/2 + -1.424234118990e+02 -3.875538439469e+03 -3.875538439469e+03 1.944590418e+00 2.161516706e+02 6 5/2 + -1.424217557088e+02 -3.875493372239e+03 -3.875493372239e+03 4.506723048e-02 2.161967378e+02 PhotoRecombination.computeLines(): The computation of photo-recombination properties starts now ... -------------------------------------------------------------------------------------------------------- Selected photorecombination lines: ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- i-level-f i--J^P--f Energy_if Energy e_r omega beta^2* List of multipoles, gauges, kappas and total symmetries [eV] [eV] [eV] gamma^2 partial (multipole, gauge, total J^P) ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 1 -- 1 0 + --> 1/2 + 3.6742e+02 1.0000e+01 3.7742e+02 3.91e-05 p_1/2 (E1, Cou; 1/2 -), p_1/2 (E1, Bab; 1/2 -), p_3/2 (E1, Cou; 3/2 -) p_3/2 (E1, Bab; 3/2 -), s_1/2 (M1, Mag; 1/2 +), d_3/2 (M1, Mag; 3/2 +) 1 -- 2 0 + --> 1/2 + 1.5882e+02 1.0000e+01 1.6882e+02 3.91e-05 p_1/2 (E1, Cou; 1/2 -), p_1/2 (E1, Bab; 1/2 -), p_3/2 (E1, Cou; 3/2 -) p_3/2 (E1, Bab; 3/2 -), s_1/2 (M1, Mag; 1/2 +), d_3/2 (M1, Mag; 3/2 +) 1 -- 3 0 + --> 1/2 - 1.5337e+02 1.0000e+01 1.6337e+02 3.91e-05 s_1/2 (E1, Cou; 1/2 +), s_1/2 (E1, Bab; 1/2 +), d_3/2 (E1, Cou; 3/2 +) d_3/2 (E1, Bab; 3/2 +), p_1/2 (M1, Mag; 1/2 -), p_3/2 (M1, Mag; 3/2 -) 1 -- 4 0 + --> 3/2 - 1.5321e+02 1.0000e+01 1.6321e+02 3.91e-05 s_1/2 (E1, Cou; 1/2 +), s_1/2 (E1, Bab; 1/2 +), d_3/2 (E1, Cou; 3/2 +) d_3/2 (E1, Bab; 3/2 +), p_1/2 (M1, Mag; 1/2 -), p_3/2 (M1, Mag; 3/2 -) 1 -- 5 0 + --> 3/2 + 1.5127e+02 1.0000e+01 1.6127e+02 3.91e-05 p_1/2 (E1, Cou; 1/2 -), p_1/2 (E1, Bab; 1/2 -), p_3/2 (E1, Cou; 3/2 -) p_3/2 (E1, Bab; 3/2 -), s_1/2 (M1, Mag; 1/2 +), d_3/2 (M1, Mag; 3/2 +) 1 -- 6 0 + --> 5/2 + 1.5122e+02 1.0000e+01 1.6122e+02 3.91e-05 p_3/2 (E1, Cou; 3/2 -), p_3/2 (E1, Bab; 3/2 -), d_3/2 (M1, Mag; 3/2 +) ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.6749e-01, kappa=1 [mpt=710, r[mtp]=4.6111e+00, smallest eigenvalue=3.5055e-10]. >> Radial potential with effective charge Zbar=1.0000e+01 (Delta-Zbar=4.8255e-11) at r=6.5484e+00 a.u. >> Normalization with Coulomb functions: r = 4.611147932655431, iPhase = 0.1386718204870141, cPhase = -0.39578864061551045 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.6749e-01, kappa=-2 [mpt=710, r[mtp]=4.6111e+00, smallest eigenvalue=4.0729e-11]. >> Radial potential with effective charge Zbar=1.0000e+01 (Delta-Zbar=4.8255e-11) at r=6.5484e+00 a.u. >> Normalization with Coulomb functions: r = 4.611147932655431, iPhase = 0.13753322880402347, cPhase = -0.3999815975950911 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.6749e-01, kappa=-1 [mpt=710, r[mtp]=4.6111e+00, smallest eigenvalue=3.1712e-11]. >> Radial potential with effective charge Zbar=1.0000e+01 (Delta-Zbar=4.8255e-11) at r=6.5484e+00 a.u. >> Normalization with Coulomb functions: r = 4.611147932655431, iPhase = 0.2713912687046928, cPhase = 1.0894850356131451 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.6749e-01, kappa=2 [mpt=710, r[mtp]=4.6111e+00, smallest eigenvalue=2.9350e-10]. >> Radial potential with effective charge Zbar=1.0000e+01 (Delta-Zbar=4.8255e-11) at r=6.5484e+00 a.u. >> Normalization with Coulomb functions: r = 4.611147932655431, iPhase = 0.048857999590925585, cPhase = -1.8009656800696017 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.6749e-01, kappa=1 [mpt=710, r[mtp]=4.6111e+00, smallest eigenvalue=3.5055e-10]. >> Radial potential with effective charge Zbar=1.0000e+01 (Delta-Zbar=4.8255e-11) at r=6.5484e+00 a.u. >> Normalization with Coulomb functions: r = 4.611147932655431, iPhase = 0.1386718204870141, cPhase = -0.39578864061551045 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.6749e-01, kappa=-2 [mpt=710, r[mtp]=4.6111e+00, smallest eigenvalue=4.0729e-11]. >> Radial potential with effective charge Zbar=1.0000e+01 (Delta-Zbar=4.8255e-11) at r=6.5484e+00 a.u. >> Normalization with Coulomb functions: r = 4.611147932655431, iPhase = 0.13753322880402347, cPhase = -0.3999815975950911 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.6749e-01, kappa=-1 [mpt=710, r[mtp]=4.6111e+00, smallest eigenvalue=3.1712e-11]. >> Radial potential with effective charge Zbar=1.0000e+01 (Delta-Zbar=4.8255e-11) at r=6.5484e+00 a.u. >> Normalization with Coulomb functions: r = 4.611147932655431, iPhase = 0.2713912687046928, cPhase = 1.0894850356131451 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.6749e-01, kappa=2 [mpt=710, r[mtp]=4.6111e+00, smallest eigenvalue=2.9350e-10]. >> Radial potential with effective charge Zbar=1.0000e+01 (Delta-Zbar=4.8255e-11) at r=6.5484e+00 a.u. >> Normalization with Coulomb functions: r = 4.611147932655431, iPhase = 0.048857999590925585, cPhase = -1.8009656800696017 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.6749e-01, kappa=-1 [mpt=710, r[mtp]=4.6111e+00, smallest eigenvalue=3.1712e-11]. >> Radial potential with effective charge Zbar=1.0000e+01 (Delta-Zbar=4.8255e-11) at r=6.5484e+00 a.u. >> Normalization with Coulomb functions: r = 4.611147932655431, iPhase = 0.2713912687046928, cPhase = 1.0894850356131451 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.6749e-01, kappa=2 [mpt=710, r[mtp]=4.6111e+00, smallest eigenvalue=2.9350e-10]. >> Radial potential with effective charge Zbar=1.0000e+01 (Delta-Zbar=4.8255e-11) at r=6.5484e+00 a.u. >> Normalization with Coulomb functions: r = 4.611147932655431, iPhase = 0.048857999590925585, cPhase = -1.8009656800696017 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.6749e-01, kappa=1 [mpt=710, r[mtp]=4.6111e+00, smallest eigenvalue=3.5055e-10]. >> Radial potential with effective charge Zbar=1.0000e+01 (Delta-Zbar=4.8255e-11) at r=6.5484e+00 a.u. >> Normalization with Coulomb functions: r = 4.611147932655431, iPhase = 0.1386718204870141, cPhase = -0.39578864061551045 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.6749e-01, kappa=-2 [mpt=710, r[mtp]=4.6111e+00, smallest eigenvalue=4.0729e-11]. >> Radial potential with effective charge Zbar=1.0000e+01 (Delta-Zbar=4.8255e-11) at r=6.5484e+00 a.u. >> Normalization with Coulomb functions: r = 4.611147932655431, iPhase = 0.13753322880402347, cPhase = -0.3999815975950911 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.6749e-01, kappa=-1 [mpt=710, r[mtp]=4.6111e+00, smallest eigenvalue=3.1712e-11]. >> Radial potential with effective charge Zbar=1.0000e+01 (Delta-Zbar=4.8255e-11) at r=6.5484e+00 a.u. >> Normalization with Coulomb functions: r = 4.611147932655431, iPhase = 0.2713912687046928, cPhase = 1.0894850356131451 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.6749e-01, kappa=2 [mpt=710, r[mtp]=4.6111e+00, smallest eigenvalue=2.9350e-10]. >> Radial potential with effective charge Zbar=1.0000e+01 (Delta-Zbar=4.8255e-11) at r=6.5484e+00 a.u. >> Normalization with Coulomb functions: r = 4.611147932655431, iPhase = 0.048857999590925585, cPhase = -1.8009656800696017 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.6749e-01, kappa=1 [mpt=710, r[mtp]=4.6111e+00, smallest eigenvalue=3.5055e-10]. >> Radial potential with effective charge Zbar=1.0000e+01 (Delta-Zbar=4.8255e-11) at r=6.5484e+00 a.u. >> Normalization with Coulomb functions: r = 4.611147932655431, iPhase = 0.1386718204870141, cPhase = -0.39578864061551045 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.6749e-01, kappa=-2 [mpt=710, r[mtp]=4.6111e+00, smallest eigenvalue=4.0729e-11]. >> Radial potential with effective charge Zbar=1.0000e+01 (Delta-Zbar=4.8255e-11) at r=6.5484e+00 a.u. >> Normalization with Coulomb functions: r = 4.611147932655431, iPhase = 0.13753322880402347, cPhase = -0.3999815975950911 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.6749e-01, kappa=1 [mpt=710, r[mtp]=4.6111e+00, smallest eigenvalue=3.5055e-10]. >> Radial potential with effective charge Zbar=1.0000e+01 (Delta-Zbar=4.8255e-11) at r=6.5484e+00 a.u. >> Normalization with Coulomb functions: r = 4.611147932655431, iPhase = 0.1386718204870141, cPhase = -0.39578864061551045 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.6749e-01, kappa=-2 [mpt=710, r[mtp]=4.6111e+00, smallest eigenvalue=4.0729e-11]. >> Radial potential with effective charge Zbar=1.0000e+01 (Delta-Zbar=4.8255e-11) at r=6.5484e+00 a.u. >> Normalization with Coulomb functions: r = 4.611147932655431, iPhase = 0.13753322880402347, cPhase = -0.3999815975950911 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.6749e-01, kappa=-1 [mpt=710, r[mtp]=4.6111e+00, smallest eigenvalue=3.1712e-11]. >> Radial potential with effective charge Zbar=1.0000e+01 (Delta-Zbar=4.8255e-11) at r=6.5484e+00 a.u. >> Normalization with Coulomb functions: r = 4.611147932655431, iPhase = 0.2713912687046928, cPhase = 1.0894850356131451 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.6749e-01, kappa=2 [mpt=710, r[mtp]=4.6111e+00, smallest eigenvalue=2.9350e-10]. >> Radial potential with effective charge Zbar=1.0000e+01 (Delta-Zbar=4.8255e-11) at r=6.5484e+00 a.u. >> Normalization with Coulomb functions: r = 4.611147932655431, iPhase = 0.048857999590925585, cPhase = -1.8009656800696017 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.6749e-01, kappa=-2 [mpt=710, r[mtp]=4.6111e+00, smallest eigenvalue=4.0729e-11]. >> Radial potential with effective charge Zbar=1.0000e+01 (Delta-Zbar=4.8255e-11) at r=6.5484e+00 a.u. >> Normalization with Coulomb functions: r = 4.611147932655431, iPhase = 0.13753322880402347, cPhase = -0.3999815975950911 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.6749e-01, kappa=2 [mpt=710, r[mtp]=4.6111e+00, smallest eigenvalue=2.9350e-10]. >> Radial potential with effective charge Zbar=1.0000e+01 (Delta-Zbar=4.8255e-11) at r=6.5484e+00 a.u. >> Normalization with Coulomb functions: r = 4.611147932655431, iPhase = 0.048857999590925585, cPhase = -1.8009656800696017 Photorecombination cross sections: -------------------------------------------------------------------------------------------------------------------------------------------------- i-level-f i--J^P--f i--Energy--f omega Energy e_r beta^2* Multipoles Cou -- Cross section -- Bab [eV] [eV] [eV] gamma^2 [barn] [barn] -------------------------------------------------------------------------------------------------------------------------------------------------- 1 -- 1 0 + --> 1/2 + 3.674179e+02 3.774179e+02 1.000000e+01 3.91e-05 E1, M1 1.735398e+03 1.720476e+03 1 -- 2 0 + --> 1/2 + 1.588209e+02 1.688209e+02 1.000000e+01 3.91e-05 E1, M1 5.500807e+02 5.638658e+02 1 -- 3 0 + --> 1/2 - 1.533681e+02 1.633681e+02 1.000000e+01 3.91e-05 E1, M1 5.889287e+02 5.797365e+02 1 -- 4 0 + --> 3/2 - 1.532109e+02 1.632109e+02 1.000000e+01 3.91e-05 E1, M1 9.470828e+01 9.746251e+01 1 -- 5 0 + --> 3/2 + 1.512663e+02 1.612663e+02 1.000000e+01 3.91e-05 E1, M1 1.037841e+01 1.210535e+01 1 -- 6 0 + --> 5/2 + 1.512212e+02 1.612212e+02 1.000000e+01 3.91e-05 E1, M1 1.027027e+01 1.201867e+01 -------------------------------------------------------------------------------------------------------------------------------------------------- Gauge consistency: Babushkin against Coulomb, as a relative deviation (radiative-recombination cross sections) -------------------------------------------------------------------------------- i-level-f i--J^P--f Energy [eV] deviation verdict -------------------------------------------------------------------------------- 1 -- 1 0 + --> 1/2 + 3.7742e+02 0.86 % ok 1 -- 2 0 + --> 1/2 + 1.6882e+02 2.44 % ok 1 -- 3 0 + --> 1/2 - 1.6337e+02 1.56 % ok 1 -- 4 0 + --> 3/2 - 1.6321e+02 2.83 % ok 1 -- 5 0 + --> 3/2 + 1.6127e+02 14.27 % ok 1 -- 6 0 + --> 5/2 + 1.6122e+02 14.55 % ok -------------------------------------------------------------------------------- A large deviation is good evidence that a number is wrong; a small one is NOT evidence that it is right, since both gauges can miss the same correlation. testModule_PhotoRecombination():: [OK] Test the module AutoIonization ... (Re-) Define the standard grid with 896 grid points. >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^0 2p_3/2^1 >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^1 2p_3/2^0 >>> include Configuration: 1s_1/2^1 2s_1/2^2 2p_1/2^0 2p_3/2^2 >>> include Configuration: 1s_1/2^1 2s_1/2^2 2p_1/2^1 2p_3/2^1 >>> include Configuration: 1s_1/2^1 2s_1/2^2 2p_1/2^2 2p_3/2^0 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -6.59572818e+02 -6.59583512e+02 +1.62127648e-05 2 2s_1/2 -1.65624854e+02 -1.65626275e+02 +8.57995791e-06 3 3s_1/2 -7.32843577e+01 -7.32847802e+01 +5.76495735e-06 4 4s_1/2 -4.10853281e+01 -4.10855060e+01 +4.33163634e-06 5 5s_1/2 -2.62328738e+01 -2.62329647e+01 +3.46681606e-06 6 6s_1/2 -1.81861024e+01 -1.81861550e+01 +2.88905826e-06 7 7s_1/2 -1.33439382e+01 -1.33439712e+01 +2.47603220e-06 : : 129 129s_1/2 +3.72050905e+07 -3.89610599e-02 +1.00000000e+00 130 130s_1/2 +7.89412515e+07 -3.83638054e-02 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -1.65626256e+02 -1.65626275e+02 +1.15768484e-07 2 3p_1/2 -7.32847734e+01 -7.32847802e+01 +9.20957502e-08 3 4p_1/2 -4.10855030e+01 -4.10855060e+01 +7.29349289e-08 4 5p_1/2 -2.62329632e+01 -2.62329647e+01 +5.97512659e-08 5 6p_1/2 -1.81861541e+01 -1.81861550e+01 +5.04152292e-08 6 7p_1/2 -1.33439706e+01 -1.33439712e+01 +4.35291303e-08 7 8p_1/2 -1.02061690e+01 -1.02061694e+01 +3.82632574e-08 : : 128 129p_1/2 +3.12860564e+07 -3.89610599e-02 +1.00000000e+00 129 130p_1/2 +6.61278625e+07 -3.83638054e-02 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -1.62704858e+02 -1.62704858e+02 +1.66786957e-12 2 3p_3/2 -7.24179626e+01 -7.24179626e+01 +1.07339909e-12 3 4p_3/2 -4.07203638e+01 -4.07203638e+01 +7.55381144e-13 4 5p_3/2 -2.60463105e+01 -2.60463105e+01 +1.35035883e-13 5 6p_3/2 -1.80782839e+01 -1.80782839e+01 +2.14401469e-13 6 7p_3/2 -1.32761162e+01 -1.32761162e+01 +2.87136820e-13 7 8p_3/2 -1.01607532e+01 -1.01607532e+01 -1.16783308e-13 : : 128 129p_3/2 +2.66593894e+07 -3.89503100e-02 +1.00000000e+00 129 130p_3/2 +5.12210935e+07 -3.83533018e-02 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -6.1335237e+02; self-cons'cy = 3.6310e-02 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.3944863e+02; self-cons'cy = 8.5803e-02 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.3628531e+02; self-cons'cy = 9.7184e-02 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.3380076e+02; self-cons'cy = 9.7482e-02 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -6.1482687e+02; self-cons'cy = 1.2006e-03 [4.3169e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.3993465e+02; self-cons'cy = 1.7396e-03 [4.3169e-03 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.3689971e+02; self-cons'cy = 2.2490e-03 [5.1356e-03 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.3439581e+02; self-cons'cy = 2.2187e-03 [5.3838e-03 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -6.1476592e+02; self-cons'cy = 4.9568e-05 [1.7026e-04 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.3991480e+02; self-cons'cy = 7.0929e-05 [1.7026e-04 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.3687458e+02; self-cons'cy = 9.1794e-05 [2.0330e-04 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.3437148e+02; self-cons'cy = 9.0520e-05 [2.1293e-04 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -6.1476599e+02; self-cons'cy = 5.3766e-08 [1.8647e-07 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.3991483e+02; self-cons'cy = 7.6503e-08 [1.8647e-07 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.3687460e+02; self-cons'cy = 9.8383e-08 [2.2073e-07 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.3437150e+02; self-cons'cy = 9.7033e-08 [2.3132e-07 for sym-block kappa = -2] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 9.5 a.u.; outermost orbital reaches 0.67 a.u., largest extent/box = 0.071 (2s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 3 x 3 for the symmetry 1/2^+ ...> Compute CI matrix of dimension 3 x 3 for the symmetry 3/2^+ ...> Compute CI matrix of dimension 2 x 2 for the symmetry 5/2^+ ...> Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^- ...> Compute CI matrix of dimension 1 x 1 for the symmetry 3/2^- ... ... done. ... done. ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 1/2 - -1.731099720214e+03 -4.710562272585e+04 -4.710562272585e+04 0.000000000e+00 0.000000000e+00 2 3/2 - -1.728772042898e+03 -4.704228339989e+04 -4.704228339989e+04 6.333932596e+01 6.333932596e+01 3 1/2 + -1.257367612370e+03 -3.421471546924e+04 -3.421471546924e+04 1.282756793e+04 1.289090726e+04 4 3/2 + -1.255616784608e+03 -3.416707301916e+04 -3.416707301916e+04 4.764245008e+01 1.293854971e+04 5 5/2 + -1.255037055706e+03 -3.415129779221e+04 -3.415129779221e+04 1.577522695e+01 1.295432493e+04 6 1/2 + -1.254495417423e+03 -3.413655906381e+04 -3.413655906381e+04 1.473872839e+01 1.296906366e+04 7 3/2 + -1.254337701256e+03 -3.413226738831e+04 -3.413226738831e+04 4.291675503e+00 1.297335534e+04 8 5/2 + -1.252650925807e+03 -3.408636789044e+04 -3.408636789044e+04 4.589949787e+01 1.301925484e+04 9 3/2 + -1.251836603255e+03 -3.406420904515e+04 -3.406420904515e+04 2.215884529e+01 1.304141368e+04 10 1/2 + -1.251331458493e+03 -3.405046335602e+04 -3.405046335602e+04 1.374568912e+01 1.305515937e+04 (Re-) Define the standard grid with 896 grid points. >>> include Configuration: 1s_1/2^2 2s_1/2^2 >>> include Configuration: 1s_1/2^2 2p_1/2^0 2p_3/2^2 >>> include Configuration: 1s_1/2^2 2p_1/2^1 2p_3/2^1 >>> include Configuration: 1s_1/2^2 2p_1/2^2 2p_3/2^0 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -6.59572818e+02 -6.59583512e+02 +1.62127648e-05 2 2s_1/2 -1.65624854e+02 -1.65626275e+02 +8.57995791e-06 3 3s_1/2 -7.32843577e+01 -7.32847802e+01 +5.76495735e-06 4 4s_1/2 -4.10853281e+01 -4.10855060e+01 +4.33163634e-06 5 5s_1/2 -2.62328738e+01 -2.62329647e+01 +3.46681606e-06 6 6s_1/2 -1.81861024e+01 -1.81861550e+01 +2.88905826e-06 7 7s_1/2 -1.33439382e+01 -1.33439712e+01 +2.47603220e-06 : : 129 129s_1/2 +3.72050905e+07 -3.89610599e-02 +1.00000000e+00 130 130s_1/2 +7.89412515e+07 -3.83638054e-02 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -1.65626256e+02 -1.65626275e+02 +1.15768484e-07 2 3p_1/2 -7.32847734e+01 -7.32847802e+01 +9.20957502e-08 3 4p_1/2 -4.10855030e+01 -4.10855060e+01 +7.29349289e-08 4 5p_1/2 -2.62329632e+01 -2.62329647e+01 +5.97512659e-08 5 6p_1/2 -1.81861541e+01 -1.81861550e+01 +5.04152292e-08 6 7p_1/2 -1.33439706e+01 -1.33439712e+01 +4.35291303e-08 7 8p_1/2 -1.02061690e+01 -1.02061694e+01 +3.82632574e-08 : : 128 129p_1/2 +3.12860564e+07 -3.89610599e-02 +1.00000000e+00 129 130p_1/2 +6.61278625e+07 -3.83638054e-02 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -1.62704858e+02 -1.62704858e+02 +1.66786957e-12 2 3p_3/2 -7.24179626e+01 -7.24179626e+01 +1.07339909e-12 3 4p_3/2 -4.07203638e+01 -4.07203638e+01 +7.55381144e-13 4 5p_3/2 -2.60463105e+01 -2.60463105e+01 +1.35035883e-13 5 6p_3/2 -1.80782839e+01 -1.80782839e+01 +2.14401469e-13 6 7p_3/2 -1.32761162e+01 -1.32761162e+01 +2.87136820e-13 7 8p_3/2 -1.01607532e+01 -1.01607532e+01 -1.16783308e-13 : : 128 129p_3/2 +2.66593894e+07 -3.89503100e-02 +1.00000000e+00 129 130p_3/2 +5.12210935e+07 -3.83533018e-02 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -6.0948104e+02; self-cons'cy = 3.9472e-02 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.4247717e+02; self-cons'cy = 7.5130e-02 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.3921592e+02; self-cons'cy = 8.6636e-02 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.3680777e+02; self-cons'cy = 8.6464e-02 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -6.1068231e+02; self-cons'cy = 9.8452e-04 [2.3700e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.4281097e+02; self-cons'cy = 1.1700e-03 [2.3700e-03 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.3962716e+02; self-cons'cy = 1.4748e-03 [2.7831e-03 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.3720482e+02; self-cons'cy = 1.4490e-03 [2.6529e-03 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -6.1064812e+02; self-cons'cy = 2.7995e-05 [6.2722e-05 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.4280195e+02; self-cons'cy = 3.1561e-05 [6.2722e-05 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.3961604e+02; self-cons'cy = 3.9817e-05 [7.3651e-05 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.3719410e+02; self-cons'cy = 3.9050e-05 [7.0087e-05 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -6.1064818e+02; self-cons'cy = 5.4209e-08 [9.1313e-08 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.4280196e+02; self-cons'cy = 4.7757e-08 [9.1313e-08 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.3961606e+02; self-cons'cy = 5.8720e-08 [1.0469e-07 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.3719412e+02; self-cons'cy = 5.7081e-08 [9.8932e-08 for sym-block kappa = -2] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 9.5 a.u.; outermost orbital reaches 0.67 a.u., largest extent/box = 0.071 (2s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 3 x 3 for the symmetry 0^+ ...> Compute CI matrix of dimension 2 x 2 for the symmetry 2^+ ...> Compute CI matrix of dimension 1 x 1 for the symmetry 1^+ ... ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 0 + -1.593359362940e+03 -4.335751669355e+04 -4.335751669355e+04 0.000000000e+00 0.000000000e+00 2 0 + -1.586793272065e+03 -4.317884426009e+04 -4.317884426009e+04 1.786724335e+02 1.786724335e+02 3 1 + -1.584981668414e+03 -4.312954801384e+04 -4.312954801384e+04 4.929624625e+01 2.279686797e+02 4 2 + -1.584559342446e+03 -4.311805593889e+04 -4.311805593889e+04 1.149207495e+01 2.394607547e+02 5 2 + -1.582319983178e+03 -4.305711986940e+04 -4.305711986940e+04 6.093606949e+01 3.003968241e+02 6 0 + -1.581069198346e+03 -4.302308428052e+04 -4.302308428052e+04 3.403558889e+01 3.344324130e+02 AutoIonization.computeLines(): The computation of Auger rates and properties starts now ... -------------------------------------------------------------------------------------------------- Selected Auger lines: ------------------------------------------------------------------------------------------------------------------------------------------------------ i-level-f i--J^P--f Energy Energy e_A List of kappas and total symmetries [eV] [eV] partial (total J^P) ------------------------------------------------------------------------------------------------------------------------------------------------------ 3 -- 1 1/2 + --> 0 + -3.42147155e+04 9.14280122e+03 s_1/2 (1/2 +) 4 -- 1 3/2 + --> 0 + -3.41670730e+04 9.19044367e+03 d_3/2 (3/2 +) 5 -- 1 5/2 + --> 0 + -3.41512978e+04 9.20621890e+03 6 -- 1 1/2 + --> 0 + -3.41365591e+04 9.22095763e+03 s_1/2 (1/2 +) ------------------------------------------------------------------------------------------------------------------------------------------------------ A total of 4 lines with 3 Auger channels will be compute. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.3599e+02, kappa=-1 [mpt=696, r[mtp]=6.5992e+00, smallest eigenvalue=3.5993e-06]. >> Radial potential with effective charge Zbar=3.2000e+01 (Delta-Zbar=6.4711e-10) at r=9.5010e+00 a.u. >> Normalization with Coulomb functions: r = 6.599182241036116, iPhase = 0.23500753046576525, cPhase = 0.31883973403989163 Compute (CoulombInteraction()) Auger matrix of dimension 3 x 3 in the continuum- and initial-state bases for the transition [3- ...] and for partial wave s_1/2 ... done. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.3774e+02, kappa=2 [mpt=696, r[mtp]=6.5992e+00, smallest eigenvalue=1.6426e-05]. >> Radial potential with effective charge Zbar=3.2000e+01 (Delta-Zbar=6.4711e-10) at r=9.5010e+00 a.u. >> Normalization with Coulomb functions: r = 6.599182241036116, iPhase = -0.1264666684826979, cPhase = -1.1649158309051104 Compute (CoulombInteraction()) Auger matrix of dimension 3 x 3 in the continuum- and initial-state bases for the transition [4- ...] and for partial wave d_3/2 ... done. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.3886e+02, kappa=-1 [mpt=696, r[mtp]=6.5992e+00, smallest eigenvalue=1.7898e-06]. >> Radial potential with effective charge Zbar=3.2000e+01 (Delta-Zbar=6.4711e-10) at r=9.5010e+00 a.u. >> Normalization with Coulomb functions: r = 6.599182241036116, iPhase = -0.13183474155343608, cPhase = 0.32019774855540284 Compute (CoulombInteraction()) Auger matrix of dimension 3 x 3 in the continuum- and initial-state bases for the transition [6- ...] and for partial wave s_1/2 ... done. Auger rates and intrinsic angular parameters: ---------------------------------------------------------------------------------------------------------- i-level-f i--J^P--f Energy Electron energy Auger rate alpha_2 [eV] [eV] [1/s] ---------------------------------------------------------------------------------------------------------- 3 -- 1 1/2 + --> 0 + -3.421472e+04 9.142801e+03 2.064738e+13 0.0000e+00 4 -- 1 3/2 + --> 0 + -3.416707e+04 9.190444e+03 6.730023e+12 -1.0000e+00 5 -- 1 5/2 + --> 0 + -3.415130e+04 9.206219e+03 0.000000e+00 NaN 6 -- 1 1/2 + --> 0 + -3.413656e+04 9.220958e+03 4.909465e+12 0.0000e+00 ---------------------------------------------------------------------------------------------------------- Auger lifetimes, total rates and widths: -------------------------------------------------------------------------------------------------------- Level J^P Lifetime Total rate Widths [sec] [1/s] Hartrees Kaysers eV -------------------------------------------------------------------------------------------------------- 3 1/2 + 4.843228e-14 2.064738e+13 4.994363e-04 1.096136e+02 1.359035e-02 4 3/2 + 1.485879e-13 6.730023e+12 1.627915e-04 3.572860e+01 4.429782e-03 5 5/2 + Inf 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 6 1/2 + 2.036882e-13 4.909465e+12 1.187543e-04 2.606355e+01 3.231469e-03 -------------------------------------------------------------------------------------------------------- testModule_AutoIonization():: [OK] Test the module DielectronicRecombination ... (Re-) Define the standard grid with 609 grid points. >>> include Configuration: 1s_1/2^2 2s_1/2^1 >>> include Configuration: 1s_1/2^2 2p_1/2^0 2p_3/2^1 >>> include Configuration: 1s_1/2^2 2p_1/2^1 2p_3/2^0 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -3.41095880e+02 -3.41097837e+02 +5.73779978e-06 2 2s_1/2 -8.54687058e+01 -8.54689584e+01 +2.95488358e-06 3 3s_1/2 -3.78993728e+01 -3.78994478e+01 +1.97799595e-06 4 4s_1/2 -2.12819069e+01 -2.12819385e+01 +1.48493254e-06 5 5s_1/2 -1.36039552e+01 -1.36039714e+01 +1.18822829e-06 6 6s_1/2 -9.43886387e+00 -9.43887322e+00 +9.90214123e-07 7 7s_1/2 -6.93005210e+00 -6.93005925e+00 +1.03105295e-06 : : 88 88s_1/2 +3.73104605e+07 -4.36645656e-02 +1.00000000e+00 89 89s_1/2 +7.90446357e+07 -4.26886572e-02 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -8.54689566e+01 -8.54689584e+01 +2.03866911e-08 2 3p_1/2 -3.78994472e+01 -3.78994478e+01 +1.61652433e-08 3 4p_1/2 -2.12819382e+01 -2.12819385e+01 +1.27950530e-08 4 5p_1/2 -1.36039712e+01 -1.36039714e+01 +1.04821384e-08 5 6p_1/2 -9.43887313e+00 -9.43887322e+00 +8.85117966e-09 6 7p_1/2 -6.93005816e+00 -6.93005925e+00 +1.57361872e-07 7 8p_1/2 -5.30229134e+00 -5.30306679e+00 +1.46247451e-04 : : 87 88p_1/2 +3.13917439e+07 -4.36645656e-02 +1.00000000e+00 88 89p_1/2 +6.62320634e+07 -4.26886572e-02 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -8.46909743e+01 -8.46909743e+01 +1.47493182e-13 2 3p_3/2 -3.76687634e+01 -3.76687634e+01 -2.78039388e-13 3 4p_3/2 -2.11846929e+01 -2.11846929e+01 +5.32621298e-13 4 5p_3/2 -1.35542226e+01 -1.35542226e+01 -1.81118846e-13 5 6p_3/2 -9.41010352e+00 -9.41010352e+00 +7.91064727e-12 6 7p_3/2 -6.91195115e+00 -6.91195226e+00 +1.61575473e-07 7 8p_3/2 -5.29012875e+00 -5.29094223e+00 +1.53773402e-04 : : 87 88p_3/2 +2.67649622e+07 -4.36554908e-02 +1.00000000e+00 88 89p_3/2 +5.13259083e+07 -4.26798849e-02 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -3.1164969e+02; self-cons'cy = 4.5111e-02 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -7.2852919e+01; self-cons'cy = 7.9685e-02 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -7.1041439e+01; self-cons'cy = 9.2182e-02 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -7.0420226e+01; self-cons'cy = 9.2003e-02 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -3.1225275e+02; self-cons'cy = 9.6658e-04 [3.5767e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -7.3002205e+01; self-cons'cy = 1.0235e-03 [3.5767e-03 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -7.1214433e+01; self-cons'cy = 1.2161e-03 [3.9809e-03 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -7.0590021e+01; self-cons'cy = 1.2041e-03 [4.0713e-03 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -3.1223797e+02; self-cons'cy = 2.3662e-05 [6.9854e-05 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -7.2999153e+01; self-cons'cy = 2.0907e-05 [6.9854e-05 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -7.1210891e+01; self-cons'cy = 2.4867e-05 [7.6758e-05 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -7.0586558e+01; self-cons'cy = 2.4528e-05 [7.8287e-05 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -3.1223806e+02; self-cons'cy = 1.4451e-07 [3.2666e-07 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -7.2999168e+01; self-cons'cy = 1.0517e-07 [3.2666e-07 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -7.1210909e+01; self-cons'cy = 1.2242e-07 [3.5211e-07 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -7.0586575e+01; self-cons'cy = 1.2018e-07 [3.5762e-07 for sym-block kappa = -2] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 7.0 a.u.; outermost orbital reaches 0.95 a.u., largest extent/box = 0.135 (2s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^+ ...> Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^- ...> Compute CI matrix of dimension 1 x 1 for the symmetry 3/2^- ... ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 1/2 + -7.410421254083e+02 -2.016478333157e+04 -2.016478333157e+04 0.000000000e+00 0.000000000e+00 2 1/2 - -7.392532213645e+02 -2.011610477308e+04 -2.011610477308e+04 4.867855849e+01 4.867855849e+01 3 3/2 - -7.386461742205e+02 -2.009958617891e+04 -2.009958617891e+04 1.651859417e+01 6.519715266e+01 (Re-) Define the standard grid with 609 grid points. >>> include Configuration: 1s_1/2^2 2s_1/2^2 >>> include Configuration: 1s_1/2^2 2s_1/2^1 2p_1/2^0 2p_3/2^1 >>> include Configuration: 1s_1/2^2 2s_1/2^1 2p_1/2^1 2p_3/2^0 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -3.41095880e+02 -3.41097837e+02 +5.73779978e-06 2 2s_1/2 -8.54687058e+01 -8.54689584e+01 +2.95488358e-06 3 3s_1/2 -3.78993728e+01 -3.78994478e+01 +1.97799595e-06 4 4s_1/2 -2.12819069e+01 -2.12819385e+01 +1.48493254e-06 5 5s_1/2 -1.36039552e+01 -1.36039714e+01 +1.18822829e-06 6 6s_1/2 -9.43886387e+00 -9.43887322e+00 +9.90214123e-07 7 7s_1/2 -6.93005210e+00 -6.93005925e+00 +1.03105295e-06 : : 88 88s_1/2 +3.73104605e+07 -4.36645656e-02 +1.00000000e+00 89 89s_1/2 +7.90446357e+07 -4.26886572e-02 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -8.54689566e+01 -8.54689584e+01 +2.03866911e-08 2 3p_1/2 -3.78994472e+01 -3.78994478e+01 +1.61652433e-08 3 4p_1/2 -2.12819382e+01 -2.12819385e+01 +1.27950530e-08 4 5p_1/2 -1.36039712e+01 -1.36039714e+01 +1.04821384e-08 5 6p_1/2 -9.43887313e+00 -9.43887322e+00 +8.85117966e-09 6 7p_1/2 -6.93005816e+00 -6.93005925e+00 +1.57361872e-07 7 8p_1/2 -5.30229134e+00 -5.30306679e+00 +1.46247451e-04 : : 87 88p_1/2 +3.13917439e+07 -4.36645656e-02 +1.00000000e+00 88 89p_1/2 +6.62320634e+07 -4.26886572e-02 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -8.46909743e+01 -8.46909743e+01 +1.47493182e-13 2 3p_3/2 -3.76687634e+01 -3.76687634e+01 -2.78039388e-13 3 4p_3/2 -2.11846929e+01 -2.11846929e+01 +5.32621298e-13 4 5p_3/2 -1.35542226e+01 -1.35542226e+01 -1.81118846e-13 5 6p_3/2 -9.41010352e+00 -9.41010352e+00 +7.91064727e-12 6 7p_3/2 -6.91195115e+00 -6.91195226e+00 +1.61575473e-07 7 8p_3/2 -5.29012875e+00 -5.29094223e+00 +1.53773402e-04 : : 87 88p_3/2 +2.67649622e+07 -4.36554908e-02 +1.00000000e+00 88 89p_3/2 +5.13259083e+07 -4.26798849e-02 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -3.0614512e+02; self-cons'cy = 5.4000e-02 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -6.9392536e+01; self-cons'cy = 1.0381e-01 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -6.7235620e+01; self-cons'cy = 1.1940e-01 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -6.6637971e+01; self-cons'cy = 1.1930e-01 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -3.0716737e+02; self-cons'cy = 1.6668e-03 [2.7336e-02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -6.9672310e+01; self-cons'cy = 2.0118e-03 [2.7336e-02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -6.7573425e+01; self-cons'cy = 2.5058e-03 [3.1337e-02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -6.6969879e+01; self-cons'cy = 2.4842e-03 [3.5617e-02 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -3.0713281e+02; self-cons'cy = 5.6252e-05 [8.2851e-04 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -6.9663430e+01; self-cons'cy = 6.3728e-05 [8.2851e-04 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -6.7562703e+01; self-cons'cy = 7.9343e-05 [9.4488e-04 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -6.6959356e+01; self-cons'cy = 7.8574e-05 [1.0687e-03 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -3.0713291e+02; self-cons'cy = 1.5660e-07 [1.6681e-06 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -6.9663449e+01; self-cons'cy = 1.3787e-07 [1.6681e-06 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -6.7562726e+01; self-cons'cy = 1.6712e-07 [1.8662e-06 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -6.6959378e+01; self-cons'cy = 1.6474e-07 [2.1017e-06 for sym-block kappa = -2] Iteration 5 for symmetries ... 1s_1/2:: en [a.u.] = -3.0713291e+02; self-cons'cy = 1.1786e-10 [7.2603e-08 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -6.9663449e+01; self-cons'cy = 3.0620e-10 [7.2603e-08 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -6.7562726e+01; self-cons'cy = 3.9177e-10 [7.1871e-08 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -6.6959378e+01; self-cons'cy = 3.9145e-10 [8.2044e-08 for sym-block kappa = -2] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 7.0 a.u.; outermost orbital reaches 0.97 a.u., largest extent/box = 0.137 (2s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 2 x 2 for the symmetry 1^- ...> Compute CI matrix of dimension 1 x 1 for the symmetry 0^+ ...> Compute CI matrix of dimension 1 x 1 for the symmetry 0^- ...> Compute CI matrix of dimension 1 x 1 for the symmetry 2^- ... ... done. ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 0 + -8.125055086137e+02 -2.210940103826e+04 -2.210940103826e+04 0.000000000e+00 0.000000000e+00 2 0 - -8.111904999374e+02 -2.207361782955e+04 -2.207361782955e+04 3.578320871e+01 3.578320871e+01 3 1 - -8.110399664885e+02 -2.206952160577e+04 -2.206952160577e+04 4.096223787e+00 3.987943250e+01 4 2 - -8.106041051075e+02 -2.205766121348e+04 -2.205766121348e+04 1.186039229e+01 5.173982479e+01 5 1 - -8.092765595455e+02 -2.202153685873e+04 -2.202153685873e+04 3.612435475e+01 8.786417953e+01 (Re-) Define the standard grid with 609 grid points. >>> include Configuration: 1s_1/2^1 2s_1/2^2 2p_1/2^0 2p_3/2^1 >>> include Configuration: 1s_1/2^1 2s_1/2^2 2p_1/2^1 2p_3/2^0 >>> include Configuration: 1s_1/2^1 2s_1/2^1 2p_1/2^0 2p_3/2^2 >>> include Configuration: 1s_1/2^1 2s_1/2^1 2p_1/2^1 2p_3/2^1 >>> include Configuration: 1s_1/2^1 2s_1/2^1 2p_1/2^2 2p_3/2^0 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -3.41095880e+02 -3.41097837e+02 +5.73779978e-06 2 2s_1/2 -8.54687058e+01 -8.54689584e+01 +2.95488358e-06 3 3s_1/2 -3.78993728e+01 -3.78994478e+01 +1.97799595e-06 4 4s_1/2 -2.12819069e+01 -2.12819385e+01 +1.48493254e-06 5 5s_1/2 -1.36039552e+01 -1.36039714e+01 +1.18822829e-06 6 6s_1/2 -9.43886387e+00 -9.43887322e+00 +9.90214123e-07 7 7s_1/2 -6.93005210e+00 -6.93005925e+00 +1.03105295e-06 : : 88 88s_1/2 +3.73104605e+07 -4.36645656e-02 +1.00000000e+00 89 89s_1/2 +7.90446357e+07 -4.26886572e-02 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -8.54689566e+01 -8.54689584e+01 +2.03866911e-08 2 3p_1/2 -3.78994472e+01 -3.78994478e+01 +1.61652433e-08 3 4p_1/2 -2.12819382e+01 -2.12819385e+01 +1.27950530e-08 4 5p_1/2 -1.36039712e+01 -1.36039714e+01 +1.04821384e-08 5 6p_1/2 -9.43887313e+00 -9.43887322e+00 +8.85117966e-09 6 7p_1/2 -6.93005816e+00 -6.93005925e+00 +1.57361872e-07 7 8p_1/2 -5.30229134e+00 -5.30306679e+00 +1.46247451e-04 : : 87 88p_1/2 +3.13917439e+07 -4.36645656e-02 +1.00000000e+00 88 89p_1/2 +6.62320634e+07 -4.26886572e-02 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -8.46909743e+01 -8.46909743e+01 +1.47493182e-13 2 3p_3/2 -3.76687634e+01 -3.76687634e+01 -2.78039388e-13 3 4p_3/2 -2.11846929e+01 -2.11846929e+01 +5.32621298e-13 4 5p_3/2 -1.35542226e+01 -1.35542226e+01 -1.81118846e-13 5 6p_3/2 -9.41010352e+00 -9.41010352e+00 +7.91064727e-12 6 7p_3/2 -6.91195115e+00 -6.91195226e+00 +1.61575473e-07 7 8p_3/2 -5.29012875e+00 -5.29094223e+00 +1.53773402e-04 : : 87 88p_3/2 +2.67649622e+07 -4.36554908e-02 +1.00000000e+00 88 89p_3/2 +5.13259083e+07 -4.26798849e-02 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -3.1467388e+02; self-cons'cy = 4.0292e-02 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -7.0691224e+01; self-cons'cy = 9.4630e-02 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -6.8872862e+01; self-cons'cy = 1.0753e-01 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -6.8224940e+01; self-cons'cy = 1.0768e-01 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -3.1561206e+02; self-cons'cy = 1.4885e-03 [2.2535e-02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -7.0996080e+01; self-cons'cy = 2.1516e-03 [2.2535e-02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -6.9253920e+01; self-cons'cy = 2.7588e-03 [2.5419e-02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -6.8599830e+01; self-cons'cy = 2.7399e-03 [2.8268e-02 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -3.1557020e+02; self-cons'cy = 6.6324e-05 [9.3879e-04 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -7.0982697e+01; self-cons'cy = 9.4263e-05 [9.3879e-04 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -6.9237163e+01; self-cons'cy = 1.2099e-04 [1.0602e-03 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -6.8583350e+01; self-cons'cy = 1.2014e-04 [1.1754e-03 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -3.1557026e+02; self-cons'cy = 9.9668e-08 [1.4168e-06 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -7.0982717e+01; self-cons'cy = 1.3847e-07 [1.4168e-06 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -6.9237188e+01; self-cons'cy = 1.7687e-07 [1.5852e-06 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -6.8583374e+01; self-cons'cy = 1.7559e-07 [1.7579e-06 for sym-block kappa = -2] Iteration 5 for symmetries ... 1s_1/2:: en [a.u.] = -3.1557026e+02; self-cons'cy = 1.3253e-10 [1.3381e-08 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -7.0982717e+01; self-cons'cy = 1.7784e-10 [1.3381e-08 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -6.9237188e+01; self-cons'cy = 2.2740e-10 [1.3135e-08 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -6.8583374e+01; self-cons'cy = 2.2567e-10 [1.4573e-08 for sym-block kappa = -2] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 7.0 a.u.; outermost orbital reaches 0.95 a.u., largest extent/box = 0.135 (2s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 6 x 6 for the symmetry 1^+ ...> Compute CI matrix of dimension 5 x 5 for the symmetry 2^+ ...> Compute CI matrix of dimension 3 x 3 for the symmetry 0^+ ...> Compute CI matrix of dimension 2 x 2 for the symmetry 1^- ...> Compute CI matrix of dimension 2 x 2 for the symmetry 3^+ ...> Compute CI matrix of dimension 1 x 1 for the symmetry 0^- ...> Compute CI matrix of dimension 1 x 1 for the symmetry 2^- ... ... done. ... done. ... done. ... done. ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 0 - -5.698783732207e+02 -1.550718039816e+04 -1.550718039816e+04 0.000000000e+00 0.000000000e+00 2 1 - -5.697469110721e+02 -1.550360313088e+04 -1.550360313088e+04 3.577267273e+00 3.577267273e+00 3 1 + -5.694050953212e+02 -1.549430185054e+04 -1.549430185054e+04 9.301280344e+00 1.287854762e+01 4 2 - -5.692269311410e+02 -1.548945375626e+04 -1.548945375626e+04 4.848094282e+00 1.772664190e+01 5 2 + -5.691263248808e+02 -1.548671612048e+04 -1.548671612048e+04 2.737635783e+00 2.046427768e+01 6 3 + -5.688423707558e+02 -1.547898933517e+04 -1.547898933517e+04 7.726785306e+00 2.819106299e+01 7 1 - -5.685795461464e+02 -1.547183751327e+04 -1.547183751327e+04 7.151821903e+00 3.534288489e+01 8 0 + -5.677011259031e+02 -1.544793448094e+04 -1.544793448094e+04 2.390303233e+01 5.924591722e+01 9 1 + -5.675575999757e+02 -1.544402894152e+04 -1.544402894152e+04 3.905539415e+00 6.315145664e+01 10 2 + -5.674706980055e+02 -1.544166421847e+04 -1.544166421847e+04 2.364723056e+00 6.551617969e+01 11 1 + -5.673197065901e+02 -1.543755553278e+04 -1.543755553278e+04 4.108685689e+00 6.962486538e+01 12 3 + -5.672847107958e+02 -1.543660324871e+04 -1.543660324871e+04 9.522840694e-01 7.057714945e+01 13 2 + -5.670431958381e+02 -1.543003129196e+04 -1.543003129196e+04 6.571956743e+00 7.714910619e+01 14 1 + -5.667130576793e+02 -1.542104777509e+04 -1.542104777509e+04 8.983516877e+00 8.613262307e+01 15 0 + -5.666467326257e+02 -1.541924297845e+04 -1.541924297845e+04 1.804796638e+00 8.793741971e+01 16 2 + -5.663435388382e+02 -1.541099265526e+04 -1.541099265526e+04 8.250323191e+00 9.618774290e+01 17 1 + -5.661721760881e+02 -1.540632963732e+04 -1.540632963732e+04 4.663017941e+00 1.008507608e+02 18 2 + -5.659072480061e+02 -1.539912057701e+04 -1.539912057701e+04 7.209060306e+00 1.080598211e+02 19 1 + -5.654793938348e+02 -1.538747807199e+04 -1.538747807199e+04 1.164250502e+01 1.197023262e+02 20 0 + -5.652870592981e+02 -1.538224438267e+04 -1.538224438267e+04 5.233689323e+00 1.249360155e+02 DielectronicRecombination.computeCaptureLines(): The computation of DR capture and photon lines starts now ... -------------------------------------------------------------------------------------------------------------- Check the energies and orbital representation: ---------------------------------------------- > Initial occupied subshells: Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2] > Intermediate occupied subshells: Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2] > Final occupied subshells: Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2] >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=1.7116e+02, kappa=1 [mpt=409, r[mtp]=3.3323e+00, smallest eigenvalue=1.8744e-06]. >> Radial potential with effective charge Zbar=2.3000e+01 (Delta-Zbar=2.7741e-10) at r=7.0475e+00 a.u. >> Normalization with Coulomb functions: r = 3.3322734809719043, iPhase = 0.15908287318046427, cPhase = -0.605250207749694 Compute (CoulombInteraction()) Auger matrix of dimension 1 x 1 in the continuum- and initial-state bases for the transition [1- ...] and for partial wave p_1/2 ... done. Total Auger rates, radiative rates and resonance strengths: ---------------------------------------------------------------------------------------------------------------------------------------------------------------- i-level-m i--J^P--m Energy Auger rate Cou -- rad. rates -- Bab Cou -- res. strength -- Bab Widths Gamma_m [eV] [1/s] [1/s] [1/s] [cm^2 eV] [cm^2 eV] [eV] ---------------------------------------------------------------------------------------------------------------------------------------------------------------- 1 -- 1 1/2 + --> 0 - 4.6576e+03 8.0409e+13 1.5099e+09 1.5099e+09 3.9935e-25 3.9935e-25 5.2927e-02 (5.2927e-02) ---------------------------------------------------------------------------------------------------------------------------------------------------------------- testModule_DielectronicRecombination():: [OK] Test the module HyperfineInduced ... (Re-) Define the standard grid with 1204 grid points. >>> include Configuration: 1s_1/2^1 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -4.61213155e+03 -4.61775755e+03 +1.21982610e-03 2 2s_1/2 -1.19124047e+03 -1.19228921e+03 +8.80377956e-04 3 3s_1/2 -5.11884885e+02 -5.12199991e+02 +6.15580419e-04 4 4s_1/2 -2.80808151e+02 -2.80938972e+02 +4.65875621e-04 5 5s_1/2 -1.76601456e+02 -1.76667335e+02 +3.73038628e-04 6 6s_1/2 -1.21100927e+02 -1.21138528e+02 +3.10493457e-04 7 7s_1/2 -8.81329602e+01 -8.81563756e+01 +2.65682731e-04 : : 173 173s_1/2 +1.69222028e+10 -1.35704297e-01 +1.00000000e+00 174 174s_1/2 +3.26146021e+10 -1.34146781e-01 +1.00000000e+00 ----------------------------------------------------------------------------- >> Radial box: box 6.1 a.u.; outermost orbital reaches 0.09 a.u., largest extent/box = 0.015 (1s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^+ ... ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 1/2 + -4.612131549946e+03 -1.255024919806e+05 -1.255024919806e+05 0.000000000e+00 0.000000000e+00 (Re-) Define the standard grid with 1204 grid points. >>> include Configuration: 1s_1/2^1 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -4.61213155e+03 -4.61775755e+03 +1.21982610e-03 2 2s_1/2 -1.19124047e+03 -1.19228921e+03 +8.80377956e-04 3 3s_1/2 -5.11884885e+02 -5.12199991e+02 +6.15580419e-04 4 4s_1/2 -2.80808151e+02 -2.80938972e+02 +4.65875621e-04 5 5s_1/2 -1.76601456e+02 -1.76667335e+02 +3.73038628e-04 6 6s_1/2 -1.21100927e+02 -1.21138528e+02 +3.10493457e-04 7 7s_1/2 -8.81329602e+01 -8.81563756e+01 +2.65682731e-04 : : 173 173s_1/2 +1.69222028e+10 -1.35704297e-01 +1.00000000e+00 174 174s_1/2 +3.26146021e+10 -1.34146781e-01 +1.00000000e+00 ----------------------------------------------------------------------------- >> Radial box: box 6.1 a.u.; outermost orbital reaches 0.09 a.u., largest extent/box = 0.015 (1s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^+ ... ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 1/2 + -4.612131549946e+03 -1.255024919806e+05 -1.255024919806e+05 0.000000000e+00 0.000000000e+00 HyperfineInduced.computeLines(): The computation of hyperfine-induced transitions starts now ... --------------------------------------------------------------------------------------------------- >>> 2 nuclear state(s); radiation multipoles EmMultipole[M1], hyperfine-interaction multipoles EmMultipole[M1] I = 5/2plus, excitation energy 0.0, mu = 0.36, Q = 0.0, nuclear transitions EmMultipole[M1] I = 3/2plus, excitation energy 8.356, mu = -0.378, Q = 0.0, nuclear transitions EmMultipole[M1] >>> initial level 1: A = 0.008832814460196793 a.u., B = 0.0 a.u. >>> final level 1: A = 0.008832814460196793 a.u., B = 0.0 a.u. Electronic levels in the initial hyperfine basis (all of them admix; mixingLevels = all): ---------------------------------------------------------------------------- level J^P energy [eV] ---------------------------------------------------------------------------- 1 1/2 + 0.000000e+00 ---------------------------------------------------------------------------- Electronic levels in the final hyperfine basis (all of them admix; mixingLevels = all): ---------------------------------------------------------------------------- level J^P energy [eV] ---------------------------------------------------------------------------- 1 1/2 + 0.000000e+00 ---------------------------------------------------------------------------- >>> hyperfine levels: 4 initial, 4 final Composition of the reported initial hyperfine levels (|c| > 1.0e-7, or among the 3 largest): -------------------------------------------------------------------------------------------------------- hyperfine level 1: F^P = 2 +, E = -1.255029e+05 [eV] +0.999889 electronic level 1 (J^P = 1/2 + ), nuclear I^P = 5/2 + <-- parent -0.014927 electronic level 1 (J^P = 1/2 + ), nuclear I^P = 3/2 + * <-- admixture -0.000000 electronic level 1 (J^P = 1/2 + ), nuclear I^P = 3/2 + * <-- admixture hyperfine level 2: F^P = 3 +, E = -1.255022e+05 [eV] +1.000000 electronic level 1 (J^P = 1/2 + ), nuclear I^P = 5/2 + <-- parent -0.000000 electronic level 1 (J^P = 1/2 + ), nuclear I^P = 5/2 + <-- admixture -0.000000 electronic level 1 (J^P = 1/2 + ), nuclear I^P = 3/2 + * <-- admixture hyperfine level 3: F^P = 2 +, E = -1.254944e+05 [eV] +0.999889 electronic level 1 (J^P = 1/2 + ), nuclear I^P = 3/2 + * <-- parent +0.014927 electronic level 1 (J^P = 1/2 + ), nuclear I^P = 5/2 + <-- admixture -0.000000 electronic level 1 (J^P = 1/2 + ), nuclear I^P = 3/2 + * <-- admixture hyperfine level 4: F^P = 1 +, E = -1.254936e+05 [eV] +1.000000 electronic level 1 (J^P = 1/2 + ), nuclear I^P = 3/2 + * <-- parent +0.000000 electronic level 1 (J^P = 1/2 + ), nuclear I^P = 5/2 + <-- admixture +0.000000 electronic level 1 (J^P = 1/2 + ), nuclear I^P = 3/2 + * <-- admixture -------------------------------------------------------------------------------------------------------- Hyperfine-induced transition rates: -------------------------------------------------------------------------------------------------------------------------------------------- level i-f F^P (i --> f) nuclear I^P (i --> f) omega [eV] multipole Cou -- rate -- Bab (* = excited isomer) [1/s] -------------------------------------------------------------------------------------------------------------------------------------------- 2-1 3 + --> 2 + 5/2 + --> 5/2 + 7.229455e-01 M1 6.235976e+00 6.235976e+00 3-1 2 + --> 2 + 3/2 +* --> 5/2 + 8.464927e+00 M1 5.561213e+00 5.561213e+00 3-2 2 + --> 3 + 3/2 +* --> 5/2 + 7.741981e+00 M1 2.357367e+00 2.357367e+00 4-1 1 + --> 2 + 3/2 +* --> 5/2 + 9.304277e+00 M1 4.504205e+00 4.504205e+00 4-3 1 + --> 2 + 3/2 +* --> 3/2 +* 8.393498e-01 M1 1.463880e+01 1.463880e+01 -------------------------------------------------------------------------------------------------------------------------------------------- Hyperfine-induced decay rates and lifetimes of the initial levels: ---------------------------------------------------------------------------------------------------------------------------- level F^P nuclear I^P Cou -- total rate -- Bab Cou -- lifetime -- Bab (* = isomer) [1/s] [s] ---------------------------------------------------------------------------------------------------------------------------- 2 3 + 5/2 + 6.235976e+00 6.235976e+00 1.603598e-01 1.603598e-01 3 2 + 3/2 +* 7.918580e+00 7.918580e+00 1.262853e-01 1.262853e-01 4 1 + 3/2 +* 1.914300e+01 1.914300e+01 5.223841e-02 5.223841e-02 ---------------------------------------------------------------------------------------------------------------------------- >>> Only the hyperfine-induced channels computed here are summed; competing decay paths are not. testModule_HyperfineInduced():: [OK] Test the module RayleighCompton ... Scaffold checks only for RayleighCompton; NO physics is compared against approved data. testModule_RayleighCompton():: [OK] Test the module MultiPhotonTransition ... testModule_MultiPhotonTransition():: [OK] Test the module CoulombExcitation ... (Re-) Define the standard grid with 658 grid points. >>> include Configuration: 1s_1/2^2 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -4.85424575e+03 -4.86119790e+03 +1.43218086e-03 2 2s_1/2 -1.25607505e+03 -1.25739585e+03 +1.05152932e-03 3 3s_1/2 -5.38696460e+02 -5.39093329e+02 +7.36720674e-04 4 4s_1/2 -2.95093273e+02 -2.95257838e+02 +5.57673009e-04 5 5s_1/2 -1.85402407e+02 -1.85485189e+02 +4.46498602e-04 6 6s_1/2 -1.27046429e+02 -1.27093637e+02 +3.71580240e-04 7 7s_1/2 -9.24114084e+01 -9.24407865e+01 +3.17906431e-04 : : 95 95s_1/2 +3.67409824e+07 -4.71467912e-01 +1.00000001e+00 96 96s_1/2 +7.84805417e+07 -4.61670903e-01 +1.00000001e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -4.7534118e+03; self-cons'cy = 1.0495e-02 [1.0000e+02 for sym-block kappa = -1] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -4.7537732e+03; self-cons'cy = 3.8019e-05 [2.1798e-03 for sym-block kappa = -1] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -4.7537706e+03; self-cons'cy = 2.7836e-07 [1.4975e-05 for sym-block kappa = -1] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -4.7537706e+03; self-cons'cy = 1.4144e-10 [7.5888e-09 for sym-block kappa = -1] >> Radial box: box 6.1 a.u.; outermost orbital reaches 0.09 a.u., largest extent/box = 0.015 (1s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 0^+ ... ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 0 + -9.637631312476e+03 -2.622533059622e+05 -2.622533059622e+05 0.000000000e+00 0.000000000e+00 (Re-) Define the standard grid with 658 grid points. >>> include Configuration: 1s_1/2^1 2p_1/2^0 2p_3/2^1 >>> include Configuration: 1s_1/2^1 2p_1/2^1 2p_3/2^0 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -4.85424575e+03 -4.86119790e+03 +1.43218086e-03 2 2s_1/2 -1.25607505e+03 -1.25739585e+03 +1.05152932e-03 3 3s_1/2 -5.38696460e+02 -5.39093329e+02 +7.36720674e-04 4 4s_1/2 -2.95093273e+02 -2.95257838e+02 +5.57673009e-04 5 5s_1/2 -1.85402407e+02 -1.85485189e+02 +4.46498602e-04 6 6s_1/2 -1.27046429e+02 -1.27093637e+02 +3.71580240e-04 7 7s_1/2 -9.24114084e+01 -9.24407865e+01 +3.17906431e-04 : : 95 95s_1/2 +3.67409824e+07 -4.71467912e-01 +1.00000001e+00 96 96s_1/2 +7.84805417e+07 -4.61670903e-01 +1.00000001e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -1.25724151e+03 -1.25739585e+03 +1.22764858e-04 2 3p_1/2 -5.39038962e+02 -5.39093329e+02 +1.00859703e-04 3 4p_1/2 -2.95234205e+02 -2.95257838e+02 +8.00509614e-05 4 5p_1/2 -1.85473056e+02 -1.85485189e+02 +6.54132934e-05 5 6p_1/2 -1.27086645e+02 -1.27093637e+02 +5.50193992e-05 6 7p_1/2 -9.24364081e+01 -9.24407865e+01 +4.73666604e-05 7 8p_1/2 -7.02226021e+01 -7.02255187e+01 +4.15332314e-05 : : 94 95p_1/2 +3.08221036e+07 -4.71467912e-01 +1.00000002e+00 95 96p_1/2 +6.56666216e+07 -4.61670903e-01 +1.00000001e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -1.08961142e+03 -1.08961142e+03 +7.93671468e-10 2 3p_3/2 -4.89037085e+02 -4.89037085e+02 +6.53797481e-10 3 4p_3/2 -2.74407757e+02 -2.74407757e+02 +4.57052084e-10 4 5p_3/2 -1.74944613e+02 -1.74944613e+02 +2.80206882e-10 5 6p_3/2 -1.21057537e+02 -1.21057538e+02 +1.30203237e-10 6 7p_3/2 -8.86717487e+01 -8.86717487e+01 +8.44044338e-12 7 8p_3/2 -6.77178966e+01 -6.77178966e+01 -8.53949481e-11 : : 94 95p_3/2 +2.61949742e+07 -4.70049732e-01 +1.00000002e+00 95 96p_3/2 +5.07569027e+07 -4.60296663e-01 +1.00000001e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -4.7918251e+03; self-cons'cy = 6.4711e-03 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.2195145e+03; self-cons'cy = 1.5232e-02 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.0571643e+03; self-cons'cy = 1.5114e-02 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -4.7921250e+03; self-cons'cy = 3.1292e-05 [2.4426e-03 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.2196396e+03; self-cons'cy = 5.1312e-05 [1.5776e-03 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.0572616e+03; self-cons'cy = 4.6042e-05 [4.5456e-04 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -4.7921234e+03; self-cons'cy = 1.6569e-07 [1.0719e-05 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.2196390e+03; self-cons'cy = 2.4293e-07 [6.9780e-06 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.0572612e+03; self-cons'cy = 2.0944e-07 [1.9600e-06 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -4.7921234e+03; self-cons'cy = 1.8498e-10 [1.0670e-08 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.2196390e+03; self-cons'cy = 2.3761e-10 [6.9643e-09 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.0572612e+03; self-cons'cy = 1.9474e-10 [1.8844e-09 for sym-block kappa = -2] >> Radial box: box 6.1 a.u.; outermost orbital reaches 0.23 a.u., largest extent/box = 0.039 (2p_3/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 2 x 2 for the symmetry 1^- ...> Compute CI matrix of dimension 1 x 1 for the symmetry 0^- ...> Compute CI matrix of dimension 1 x 1 for the symmetry 2^- ... ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 0 - -6.083061934377e+03 -1.655285464799e+05 -1.655285464799e+05 0.000000000e+00 0.000000000e+00 2 1 - -6.081989413718e+03 -1.654993617062e+05 -1.654993617062e+05 2.918477367e+01 2.918477367e+01 3 2 - -5.921481033054e+03 -1.611317062005e+05 -1.611317062005e+05 4.367655506e+03 4.396840279e+03 4 1 - -5.919695697711e+03 -1.610831247514e+05 -1.610831247514e+05 4.858144918e+01 4.445421729e+03 CoulombExcitation.computeLines(): The computation of Coulomb excitation cross sections starts now ... ----------------------------------------------------------------------------------------------------- * Coulomb excitation cross sections for many-electron atoms and ions can be computed within different representations and methods: they are all rather tricky and only approximate. The following assumptions and approximations are presently made: + All (projectile) ion energies are given in [MeV/u] which are converted into relative velocities beta = v/c. + All cross sections are computed for a (target) proton Z_t=1; multiply with Z_t^2 to find the correct cross sections. Partial and total Coulomb-excitation lines, magnetic lines and channel parameters: ------------------------------------------------------------------------------------------------------------------------ i-level-f i--J^P--f Ion energy Total CS Mi Mf Partial CS [MeV/u] [barn] [barn] ------------------------------------------------------------------------------------------------------------------------ 1 -- 1 0 + --> 0 - 1.00000000e+02 0.000000e+00 0 0 0.000000e+00 1 -- 2 0 + --> 1 - 1.00000000e+02 8.557586e-01 0 -1 3.665808e-01 0 0 1.225970e-01 0 1 3.665808e-01 1 -- 3 0 + --> 2 - 1.00000000e+02 1.373018e-02 0 -2 4.317503e-03 0 -1 2.547587e-03 0 0 0.000000e+00 0 1 2.547587e-03 0 2 4.317503e-03 1 -- 4 0 + --> 1 - 1.00000000e+02 1.130672e+00 0 -1 3.954082e-01 0 0 3.398554e-01 0 1 3.954082e-01 ------------------------------------------------------------------------------------------------------------------------ CoulombExcitation: scaffold checks plus the exact sigma(Mi,Mf) = sigma(-Mi,-Mf) symmetry; no cross section is compared against approved data. testModule_CoulombExcitation():: [OK] Test the module GeneralizedOscillatorStrength ... (Re-) Define the standard grid with 1134 grid points. (Re-) Define the standard grid with 1134 grid points. >>> include Configuration: 1s_1/2^1 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -5.00006657e-01 -5.00006657e-01 +1.84099172e-10 2 2s_1/2 -1.25002077e-01 -1.25002080e-01 +2.86775355e-08 3 3s_1/2 -5.54236422e-02 -5.55562952e-02 +2.39343741e-03 4 4s_1/2 -2.46206310e-02 -3.12503380e-02 +2.69274457e-01 5 5s_1/2 +1.33750734e-02 -2.00001811e-02 +2.49533243e+00 6 6s_1/2 +6.50489921e-02 -1.38889967e-02 +1.21351594e+00 7 7s_1/2 +1.29451253e-01 -1.02041509e-02 +1.07882620e+00 : : 163 163s_1/2 +2.64925529e+07 -1.88189295e-05 +1.00000000e+00 164 164s_1/2 +7.88312860e+07 -1.85901314e-05 +1.00000000e+00 ----------------------------------------------------------------------------- >> Radial box: box 30.0 a.u.; outermost orbital reaches 8.94 a.u., largest extent/box = 0.298 (1s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^+ ... ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 1/2 + -5.000066564862e-01 -1.360587414222e+01 -1.360587414222e+01 0.000000000e+00 0.000000000e+00 (Re-) Define the standard grid with 1134 grid points. >>> include Configuration: 2p_1/2^0 2p_3/2^1 >>> include Configuration: 2p_1/2^1 2p_3/2^0 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -1.25002079e-01 -1.25002080e-01 +1.10039701e-08 2 3p_1/2 -5.54715199e-02 -5.55562952e-02 +1.52826675e-03 3 4p_1/2 -2.58988244e-02 -3.12503380e-02 +2.06631529e-01 4 5p_1/2 +9.26384491e-03 -2.00001811e-02 +3.15895033e+00 5 6p_1/2 +5.74948100e-02 -1.38889967e-02 +1.24156957e+00 6 7p_1/2 +1.18015075e-01 -1.02041509e-02 +1.08646481e+00 7 8p_1/2 +1.90349554e-01 -7.81254713e-03 +1.04104316e+00 : : 162 163p_1/2 +2.21414632e+07 -1.88189295e-05 +1.00000000e+00 163 164p_1/2 +6.63782306e+07 -1.85901314e-05 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -1.25000415e-01 -1.25000416e-01 +1.09747767e-08 2 3p_3/2 -5.54710194e-02 -5.55558021e-02 +1.52841330e-03 3 4p_3/2 -2.58984374e-02 -3.12501300e-02 +2.06641524e-01 4 5p_3/2 +9.26441161e-03 -2.00000745e-02 +3.15880678e+00 5 6p_3/2 +5.74955631e-02 -1.38889351e-02 +1.24156534e+00 6 7p_3/2 +1.18016018e-01 -1.02041121e-02 +1.08646379e+00 7 8p_3/2 +1.90350696e-01 -7.81252113e-03 +1.04104278e+00 : : 162 163p_3/2 +1.43392622e+07 -1.88189254e-05 +1.00000000e+00 163 164p_3/2 +3.97554470e+07 -1.85901272e-05 +1.00000000e+00 ----------------------------------------------------------------------------- >> Radial box: box 30.0 a.u.; outermost orbital reaches 22.40 a.u., largest extent/box = 0.746 (2p_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^- ...> Compute CI matrix of dimension 1 x 1 for the symmetry 3/2^- ... ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 1/2 - -1.250020788134e-01 -3.401479819893e+00 -3.401479819893e+00 0.000000000e+00 0.000000000e+00 2 3/2 - -1.250004146529e-01 -3.401434535779e+00 -3.401434535779e+00 4.528411451e-05 4.528411451e-05 GeneralizedOscillatorStrength.computeLines(): The computation of the GOS starts now ... ----------------------------------------------------------------------------------------- Generalized oscillator strengths f_n(K) [f_n(K --> 0) is the optical oscillator strength]: Line 1 -- 1 1/2 + --> 1/2 - dE = 1.020439e+01 [eV] ranks L = [1] -------------------------------------------------------------------------------------------------------------------- K [a.u.] (K a_0)^2 f_n(K) f_n(K), L=1 -------------------------------------------------------------------------------------------------------------------- 1.000000e+00 1.000000e+00 1.527511e-02 1.527511e-02 -------------------------------------------------------------------------------------------------------------------- Line 1 -- 2 1/2 + --> 3/2 - dE = 1.020444e+01 [eV] ranks L = [1] -------------------------------------------------------------------------------------------------------------------- K [a.u.] (K a_0)^2 f_n(K) f_n(K), L=1 -------------------------------------------------------------------------------------------------------------------- 1.000000e+00 1.000000e+00 3.054970e-02 3.054970e-02 -------------------------------------------------------------------------------------------------------------------- testModule_GeneralizedOscillatorStrength():: [OK] Test the module PhotoRecombinationInterference ... (Re-) Define the standard grid with 693 grid points. (Re-) Define the standard grid with 693 grid points. >>> include Configuration: 1s_1/2^2 2s_1/2^1 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -3.41095880e+02 -3.41097837e+02 +5.73779943e-06 2 2s_1/2 -8.54687058e+01 -8.54689584e+01 +2.95495809e-06 3 3s_1/2 -3.78993728e+01 -3.78994478e+01 +1.97800030e-06 4 4s_1/2 -2.12819068e+01 -2.12819385e+01 +1.48781347e-06 5 5s_1/2 -1.36039499e+01 -1.36039714e+01 +1.58075136e-06 6 6s_1/2 -9.43274543e+00 -9.43887322e+00 +6.49629274e-04 7 7s_1/2 -6.66677257e+00 -6.93005925e+00 +3.94923748e-02 : : 100 100s_1/2 +3.77211990e+08 -3.38121908e-02 +1.00000000e+00 101 101s_1/2 +7.94540794e+08 -3.31458396e-02 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -3.1228972e+02; self-cons'cy = 4.4088e-02 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -7.3136282e+01; self-cons'cy = 7.7756e-02 [1.0000e+02 for sym-block kappa = -1] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -3.1279031e+02; self-cons'cy = 8.0085e-04 [1.7466e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -7.3251680e+01; self-cons'cy = 7.8830e-04 [1.7466e-03 for sym-block kappa = -1] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -3.1277997e+02; self-cons'cy = 1.6523e-05 [2.6548e-05 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -7.3249805e+01; self-cons'cy = 1.2793e-05 [2.6548e-05 for sym-block kappa = -1] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -3.1278006e+02; self-cons'cy = 1.3590e-07 [1.7444e-07 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -7.3249820e+01; self-cons'cy = 9.7071e-08 [1.7444e-07 for sym-block kappa = -1] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 4.0 a.u.; outermost orbital reaches 0.95 a.u., largest extent/box = 0.238 (2s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^+ ... ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 1/2 + -7.410430675916e+02 -2.016480896968e+04 -2.016480896968e+04 0.000000000e+00 0.000000000e+00 (Re-) Define the standard grid with 693 grid points. >>> include Configuration: 1s_1/2^2 2s_1/2^2 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -3.41095880e+02 -3.41097837e+02 +5.73779943e-06 2 2s_1/2 -8.54687058e+01 -8.54689584e+01 +2.95495809e-06 3 3s_1/2 -3.78993728e+01 -3.78994478e+01 +1.97800030e-06 4 4s_1/2 -2.12819068e+01 -2.12819385e+01 +1.48781347e-06 5 5s_1/2 -1.36039499e+01 -1.36039714e+01 +1.58075136e-06 6 6s_1/2 -9.43274543e+00 -9.43887322e+00 +6.49629274e-04 7 7s_1/2 -6.66677257e+00 -6.93005925e+00 +3.94923748e-02 : : 100 100s_1/2 +3.77211990e+08 -3.38121908e-02 +1.00000000e+00 101 101s_1/2 +7.94540794e+08 -3.31458396e-02 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -3.0690283e+02; self-cons'cy = 5.2767e-02 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -6.9688575e+01; self-cons'cy = 1.0170e-01 [1.0000e+02 for sym-block kappa = -1] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -3.0777498e+02; self-cons'cy = 1.4189e-03 [4.7731e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -6.9929567e+01; self-cons'cy = 1.7261e-03 [4.7731e-03 for sym-block kappa = -1] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -3.0775026e+02; self-cons'cy = 4.0157e-05 [1.2096e-04 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -6.9923328e+01; self-cons'cy = 4.4608e-05 [1.2096e-04 for sym-block kappa = -1] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -3.0775035e+02; self-cons'cy = 1.4431e-07 [2.3425e-07 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -6.9923346e+01; self-cons'cy = 1.2528e-07 [2.3425e-07 for sym-block kappa = -1] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 4.0 a.u.; outermost orbital reaches 0.96 a.u., largest extent/box = 0.240 (2s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 0^+ ... ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 0 + -8.125066694617e+02 -2.210943262655e+04 -2.210943262655e+04 0.000000000e+00 0.000000000e+00 PhotoRecombination.computeLines(): The computation of photo-recombination properties starts now ... -------------------------------------------------------------------------------------------------------- >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=7.3499e+01, kappa=-2 [mpt=493, r[mtp]=2.1347e+00, smallest eigenvalue=1.5483e-10]. >> Radial potential with effective charge Zbar=2.3000e+01 (Delta-Zbar=1.7168e-08) at r=4.0157e+00 a.u. >> Normalization with Coulomb functions: r = 2.134678032810722, iPhase = 0.14138914098897623, cPhase = -1.133663196493024 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=7.3499e+01, kappa=1 [mpt=493, r[mtp]=2.1347e+00, smallest eigenvalue=-2.8402e-10]. >> Radial potential with effective charge Zbar=2.3000e+01 (Delta-Zbar=1.7168e-08) at r=4.0157e+00 a.u. >> Normalization with Coulomb functions: r = 2.134678032810722, iPhase = 0.14609221899871397, cPhase = -1.1104546703826557 Photorecombination cross sections: -------------------------------------------------------------------------------------------------------------------------------------------------- i-level-f i--J^P--f i--Energy--f omega Energy e_r beta^2* Multipoles Cou -- Cross section -- Bab [eV] [eV] [eV] gamma^2 [barn] [barn] -------------------------------------------------------------------------------------------------------------------------------------------------- 1 -- 1 1/2 + --> 0 + 1.944624e+03 3.944624e+03 2.000000e+03 7.84e-03 E1 8.525683e+01 8.224405e+01 -------------------------------------------------------------------------------------------------------------------------------------------------- Gauge consistency: Babushkin against Coulomb, as a relative deviation (radiative-recombination cross sections) -------------------------------------------------------------------------------- i-level-f i--J^P--f Energy [eV] deviation verdict -------------------------------------------------------------------------------- 1 -- 1 1/2 + --> 0 + 3.9446e+03 3.53 % ok -------------------------------------------------------------------------------- A large deviation is good evidence that a number is wrong; a small one is NOT evidence that it is right, since both gauges can miss the same correlation. (Re-) Define the standard grid with 693 grid points. >>> include Configuration: 1s_1/2^2 2s_1/2^1 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -3.41095880e+02 -3.41097837e+02 +5.73779943e-06 2 2s_1/2 -8.54687058e+01 -8.54689584e+01 +2.95495809e-06 3 3s_1/2 -3.78993728e+01 -3.78994478e+01 +1.97800030e-06 4 4s_1/2 -2.12819068e+01 -2.12819385e+01 +1.48781347e-06 5 5s_1/2 -1.36039499e+01 -1.36039714e+01 +1.58075136e-06 6 6s_1/2 -9.43274543e+00 -9.43887322e+00 +6.49629274e-04 7 7s_1/2 -6.66677257e+00 -6.93005925e+00 +3.94923748e-02 : : 100 100s_1/2 +3.77211990e+08 -3.38121908e-02 +1.00000000e+00 101 101s_1/2 +7.94540794e+08 -3.31458396e-02 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -3.1228972e+02; self-cons'cy = 4.4088e-02 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -7.3136282e+01; self-cons'cy = 7.7756e-02 [1.0000e+02 for sym-block kappa = -1] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -3.1279031e+02; self-cons'cy = 8.0085e-04 [1.7466e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -7.3251680e+01; self-cons'cy = 7.8830e-04 [1.7466e-03 for sym-block kappa = -1] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -3.1277997e+02; self-cons'cy = 1.6523e-05 [2.6548e-05 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -7.3249805e+01; self-cons'cy = 1.2793e-05 [2.6548e-05 for sym-block kappa = -1] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -3.1278006e+02; self-cons'cy = 1.3590e-07 [1.7444e-07 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -7.3249820e+01; self-cons'cy = 9.7071e-08 [1.7444e-07 for sym-block kappa = -1] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 4.0 a.u.; outermost orbital reaches 0.95 a.u., largest extent/box = 0.238 (2s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^+ ... ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 1/2 + -7.410430675916e+02 -2.016480896968e+04 -2.016480896968e+04 0.000000000e+00 0.000000000e+00 (Re-) Define the standard grid with 693 grid points. >>> include Configuration: 1s_1/2^2 2s_1/2^2 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -3.41095880e+02 -3.41097837e+02 +5.73779943e-06 2 2s_1/2 -8.54687058e+01 -8.54689584e+01 +2.95495809e-06 3 3s_1/2 -3.78993728e+01 -3.78994478e+01 +1.97800030e-06 4 4s_1/2 -2.12819068e+01 -2.12819385e+01 +1.48781347e-06 5 5s_1/2 -1.36039499e+01 -1.36039714e+01 +1.58075136e-06 6 6s_1/2 -9.43274543e+00 -9.43887322e+00 +6.49629274e-04 7 7s_1/2 -6.66677257e+00 -6.93005925e+00 +3.94923748e-02 : : 100 100s_1/2 +3.77211990e+08 -3.38121908e-02 +1.00000000e+00 101 101s_1/2 +7.94540794e+08 -3.31458396e-02 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -3.0690283e+02; self-cons'cy = 5.2767e-02 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -6.9688575e+01; self-cons'cy = 1.0170e-01 [1.0000e+02 for sym-block kappa = -1] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -3.0777498e+02; self-cons'cy = 1.4189e-03 [4.7731e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -6.9929567e+01; self-cons'cy = 1.7261e-03 [4.7731e-03 for sym-block kappa = -1] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -3.0775026e+02; self-cons'cy = 4.0157e-05 [1.2096e-04 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -6.9923328e+01; self-cons'cy = 4.4608e-05 [1.2096e-04 for sym-block kappa = -1] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -3.0775035e+02; self-cons'cy = 1.4431e-07 [2.3425e-07 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -6.9923346e+01; self-cons'cy = 1.2528e-07 [2.3425e-07 for sym-block kappa = -1] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 4.0 a.u.; outermost orbital reaches 0.96 a.u., largest extent/box = 0.240 (2s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 0^+ ... ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 0 + -8.125066694617e+02 -2.210943262655e+04 -2.210943262655e+04 0.000000000e+00 0.000000000e+00 (Re-) Define the standard grid with 693 grid points. >>> include Configuration: 1s_1/2^1 2s_1/2^2 2p_1/2^0 2p_3/2^1 >>> include Configuration: 1s_1/2^1 2s_1/2^2 2p_1/2^1 2p_3/2^0 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -3.41095880e+02 -3.41097837e+02 +5.73779943e-06 2 2s_1/2 -8.54687058e+01 -8.54689584e+01 +2.95495809e-06 3 3s_1/2 -3.78993728e+01 -3.78994478e+01 +1.97800030e-06 4 4s_1/2 -2.12819068e+01 -2.12819385e+01 +1.48781347e-06 5 5s_1/2 -1.36039499e+01 -1.36039714e+01 +1.58075136e-06 6 6s_1/2 -9.43274543e+00 -9.43887322e+00 +6.49629274e-04 7 7s_1/2 -6.66677257e+00 -6.93005925e+00 +3.94923748e-02 : : 100 100s_1/2 +3.77211990e+08 -3.38121908e-02 +1.00000000e+00 101 101s_1/2 +7.94540794e+08 -3.31458396e-02 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -8.54689566e+01 -8.54689584e+01 +2.03866926e-08 2 3p_1/2 -3.78994472e+01 -3.78994478e+01 +1.61652917e-08 3 4p_1/2 -2.12819382e+01 -2.12819385e+01 +1.29025944e-08 4 5p_1/2 -1.36039673e+01 -1.36039714e+01 +3.04260384e-07 5 6p_1/2 -9.43380567e+00 -9.43887322e+00 +5.37169517e-04 6 7p_1/2 -6.69291144e+00 -6.93005925e+00 +3.54326823e-02 7 8p_1/2 -3.76662474e+00 -5.30306679e+00 +4.07909507e-01 : : 99 100p_1/2 +3.18008528e+08 -3.38121908e-02 +1.00000000e+00 100 101p_1/2 +6.66430914e+08 -3.31458396e-02 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -8.46909743e+01 -8.46909743e+01 +3.71669395e-13 2 3p_3/2 -3.76687634e+01 -3.76687634e+01 +3.28214746e-14 3 4p_3/2 -2.11846929e+01 -2.11846929e+01 +1.62150986e-12 4 5p_3/2 -1.35542183e+01 -1.35542226e+01 +3.13870298e-07 5 6p_3/2 -9.40478438e+00 -9.41010352e+00 +5.65578131e-04 6 7p_3/2 -6.66908526e+00 -6.91195226e+00 +3.64168384e-02 7 8p_3/2 -3.73609346e+00 -5.29094223e+00 +4.16169665e-01 : : 99 100p_3/2 +2.71689976e+08 -3.38060069e-02 +1.00000000e+00 100 101p_3/2 +5.17374868e+08 -3.31398376e-02 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -3.1537307e+02; self-cons'cy = 3.9184e-02 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -7.0958245e+01; self-cons'cy = 9.2762e-02 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -6.9218046e+01; self-cons'cy = 1.0506e-01 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -6.8564917e+01; self-cons'cy = 1.0522e-01 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -3.1619816e+02; self-cons'cy = 1.3064e-03 [4.6992e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -7.1232920e+01; self-cons'cy = 1.9317e-03 [4.6992e-03 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -6.9557636e+01; self-cons'cy = 2.4470e-03 [5.2576e-03 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -6.8899184e+01; self-cons'cy = 2.4317e-03 [5.3706e-03 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -3.1616574e+02; self-cons'cy = 5.1272e-05 [1.7532e-04 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -7.1222307e+01; self-cons'cy = 7.4496e-05 [1.7532e-04 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -6.9544497e+01; self-cons'cy = 9.4455e-05 [1.9693e-04 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -6.8886255e+01; self-cons'cy = 9.3836e-05 [2.0106e-04 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -3.1616579e+02; self-cons'cy = 7.8362e-08 [3.1564e-07 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -7.1222324e+01; self-cons'cy = 1.1334e-07 [3.1564e-07 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -6.9544517e+01; self-cons'cy = 1.4305e-07 [3.4543e-07 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -6.8886274e+01; self-cons'cy = 1.4212e-07 [3.5266e-07 for sym-block kappa = -2] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 4.0 a.u.; outermost orbital reaches 0.95 a.u., largest extent/box = 0.238 (2s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 2 x 2 for the symmetry 1^- ...> Compute CI matrix of dimension 1 x 1 for the symmetry 0^- ...> Compute CI matrix of dimension 1 x 1 for the symmetry 2^- ... ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 0 - -5.698809602179e+02 -1.550725079394e+04 -1.550725079394e+04 0.000000000e+00 0.000000000e+00 2 1 - -5.697492182207e+02 -1.550366591160e+04 -1.550366591160e+04 3.584882339e+00 3.584882339e+00 3 2 - -5.692297681882e+02 -1.548953095624e+04 -1.548953095624e+04 1.413495535e+01 1.771983769e+01 4 1 - -5.685784426129e+02 -1.547180748459e+04 -1.547180748459e+04 1.772347165e+01 3.544330935e+01 PhotoRecombinationInterference.computePathways(): The computation of the coherent RR + DR amplitudes starts now ... ------------------------------------------------------------------------------------------------------------------ AutoIonization.computeLines(): The computation of Auger rates and properties starts now ... -------------------------------------------------------------------------------------------------- >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=1.7116e+02, kappa=1 [mpt=493, r[mtp]=2.1347e+00, smallest eigenvalue=1.9260e-09]. >> Radial potential with effective charge Zbar=2.3000e+01 (Delta-Zbar=1.7168e-08) at r=4.0157e+00 a.u. >> Normalization with Coulomb functions: r = 2.134678032810722, iPhase = 0.13130034093138734, cPhase = -0.6052541889153649 Compute (CoulombInteraction()) Auger matrix of dimension 1 x 1 in the continuum- and initial-state bases for the transition [1- ...] and for partial wave p_1/2 ... done. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=1.7129e+02, kappa=-2 [mpt=493, r[mtp]=2.1347e+00, smallest eigenvalue=2.0423e-09]. >> Radial potential with effective charge Zbar=2.3000e+01 (Delta-Zbar=1.7168e-08) at r=4.0157e+00 a.u. >> Normalization with Coulomb functions: r = 2.134678032810722, iPhase = 0.12644857688332276, cPhase = -0.6295697537257254 Compute (CoulombInteraction()) Auger matrix of dimension 1 x 2 in the continuum- and initial-state bases for the transition [2- ...] and for partial wave p_3/2 ... done. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=1.7129e+02, kappa=1 [mpt=493, r[mtp]=2.1347e+00, smallest eigenvalue=2.2403e-09]. >> Radial potential with effective charge Zbar=2.3000e+01 (Delta-Zbar=1.7168e-08) at r=4.0157e+00 a.u. >> Normalization with Coulomb functions: r = 2.134678032810722, iPhase = 0.13128830884750942, cPhase = -0.6049355871252582 Compute (CoulombInteraction()) Auger matrix of dimension 1 x 2 in the continuum- and initial-state bases for the transition [2- ...] and for partial wave p_1/2 ... done. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=1.7181e+02, kappa=-2 [mpt=493, r[mtp]=2.1347e+00, smallest eigenvalue=2.6814e-09]. >> Radial potential with effective charge Zbar=2.3000e+01 (Delta-Zbar=1.7168e-08) at r=4.0157e+00 a.u. >> Normalization with Coulomb functions: r = 2.134678032810722, iPhase = 0.12640059901921377, cPhase = -0.6283253575368093 Compute (CoulombInteraction()) Auger matrix of dimension 1 x 1 in the continuum- and initial-state bases for the transition [3- ...] and for partial wave p_3/2 ... done. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=1.7246e+02, kappa=-2 [mpt=493, r[mtp]=2.1347e+00, smallest eigenvalue=2.3530e-09]. >> Radial potential with effective charge Zbar=2.3000e+01 (Delta-Zbar=1.7168e-08) at r=4.0157e+00 a.u. >> Normalization with Coulomb functions: r = 2.134678032810722, iPhase = 0.1263420095809649, cPhase = -0.6267746074863676 Compute (CoulombInteraction()) Auger matrix of dimension 1 x 2 in the continuum- and initial-state bases for the transition [4- ...] and for partial wave p_3/2 ... done. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=1.7246e+02, kappa=1 [mpt=493, r[mtp]=2.1347e+00, smallest eigenvalue=3.0289e-09]. >> Radial potential with effective charge Zbar=2.3000e+01 (Delta-Zbar=1.7168e-08) at r=4.0157e+00 a.u. >> Normalization with Coulomb functions: r = 2.134678032810722, iPhase = 0.1311844700662716, cPhase = -0.6021234181553525 Compute (CoulombInteraction()) Auger matrix of dimension 1 x 2 in the continuum- and initial-state bases for the transition [4- ...] and for partial wave p_1/2 ... done. Auger rates (without angular parameters): ---------------------------------------------------------------------------------------------------------- i-level-f i--J^P--f Energy Electron energy Auger rate alpha_2 [eV] [eV] [1/s] ---------------------------------------------------------------------------------------------------------- 1 -- 1 0 - --> 1/2 + -1.550725e+04 4.657558e+03 7.654216e+13 0.0000e+00 2 -- 1 1 - --> 1/2 + -1.550367e+04 4.661143e+03 6.951656e+13 0.0000e+00 3 -- 1 2 - --> 1/2 + -1.548953e+04 4.675278e+03 6.947404e+13 0.0000e+00 4 -- 1 1 - --> 1/2 + -1.547181e+04 4.693001e+03 5.756434e+12 0.0000e+00 ---------------------------------------------------------------------------------------------------------- Auger lifetimes, total rates and widths: -------------------------------------------------------------------------------------------------------- Level J^P Lifetime Total rate Widths [sec] [1/s] Hartrees Kaysers eV -------------------------------------------------------------------------------------------------------- 1 0 - 1.306469e-14 7.654216e+13 1.851466e-03 4.063499e+02 5.038097e-02 2 1 - 1.438506e-14 6.951656e+13 1.681525e-03 3.690521e+02 4.575663e-02 3 2 - 1.439387e-14 6.947404e+13 1.680497e-03 3.688264e+02 4.572864e-02 4 1 - 1.737187e-13 5.756434e+12 1.392415e-04 3.055997e+01 3.788953e-03 -------------------------------------------------------------------------------------------------------- (Re-) Define a new standard subshell list. PhotoEmission.computeLines(): The computation of the transition amplitudes and properties starts now ... -------------------------------------------------------------------------------------------------------------- Compute radiative E1 matrix of dimension 1 x 4 in the initial- and final-state bases for the transition [2-1] ... done. Compute radiative E1 matrix of dimension 1 x 4 in the initial- and final-state bases for the transition [2-1] ... done. Compute radiative E1 matrix of dimension 1 x 4 in the initial- and final-state bases for the transition [4-1] ... done. Compute radiative E1 matrix of dimension 1 x 4 in the initial- and final-state bases for the transition [4-1] ... done. Einstein coefficients, transition rates and oscillator strengths: ----------------------------------------------------------------------------------------------------------------------------------------------------------------- i-level-f i--J^P--f Energy Multipole Gauge A--Einstein--B gf Decay widths Line strength [eV] [1/s] [1/s] [eV] [a.u.] ----------------------------------------------------------------------------------------------------------------------------------------------------------------- 2 -- 1 1 - --> 0 + 6.605767e+03 E1 Coulomb 3.612158e+13 1.551200e-03 5.723108e-02 2.377565e-02 9.360772e-08 2 -- 1 1 - --> 0 + 6.605767e+03 E1 Babushkin 3.667571e+13 1.574997e-03 5.810905e-02 2.414039e-02 9.504374e-08 4 -- 1 1 - --> 0 + 6.637625e+03 E1 Coulomb 4.474347e+14 1.893923e-02 7.021275e-01 2.945069e-01 1.142895e-06 4 -- 1 1 - --> 0 + 6.637625e+03 E1 Babushkin 4.544269e+14 1.923520e-02 7.130998e-01 2.991092e-01 1.160755e-06 ----------------------------------------------------------------------------------------------------------------------------------------------------------------- Quality indicators: Cowan cancellation factor per gauge, and the Babushkin/Coulomb rate ratio ---------------------------------------------------------------------------------------------------------------------------------- i-level-f i--J^P--f Energy Multipole CF Coulomb CF Babushkin B/C ratio Verdict [eV] ---------------------------------------------------------------------------------------------------------------------------------- 2 -- 1 1 - --> 0 + 6.6058e+03 E1 0.3340 0.3351 1.0153 ok 4 -- 1 1 - --> 0 + 6.6376e+03 E1 1.0000 1.0000 1.0156 ok ---------------------------------------------------------------------------------------------------------------------------------- PhotoEmission lifetimes (as derived from these computations): --------------------------------------------------------------------------------------------------------- Level J^P Level energy Used Gauge Lifetime Decay widths [eV] [a.u.] [sec] [eV] --------------------------------------------------------------------------------------------------------- 2 1 - -1.550367e+04 Coulomb 1.144506e+03 2.768428e-14 2.377565e-02 Babushkin 1.127214e+03 2.726600e-14 2.414039e-02 4 1 - -1.547181e+04 Coulomb 9.239643e+01 2.234963e-15 2.945069e-01 Babushkin 9.097474e+01 2.200574e-15 2.991092e-01 --------------------------------------------------------------------------------------------------------- Total widths Gamma_d of the intermediate levels, from the configurations named in this computation only: ------------------------------------------------------------------------------------------------ level J^P Gamma_a [a.u.] Gamma_r [a.u.] Gamma_d [a.u.] source ------------------------------------------------------------------------------------------------ 1 0 - 1.851466e-03 0.000000e+00 1.851466e-03 computed 2 1 - 1.681525e-03 8.737392e-04 2.555264e-03 computed 3 2 - 1.680497e-03 0.000000e+00 1.680497e-03 computed 4 1 - 1.392415e-04 1.082293e-02 1.096217e-02 computed ------------------------------------------------------------------------------------------------ Decay channels outside the named configurations are NOT included; the widths above are lower bounds. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=7.3499e+01, kappa=-2 [mpt=493, r[mtp]=2.1347e+00, smallest eigenvalue=1.5483e-10]. >> Radial potential with effective charge Zbar=2.3000e+01 (Delta-Zbar=1.7168e-08) at r=4.0157e+00 a.u. >> Normalization with Coulomb functions: r = 2.134678032810722, iPhase = 0.14138914098897623, cPhase = -1.133663196493024 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=7.3499e+01, kappa=1 [mpt=493, r[mtp]=2.1347e+00, smallest eigenvalue=-2.8402e-10]. >> Radial potential with effective charge Zbar=2.3000e+01 (Delta-Zbar=1.7168e-08) at r=4.0157e+00 a.u. >> Normalization with Coulomb functions: r = 2.134678032810722, iPhase = 0.14609221899871397, cPhase = -1.1104546703826557 Coherent RR + DR recombination: cross sections [a.u.] and the interference term, Coulomb gauge: ---------------------------------------------------------------------------------------------------------------------------------------- i-level-f E_electron sigma total sigma RR sigma DR interference beta_2 lin. polar. ---------------------------------------------------------------------------------------------------------------------------------------- 1 -- 1 2.000000e+03 3.044577e-06 3.044577e-06 0.000000e+00 0.000000e+00 -- -- ---------------------------------------------------------------------------------------------------------------------------------------- testModule_PhotoRecombinationInterference():: [OK] Test the module ParticleScattering ... ParticleScattering: kappa bookkeeping, partial-wave convergence, the two routes to sigma_el, the transport cross sections, the Sherman function, and the two guards. testModule_ParticleScattering():: [OK] Test the module TwoElectronOnePhoton ... (Re-) Define the standard grid with 1134 grid points. >>> include Configuration: 1s_1/2^1 2p_1/2^0 2p_3/2^1 >>> include Configuration: 1s_1/2^1 2p_1/2^1 2p_3/2^0 >>> include Configuration: 1s_1/2^1 2s_1/2^1 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -5.00667217e+01 -5.00667420e+01 +4.04942133e-07 2 2s_1/2 -1.25208571e+01 -1.25208597e+01 +2.03353919e-07 3 3s_1/2 -5.56296960e+00 -5.56297036e+00 +1.35653525e-07 4 4s_1/2 -3.12838775e+00 -3.12838807e+00 +1.01725018e-07 5 5s_1/2 -2.00181182e+00 -2.00181447e+00 +1.32322944e-06 6 6s_1/2 -1.38809093e+00 -1.38996969e+00 +1.35348651e-03 7 7s_1/2 -9.63006111e-01 -1.02110261e+00 +6.03282793e-02 : : 163 163s_1/2 +1.88587904e+08 -1.88195371e-03 +1.00000000e+00 164 164s_1/2 +3.97254626e+08 -1.85907266e-03 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -1.25208597e+01 -1.25208597e+01 +2.03960993e-10 2 3p_1/2 -5.56297036e+00 -5.56297036e+00 +1.63584561e-10 3 4p_1/2 -3.12838807e+00 -3.12838807e+00 +1.33697993e-10 4 5p_1/2 -2.00181260e+00 -2.00181447e+00 +9.32338742e-07 5 6p_1/2 -1.38840009e+00 -1.38996969e+00 +1.13050708e-03 6 7p_1/2 -9.68469718e-01 -1.02110261e+00 +5.43464540e-02 7 8p_1/2 -4.92893035e-01 -7.81722173e-01 +5.85987459e-01 : : 162 163p_1/2 +1.58985524e+08 -1.88195371e-03 +1.00000000e+00 163 164p_1/2 +3.33198300e+08 -1.85907266e-03 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -1.25041630e+01 -1.25041630e+01 +1.13606369e-12 2 3p_3/2 -5.55802266e+00 -5.55802266e+00 -5.70010706e-13 3 4p_3/2 -3.12630099e+00 -3.12630099e+00 +1.13984708e-11 4 5p_3/2 -2.00074413e+00 -2.00074602e+00 +9.43666474e-07 5 6p_3/2 -1.38777152e+00 -1.38935143e+00 +1.13845178e-03 6 7p_3/2 -9.67913596e-01 -1.02071331e+00 +5.45500249e-02 7 8p_3/2 -4.92168483e-01 -7.81461386e-01 +5.87792417e-01 : : 162 163p_3/2 +1.35826900e+08 -1.88192290e-03 +1.00000000e+00 163 164p_3/2 +2.58670410e+08 -1.85904241e-03 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -4.4401478e+01; self-cons'cy = 5.9970e-02 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -9.7372343e+00; self-cons'cy = 1.2506e-01 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -9.3608211e+00; self-cons'cy = 1.4441e-01 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -9.3483980e+00; self-cons'cy = 1.4441e-01 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -4.4615327e+01; self-cons'cy = 2.4023e-03 [3.0301e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -9.8027343e+00; self-cons'cy = 3.3521e-03 [3.0301e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -9.4356446e+00; self-cons'cy = 3.9807e-03 [6.5807e-01 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -9.4230622e+00; self-cons'cy = 3.9775e-03 [5.4480e-01 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -4.4606907e+01; self-cons'cy = 9.4372e-05 [1.4651e-02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -9.8004714e+00; self-cons'cy = 1.1544e-04 [1.4651e-02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -9.4330146e+00; self-cons'cy = 1.3938e-04 [6.1687e-02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -9.4204388e+00; self-cons'cy = 1.3922e-04 [3.9272e-02 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -4.4606981e+01; self-cons'cy = 8.3532e-07 [1.0866e-04 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -9.8004903e+00; self-cons'cy = 9.6408e-07 [1.0866e-04 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -9.4330366e+00; self-cons'cy = 1.1627e-06 [4.4468e-04 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -9.4204606e+00; self-cons'cy = 1.1612e-06 [2.8911e-04 for sym-block kappa = -2] Iteration 5 for symmetries ... 1s_1/2:: en [a.u.] = -4.4606981e+01; self-cons'cy = 4.8210e-09 [5.6534e-07 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -9.8004902e+00; self-cons'cy = 5.0330e-09 [5.6534e-07 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -9.4330364e+00; self-cons'cy = 6.1415e-09 [2.3013e-06 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -9.4204605e+00; self-cons'cy = 6.1326e-09 [1.4972e-06 for sym-block kappa = -2] Iteration 6 for symmetries ... 1s_1/2:: en [a.u.] = -4.4606981e+01; self-cons'cy = 3.2153e-11 [2.5961e-08 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -9.8004902e+00; self-cons'cy = 3.3914e-11 [2.5961e-08 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -9.4330364e+00; self-cons'cy = 4.0636e-11 [8.6476e-08 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -9.4204605e+00; self-cons'cy = 4.0461e-11 [5.4423e-08 for sym-block kappa = -2] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 10.1 a.u.; outermost orbital reaches 2.56 a.u., largest extent/box = 0.255 (2s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 2 x 2 for the symmetry 1^- ...> Compute CI matrix of dimension 1 x 1 for the symmetry 0^+ ...> Compute CI matrix of dimension 1 x 1 for the symmetry 0^- ...> Compute CI matrix of dimension 1 x 1 for the symmetry 1^+ ...> Compute CI matrix of dimension 1 x 1 for the symmetry 2^- ... ... done. ... done. ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 1 + -6.074055057014e+01 -1.652834568632e+03 -1.652834568632e+03 0.000000000e+00 0.000000000e+00 2 0 - -6.038686562480e+01 -1.643210311054e+03 -1.643210311054e+03 9.624257577e+00 9.624257577e+00 3 1 - -6.038291046581e+01 -1.643102685696e+03 -1.643102685696e+03 1.076253581e-01 9.731882935e+00 4 2 - -6.037466761169e+01 -1.642878386211e+03 -1.642878386211e+03 2.242994851e-01 9.956182421e+00 5 0 + -6.035073570219e+01 -1.642227165783e+03 -1.642227165783e+03 6.512204277e-01 1.060740285e+01 6 1 - -6.009913433865e+01 -1.635380743957e+03 -1.635380743957e+03 6.846421827e+00 1.745382467e+01 (Re-) Define the standard grid with 1134 grid points. >>> include Configuration: 2s_1/2^1 2p_1/2^0 2p_3/2^1 >>> include Configuration: 2s_1/2^1 2p_1/2^1 2p_3/2^0 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -5.00667217e+01 -5.00667420e+01 +4.04942133e-07 2 2s_1/2 -1.25208571e+01 -1.25208597e+01 +2.03353919e-07 3 3s_1/2 -5.56296960e+00 -5.56297036e+00 +1.35653525e-07 4 4s_1/2 -3.12838775e+00 -3.12838807e+00 +1.01725018e-07 5 5s_1/2 -2.00181182e+00 -2.00181447e+00 +1.32322944e-06 6 6s_1/2 -1.38809093e+00 -1.38996969e+00 +1.35348651e-03 7 7s_1/2 -9.63006111e-01 -1.02110261e+00 +6.03282793e-02 : : 163 163s_1/2 +1.88587904e+08 -1.88195371e-03 +1.00000000e+00 164 164s_1/2 +3.97254626e+08 -1.85907266e-03 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -1.25208597e+01 -1.25208597e+01 +2.03960993e-10 2 3p_1/2 -5.56297036e+00 -5.56297036e+00 +1.63584561e-10 3 4p_1/2 -3.12838807e+00 -3.12838807e+00 +1.33697993e-10 4 5p_1/2 -2.00181260e+00 -2.00181447e+00 +9.32338742e-07 5 6p_1/2 -1.38840009e+00 -1.38996969e+00 +1.13050708e-03 6 7p_1/2 -9.68469718e-01 -1.02110261e+00 +5.43464540e-02 7 8p_1/2 -4.92893035e-01 -7.81722173e-01 +5.85987459e-01 : : 162 163p_1/2 +1.58985524e+08 -1.88195371e-03 +1.00000000e+00 163 164p_1/2 +3.33198300e+08 -1.85907266e-03 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -1.25041630e+01 -1.25041630e+01 +1.13606369e-12 2 3p_3/2 -5.55802266e+00 -5.55802266e+00 -5.70010706e-13 3 4p_3/2 -3.12630099e+00 -3.12630099e+00 +1.13984708e-11 4 5p_3/2 -2.00074413e+00 -2.00074602e+00 +9.43666474e-07 5 6p_3/2 -1.38777152e+00 -1.38935143e+00 +1.13845178e-03 6 7p_3/2 -9.67913596e-01 -1.02071331e+00 +5.45500249e-02 7 8p_3/2 -4.92168483e-01 -7.81461386e-01 +5.87792417e-01 : : 162 163p_3/2 +1.35826900e+08 -1.88192290e-03 +1.00000000e+00 163 164p_3/2 +2.58670410e+08 -1.85904241e-03 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 2s_1/2:: en [a.u.] = -1.0304526e+01; self-cons'cy = 9.7099e-02 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.0090453e+01; self-cons'cy = 1.0749e-01 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.0075481e+01; self-cons'cy = 1.0756e-01 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 2s_1/2:: en [a.u.] = -1.0352332e+01; self-cons'cy = 2.3143e-03 [7.8865e-02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.0147678e+01; self-cons'cy = 2.8276e-03 [6.1999e-02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.0132605e+01; self-cons'cy = 2.8268e-03 [6.4053e-02 for sym-block kappa = -2] Iteration 3 for symmetries ... 2s_1/2:: en [a.u.] = -1.0350002e+01; self-cons'cy = 1.1254e-04 [3.3525e-03 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.0144908e+01; self-cons'cy = 1.3651e-04 [2.6793e-03 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.0129840e+01; self-cons'cy = 1.3647e-04 [2.7627e-03 for sym-block kappa = -2] Iteration 4 for symmetries ... 2s_1/2:: en [a.u.] = -1.0350012e+01; self-cons'cy = 4.9218e-07 [1.6002e-05 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.0144920e+01; self-cons'cy = 6.0074e-07 [1.2792e-05 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.0129852e+01; self-cons'cy = 6.0061e-07 [1.3193e-05 for sym-block kappa = -2] Iteration 5 for symmetries ... 2s_1/2:: en [a.u.] = -1.0350012e+01; self-cons'cy = 2.6997e-10 [2.4426e-07 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.0144920e+01; self-cons'cy = 3.2819e-10 [1.5272e-07 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.0129852e+01; self-cons'cy = 3.2929e-10 [1.5803e-07 for sym-block kappa = -2] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 10.1 a.u.; outermost orbital reaches 2.47 a.u., largest extent/box = 0.246 (2s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 2 x 2 for the symmetry 1^- ...> Compute CI matrix of dimension 1 x 1 for the symmetry 0^- ...> Compute CI matrix of dimension 1 x 1 for the symmetry 2^- ... ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 0 - -2.372882313287e+01 -6.456941660687e+02 -6.456941660687e+02 0.000000000e+00 0.000000000e+00 2 1 - -2.372378037832e+01 -6.455569457282e+02 -6.455569457282e+02 1.372203405e-01 1.372203405e-01 3 2 - -2.371341569640e+01 -6.452749083676e+02 -6.452749083676e+02 2.820373607e-01 4.192577012e-01 4 1 - -2.314220695086e+01 -6.297315266947e+02 -6.297315266947e+02 1.554338167e+01 1.596263937e+01 (Re-) Define the standard grid with 1134 grid points. >>> include Configuration: 1s_1/2^2 >>> include Configuration: 1s_1/2^1 2s_1/2^1 >>> include Configuration: 2p_1/2^0 2p_3/2^2 >>> include Configuration: 2p_1/2^1 2p_3/2^1 >>> include Configuration: 2p_1/2^2 2p_3/2^0 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -5.00667217e+01 -5.00667420e+01 +4.04942133e-07 2 2s_1/2 -1.25208571e+01 -1.25208597e+01 +2.03353919e-07 3 3s_1/2 -5.56296960e+00 -5.56297036e+00 +1.35653525e-07 4 4s_1/2 -3.12838775e+00 -3.12838807e+00 +1.01725018e-07 5 5s_1/2 -2.00181182e+00 -2.00181447e+00 +1.32322944e-06 6 6s_1/2 -1.38809093e+00 -1.38996969e+00 +1.35348651e-03 7 7s_1/2 -9.63006111e-01 -1.02110261e+00 +6.03282793e-02 : : 163 163s_1/2 +1.88587904e+08 -1.88195371e-03 +1.00000000e+00 164 164s_1/2 +3.97254626e+08 -1.85907266e-03 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -1.25208597e+01 -1.25208597e+01 +2.03960993e-10 2 3p_1/2 -5.56297036e+00 -5.56297036e+00 +1.63584561e-10 3 4p_1/2 -3.12838807e+00 -3.12838807e+00 +1.33697993e-10 4 5p_1/2 -2.00181260e+00 -2.00181447e+00 +9.32338742e-07 5 6p_1/2 -1.38840009e+00 -1.38996969e+00 +1.13050708e-03 6 7p_1/2 -9.68469718e-01 -1.02110261e+00 +5.43464540e-02 7 8p_1/2 -4.92893035e-01 -7.81722173e-01 +5.85987459e-01 : : 162 163p_1/2 +1.58985524e+08 -1.88195371e-03 +1.00000000e+00 163 164p_1/2 +3.33198300e+08 -1.85907266e-03 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -1.25041630e+01 -1.25041630e+01 +1.13606369e-12 2 3p_3/2 -5.55802266e+00 -5.55802266e+00 -5.70010706e-13 3 4p_3/2 -3.12630099e+00 -3.12630099e+00 +1.13984708e-11 4 5p_3/2 -2.00074413e+00 -2.00074602e+00 +9.43666474e-07 5 6p_3/2 -1.38777152e+00 -1.38935143e+00 +1.13845178e-03 6 7p_3/2 -9.67913596e-01 -1.02071331e+00 +5.45500249e-02 7 8p_3/2 -4.92168483e-01 -7.81461386e-01 +5.87792417e-01 : : 162 163p_3/2 +1.35826900e+08 -1.88192290e-03 +1.00000000e+00 163 164p_3/2 +2.58670410e+08 -1.85904241e-03 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -4.6567872e+01; self-cons'cy = 3.6207e-02 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.0126825e+01; self-cons'cy = 1.0571e-01 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -9.8709048e+00; self-cons'cy = 1.1835e-01 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -9.8564636e+00; self-cons'cy = 1.1841e-01 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -4.6742073e+01; self-cons'cy = 1.8669e-03 [1.7732e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.0191658e+01; self-cons'cy = 3.1908e-03 [1.7732e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -9.9478547e+00; self-cons'cy = 3.8827e-03 [1.2179e-01 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -9.9332596e+00; self-cons'cy = 3.8806e-03 [1.2773e-01 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -4.6731970e+01; self-cons'cy = 1.0809e-04 [8.2681e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.0187966e+01; self-cons'cy = 1.8119e-04 [8.2681e-03 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -9.9434470e+00; self-cons'cy = 2.2159e-04 [5.9752e-03 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -9.9288610e+00; self-cons'cy = 2.2146e-04 [6.2350e-03 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -4.6732021e+01; self-cons'cy = 5.4016e-07 [4.3794e-05 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.0187985e+01; self-cons'cy = 9.3002e-07 [4.3794e-05 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -9.9434696e+00; self-cons'cy = 1.1371e-06 [3.1504e-05 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -9.9288835e+00; self-cons'cy = 1.1365e-06 [3.2886e-05 for sym-block kappa = -2] Iteration 5 for symmetries ... 1s_1/2:: en [a.u.] = -4.6732021e+01; self-cons'cy = 1.5514e-10 [2.1934e-08 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.0187985e+01; self-cons'cy = 1.2500e-10 [2.1934e-08 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -9.9434696e+00; self-cons'cy = 1.3581e-10 [1.3213e-08 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -9.9288835e+00; self-cons'cy = 1.3373e-10 [1.3784e-08 for sym-block kappa = -2] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 10.1 a.u.; outermost orbital reaches 2.50 a.u., largest extent/box = 0.249 (2s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 4 x 4 for the symmetry 0^+ ...> Compute CI matrix of dimension 2 x 2 for the symmetry 1^+ ...> Compute CI matrix of dimension 2 x 2 for the symmetry 2^+ ... ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 0 + -9.391599785650e+01 -2.555584471127e+03 -2.555584471127e+03 0.000000000e+00 0.000000000e+00 2 1 + -6.074510847104e+01 -1.652958595432e+03 -1.652958595432e+03 9.026258757e+02 9.026258757e+02 3 0 + -6.030614413745e+01 -1.641013767502e+03 -1.641013767502e+03 1.194482793e+01 9.145707036e+02 4 0 + -2.341090514509e+01 -6.370431769806e+02 -6.370431769806e+02 1.003970591e+03 1.918541294e+03 5 1 + -2.340548319259e+01 -6.368956381382e+02 -6.368956381382e+02 1.475388424e-01 1.918688833e+03 6 2 + -2.339569340323e+01 -6.366292444009e+02 -6.366292444009e+02 2.663937373e-01 1.918955227e+03 7 2 + -2.320169366384e+01 -6.313502426045e+02 -6.313502426045e+02 5.279001796e+00 1.924234229e+03 8 0 + -2.290061230075e+01 -6.231574014102e+02 -6.231574014102e+02 8.192841194e+00 1.932427070e+03 >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2] (Re-) Define a new standard subshell list. TwoElectronOnePhoton.computeLines(): The computation of the TEOP amplitudes and rates starts now ... ---------------------------------------------------------------------------------------------------- Compute TEOP E1 amplitude for the transition [2-1] ... done. Compute TEOP E1 amplitude for the transition [2-1] ... done. Compute TEOP E1 amplitude for the transition [4-1] ... done. Compute TEOP E1 amplitude for the transition [4-1] ... done. TEOP (Einstein) coefficients, transition rates and oscillator strengths: ----------------------------------------------------------------------------------------------------------------------------------------------------------------- i-level-f i--J^P--f Energy Multipole Gauge A--Einstein--B gf Decay widths Line strength [eV] [1/s] [1/s] [eV] [a.u.] ----------------------------------------------------------------------------------------------------------------------------------------------------------------- 2 -- 1 1 - --> 0 + 1.910028e+03 E1 Coulomb 3.101098e+06 5.508933e-09 5.876896e-08 2.041180e-09 3.324385e-13 2 -- 1 1 - --> 0 + 1.910028e+03 E1 Babushkin 1.073798e+07 1.907544e-08 2.034956e-07 7.067866e-09 1.151114e-12 4 -- 1 1 - --> 0 + 1.925853e+03 E1 Coulomb 1.534772e+10 2.659777e-05 2.860943e-04 1.010205e-05 1.605052e-09 4 -- 1 1 - --> 0 + 1.925853e+03 E1 Babushkin 6.082064e+10 1.054029e-04 1.133748e-03 4.003288e-05 6.360574e-09 ----------------------------------------------------------------------------------------------------------------------------------------------------------------- Two-electron-one-photon lifetimes (as derived from these computations): --------------------------------------------------------------------------------------------------------- Level J^P Level energy Used Gauge Lifetime Decay widths [eV] [a.u.] [sec] [eV] --------------------------------------------------------------------------------------------------------- 2 1 - -6.455569e+02 Coulomb 1.333120e+10 3.224664e-07 2.041180e-09 Babushkin 3.850015e+09 9.312740e-08 7.067866e-09 4 1 - -6.297315e+02 Coulomb 2.693650e+06 6.515628e-11 1.010205e-05 Babushkin 6.797260e+05 1.644179e-11 4.003288e-05 --------------------------------------------------------------------------------------------------------- (Re-) Define the standard grid with 1134 grid points. >>> include Configuration: 2s_1/2^1 2p_1/2^0 2p_3/2^1 >>> include Configuration: 2s_1/2^1 2p_1/2^1 2p_3/2^0 >>> include Configuration: 1s_1/2^1 2p_1/2^0 2p_3/2^1 >>> include Configuration: 1s_1/2^1 2p_1/2^1 2p_3/2^0 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -5.00667217e+01 -5.00667420e+01 +4.04942133e-07 2 2s_1/2 -1.25208571e+01 -1.25208597e+01 +2.03353919e-07 3 3s_1/2 -5.56296960e+00 -5.56297036e+00 +1.35653525e-07 4 4s_1/2 -3.12838775e+00 -3.12838807e+00 +1.01725018e-07 5 5s_1/2 -2.00181182e+00 -2.00181447e+00 +1.32322944e-06 6 6s_1/2 -1.38809093e+00 -1.38996969e+00 +1.35348651e-03 7 7s_1/2 -9.63006111e-01 -1.02110261e+00 +6.03282793e-02 : : 163 163s_1/2 +1.88587904e+08 -1.88195371e-03 +1.00000000e+00 164 164s_1/2 +3.97254626e+08 -1.85907266e-03 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -1.25208597e+01 -1.25208597e+01 +2.03960993e-10 2 3p_1/2 -5.56297036e+00 -5.56297036e+00 +1.63584561e-10 3 4p_1/2 -3.12838807e+00 -3.12838807e+00 +1.33697993e-10 4 5p_1/2 -2.00181260e+00 -2.00181447e+00 +9.32338742e-07 5 6p_1/2 -1.38840009e+00 -1.38996969e+00 +1.13050708e-03 6 7p_1/2 -9.68469718e-01 -1.02110261e+00 +5.43464540e-02 7 8p_1/2 -4.92893035e-01 -7.81722173e-01 +5.85987459e-01 : : 162 163p_1/2 +1.58985524e+08 -1.88195371e-03 +1.00000000e+00 163 164p_1/2 +3.33198300e+08 -1.85907266e-03 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -1.25041630e+01 -1.25041630e+01 +1.13606369e-12 2 3p_3/2 -5.55802266e+00 -5.55802266e+00 -5.70010706e-13 3 4p_3/2 -3.12630099e+00 -3.12630099e+00 +1.13984708e-11 4 5p_3/2 -2.00074413e+00 -2.00074602e+00 +9.43666474e-07 5 6p_3/2 -1.38777152e+00 -1.38935143e+00 +1.13845178e-03 6 7p_3/2 -9.67913596e-01 -1.02071331e+00 +5.45500249e-02 7 8p_3/2 -4.92168483e-01 -7.81461386e-01 +5.87792417e-01 : : 162 163p_3/2 +1.35826900e+08 -1.88192290e-03 +1.00000000e+00 163 164p_3/2 +2.58670410e+08 -1.85904241e-03 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -4.5929087e+01; self-cons'cy = 4.3102e-02 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.0028550e+01; self-cons'cy = 1.1053e-01 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -9.7217815e+00; self-cons'cy = 1.2584e-01 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -9.7080316e+00; self-cons'cy = 1.2588e-01 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -4.6106746e+01; self-cons'cy = 1.9303e-03 [3.0630e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.0090472e+01; self-cons'cy = 3.0778e-03 [3.0630e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -9.7943531e+00; self-cons'cy = 3.7185e-03 [1.8632e-01 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -9.7804547e+00; self-cons'cy = 3.7162e-03 [2.0022e-01 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -4.6098649e+01; self-cons'cy = 8.7811e-05 [1.0016e-02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.0087786e+01; self-cons'cy = 1.3311e-04 [1.0016e-02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -9.7911807e+00; self-cons'cy = 1.6198e-04 [6.7172e-03 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -9.7772892e+00; self-cons'cy = 1.6185e-04 [7.1369e-03 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -4.6098687e+01; self-cons'cy = 4.1217e-07 [4.5133e-05 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.0087798e+01; self-cons'cy = 6.1936e-07 [4.5133e-05 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -9.7911955e+00; self-cons'cy = 7.5620e-07 [3.0308e-05 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -9.7773040e+00; self-cons'cy = 7.5561e-07 [3.2216e-05 for sym-block kappa = -2] Iteration 5 for symmetries ... 1s_1/2:: en [a.u.] = -4.6098687e+01; self-cons'cy = 1.1616e-09 [1.2125e-07 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.0087798e+01; self-cons'cy = 1.6222e-09 [1.2125e-07 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -9.7911955e+00; self-cons'cy = 1.9726e-09 [8.0663e-08 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -9.7773040e+00; self-cons'cy = 1.9707e-09 [8.5562e-08 for sym-block kappa = -2] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 10.1 a.u.; outermost orbital reaches 2.52 a.u., largest extent/box = 0.251 (2s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 4 x 4 for the symmetry 1^- ...> Compute CI matrix of dimension 2 x 2 for the symmetry 0^- ...> Compute CI matrix of dimension 2 x 2 for the symmetry 2^- ... ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 0 - -6.039162013133e+01 -1.643339687767e+03 -1.643339687767e+03 0.000000000e+00 0.000000000e+00 2 1 - -6.038770195054e+01 -1.643233068637e+03 -1.643233068637e+03 1.066191300e-01 1.066191300e-01 3 2 - -6.037955743247e+01 -1.643011445012e+03 -1.643011445012e+03 2.216236250e-01 3.282427551e-01 4 1 - -6.008966895501e+01 -1.635123177749e+03 -1.635123177749e+03 7.888267263e+00 8.216510018e+00 5 0 - -2.370811946202e+01 -6.451307904892e+02 -6.451307904892e+02 9.899923873e+02 9.982088973e+02 6 1 - -2.370307118206e+01 -6.449934197945e+02 -6.449934197945e+02 1.373706947e-01 9.983462680e+02 7 2 - -2.369269301854e+01 -6.447110155809e+02 -6.447110155809e+02 2.824042136e-01 9.986286722e+02 8 1 - -2.312605094276e+01 -6.292918993217e+02 -6.292918993217e+02 1.541911626e+01 1.014047788e+03 (Re-) Define the standard grid with 1134 grid points. >>> include Configuration: 1s_1/2^2 >>> include Configuration: 1s_1/2^1 2s_1/2^1 >>> include Configuration: 2p_1/2^0 2p_3/2^2 >>> include Configuration: 2p_1/2^1 2p_3/2^1 >>> include Configuration: 2p_1/2^2 2p_3/2^0 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -5.00667217e+01 -5.00667420e+01 +4.04942133e-07 2 2s_1/2 -1.25208571e+01 -1.25208597e+01 +2.03353919e-07 3 3s_1/2 -5.56296960e+00 -5.56297036e+00 +1.35653525e-07 4 4s_1/2 -3.12838775e+00 -3.12838807e+00 +1.01725018e-07 5 5s_1/2 -2.00181182e+00 -2.00181447e+00 +1.32322944e-06 6 6s_1/2 -1.38809093e+00 -1.38996969e+00 +1.35348651e-03 7 7s_1/2 -9.63006111e-01 -1.02110261e+00 +6.03282793e-02 : : 163 163s_1/2 +1.88587904e+08 -1.88195371e-03 +1.00000000e+00 164 164s_1/2 +3.97254626e+08 -1.85907266e-03 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -1.25208597e+01 -1.25208597e+01 +2.03960993e-10 2 3p_1/2 -5.56297036e+00 -5.56297036e+00 +1.63584561e-10 3 4p_1/2 -3.12838807e+00 -3.12838807e+00 +1.33697993e-10 4 5p_1/2 -2.00181260e+00 -2.00181447e+00 +9.32338742e-07 5 6p_1/2 -1.38840009e+00 -1.38996969e+00 +1.13050708e-03 6 7p_1/2 -9.68469718e-01 -1.02110261e+00 +5.43464540e-02 7 8p_1/2 -4.92893035e-01 -7.81722173e-01 +5.85987459e-01 : : 162 163p_1/2 +1.58985524e+08 -1.88195371e-03 +1.00000000e+00 163 164p_1/2 +3.33198300e+08 -1.85907266e-03 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -1.25041630e+01 -1.25041630e+01 +1.13606369e-12 2 3p_3/2 -5.55802266e+00 -5.55802266e+00 -5.70010706e-13 3 4p_3/2 -3.12630099e+00 -3.12630099e+00 +1.13984708e-11 4 5p_3/2 -2.00074413e+00 -2.00074602e+00 +9.43666474e-07 5 6p_3/2 -1.38777152e+00 -1.38935143e+00 +1.13845178e-03 6 7p_3/2 -9.67913596e-01 -1.02071331e+00 +5.45500249e-02 7 8p_3/2 -4.92168483e-01 -7.81461386e-01 +5.87792417e-01 : : 162 163p_3/2 +1.35826900e+08 -1.88192290e-03 +1.00000000e+00 163 164p_3/2 +2.58670410e+08 -1.85904241e-03 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -4.6567872e+01; self-cons'cy = 3.6207e-02 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.0126825e+01; self-cons'cy = 1.0571e-01 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -9.8709048e+00; self-cons'cy = 1.1835e-01 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -9.8564636e+00; self-cons'cy = 1.1841e-01 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -4.6742073e+01; self-cons'cy = 1.8669e-03 [1.7732e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.0191658e+01; self-cons'cy = 3.1908e-03 [1.7732e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -9.9478547e+00; self-cons'cy = 3.8827e-03 [1.2179e-01 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -9.9332596e+00; self-cons'cy = 3.8806e-03 [1.2773e-01 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -4.6731970e+01; self-cons'cy = 1.0809e-04 [8.2681e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.0187966e+01; self-cons'cy = 1.8119e-04 [8.2681e-03 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -9.9434470e+00; self-cons'cy = 2.2159e-04 [5.9752e-03 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -9.9288610e+00; self-cons'cy = 2.2146e-04 [6.2350e-03 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -4.6732021e+01; self-cons'cy = 5.4016e-07 [4.3794e-05 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.0187985e+01; self-cons'cy = 9.3002e-07 [4.3794e-05 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -9.9434696e+00; self-cons'cy = 1.1371e-06 [3.1504e-05 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -9.9288835e+00; self-cons'cy = 1.1365e-06 [3.2886e-05 for sym-block kappa = -2] Iteration 5 for symmetries ... 1s_1/2:: en [a.u.] = -4.6732021e+01; self-cons'cy = 1.5514e-10 [2.1934e-08 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.0187985e+01; self-cons'cy = 1.2500e-10 [2.1934e-08 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -9.9434696e+00; self-cons'cy = 1.3581e-10 [1.3213e-08 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -9.9288835e+00; self-cons'cy = 1.3373e-10 [1.3784e-08 for sym-block kappa = -2] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 10.1 a.u.; outermost orbital reaches 2.50 a.u., largest extent/box = 0.249 (2s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 4 x 4 for the symmetry 0^+ ...> Compute CI matrix of dimension 2 x 2 for the symmetry 1^+ ...> Compute CI matrix of dimension 2 x 2 for the symmetry 2^+ ... ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 0 + -9.391599785650e+01 -2.555584471127e+03 -2.555584471127e+03 0.000000000e+00 0.000000000e+00 2 1 + -6.074510847104e+01 -1.652958595432e+03 -1.652958595432e+03 9.026258757e+02 9.026258757e+02 3 0 + -6.030614413745e+01 -1.641013767502e+03 -1.641013767502e+03 1.194482793e+01 9.145707036e+02 4 0 + -2.341090514509e+01 -6.370431769806e+02 -6.370431769806e+02 1.003970591e+03 1.918541294e+03 5 1 + -2.340548319259e+01 -6.368956381382e+02 -6.368956381382e+02 1.475388424e-01 1.918688833e+03 6 2 + -2.339569340323e+01 -6.366292444009e+02 -6.366292444009e+02 2.663937373e-01 1.918955227e+03 7 2 + -2.320169366384e+01 -6.313502426045e+02 -6.313502426045e+02 5.279001796e+00 1.924234229e+03 8 0 + -2.290061230075e+01 -6.231574014102e+02 -6.231574014102e+02 8.192841194e+00 1.932427070e+03 (Re-) Define a new standard subshell list. PhotoEmission.computeLines(): The computation of the transition amplitudes and properties starts now ... -------------------------------------------------------------------------------------------------------------- Compute radiative E1 matrix of dimension 8 x 8 in the initial- and final-state bases for the transition [2-1] ... done. Compute radiative E1 matrix of dimension 8 x 8 in the initial- and final-state bases for the transition [2-1] ... done. Compute radiative E1 matrix of dimension 8 x 8 in the initial- and final-state bases for the transition [4-1] ... done. Compute radiative E1 matrix of dimension 8 x 8 in the initial- and final-state bases for the transition [4-1] ... done. Compute radiative E1 matrix of dimension 8 x 8 in the initial- and final-state bases for the transition [6-1] ... done. Compute radiative E1 matrix of dimension 8 x 8 in the initial- and final-state bases for the transition [6-1] ... done. Compute radiative E1 matrix of dimension 8 x 8 in the initial- and final-state bases for the transition [8-1] ... done. Compute radiative E1 matrix of dimension 8 x 8 in the initial- and final-state bases for the transition [8-1] ... done. Einstein coefficients, transition rates and oscillator strengths: ----------------------------------------------------------------------------------------------------------------------------------------------------------------- i-level-f i--J^P--f Energy Multipole Gauge A--Einstein--B gf Decay widths Line strength [eV] [1/s] [1/s] [eV] [a.u.] ----------------------------------------------------------------------------------------------------------------------------------------------------------------- 2 -- 1 1 - --> 0 + 9.123514e+02 E1 Coulomb 3.582826e+09 5.839964e-05 2.975864e-04 2.358259e-06 3.524146e-09 2 -- 1 1 - --> 0 + 9.123514e+02 E1 Babushkin 3.695127e+09 6.023013e-05 3.069141e-04 2.432177e-06 3.634608e-09 4 -- 1 1 - --> 0 + 9.204613e+02 E1 Coulomb 9.864199e+12 1.565727e-01 8.049380e-01 6.492733e-03 9.448434e-06 4 -- 1 1 - --> 0 + 9.204613e+02 E1 Babushkin 1.021811e+13 1.621903e-01 8.338182e-01 6.725684e-03 9.787432e-06 6 -- 1 1 - --> 0 + 1.910591e+03 E1 Coulomb 3.354675e+06 5.954127e-09 6.353699e-08 2.208087e-09 3.593038e-13 6 -- 1 1 - --> 0 + 1.910591e+03 E1 Babushkin 1.938812e+07 3.441148e-08 3.672078e-07 1.276149e-08 2.076573e-12 8 -- 1 1 - --> 0 + 1.926293e+03 E1 Coulomb 1.459387e+10 2.527403e-05 2.719178e-04 9.605857e-06 1.525170e-09 8 -- 1 1 - --> 0 + 1.926293e+03 E1 Babushkin 1.034991e+11 1.792424e-04 1.928430e-03 6.812437e-05 1.081645e-08 ----------------------------------------------------------------------------------------------------------------------------------------------------------------- Quality indicators: Cowan cancellation factor per gauge, and the Babushkin/Coulomb rate ratio ---------------------------------------------------------------------------------------------------------------------------------- i-level-f i--J^P--f Energy Multipole CF Coulomb CF Babushkin B/C ratio Verdict [eV] ---------------------------------------------------------------------------------------------------------------------------------- 2 -- 1 1 - --> 0 + 9.1235e+02 E1 0.0204 0.0206 1.0313 CF critical 4 -- 1 1 - --> 0 + 9.2046e+02 E1 0.9997 0.9996 1.0359 ok 6 -- 1 1 - --> 0 + 1.9106e+03 E1 0.0167 0.0151 5.7794 CF critical 8 -- 1 1 - --> 0 + 1.9263e+03 E1 1.0000 1.0000 7.0920 gauges x2+ ---------------------------------------------------------------------------------------------------------------------------------- PhotoEmission lifetimes (as derived from these computations): --------------------------------------------------------------------------------------------------------- Level J^P Level energy Used Gauge Lifetime Decay widths [eV] [a.u.] [sec] [eV] --------------------------------------------------------------------------------------------------------- 2 1 - -1.643233e+03 Coulomb 1.153876e+07 2.791093e-10 2.358259e-06 Babushkin 1.118808e+07 2.706267e-10 2.432177e-06 4 1 - -1.635123e+03 Coulomb 4.191052e+03 1.013767e-13 6.492733e-03 Babushkin 4.045891e+03 9.786542e-14 6.725684e-03 6 1 - -6.449934e+02 Coulomb 1.232351e+10 2.980915e-07 2.208087e-09 Babushkin 2.132304e+09 5.157798e-08 1.276149e-08 8 1 - -6.292919e+02 Coulomb 2.832791e+06 6.852193e-11 9.605857e-06 Babushkin 3.994369e+05 9.661915e-12 6.812437e-05 --------------------------------------------------------------------------------------------------------- TwoElectronOnePhoton: the same Be-like Ne rate by explicit second-order perturbation theory and by CI mixing with a biorthogonal transformation; the two must agree to leading order in the mixing. Coulomb gauge only. No approved data is used. testModule_TwoElectronOnePhoton():: [OK] Test the module ResonantImpactIonization ... ResonantImpactIonization: the strength formulas by their exact scaling laws -- linearity in the capture rate, the statistical-weight ratio, 1/k^2 -- and the bound that neither route may exceed the formation strength. No cascade and no literature value. testModule_ResonantImpactIonization():: [OK] Test the module ElectronCapture ... ElectronCapture: detailed balance against AutoIonization for the reversed pair, P_cap/P_A = (2J_d+1)/(2(2J_0+1)), on 5 pairs; and the alignment parameters exist only for even k <= 2J_d. No approved data is used. testModule_ElectronCapture():: [OK] Test the module Cascade for the StepwiseDecayScheme ... Cascade computation Cascade after neon 1s --> 3p excitation for a stepwise decay scheme, in JenaAtomicCalculator.Basics.AverageSCA() approach as well as for Z = 10.0 and initial configurations: 1s^1 2s^2 2p^6 3p^1 , ... in addition, the following parameters/settings are defined: > cascade scheme: Stepwise decay (scheme) of an atomic cascade with: processes: JenaAtomicCalculator.Basics.AbstractProcess[Auger(), Radiative()] maxElectronLoss: 1 chargeStateShifts: Dict{Int64, Float64}() NoShakeDisplacements: 0 decayShells: Shell[1s, 2s, 2p, 3p] shakeFromShells: Shell[] shakeToShells: Shell[] > nuclearModel: Fermi nuclear model for Z = 10.0 with mass = 20.5, radius R = 2.8580081360657426 fm and nuclear spin I = 0, dipole moment mu = 0.0, quadrupole moment Q = 0.0 and octupole moment Omega = 0.0. > grid: Radial grid: rnt = 2.0e-5, h = 0.05, hp = 0.015, NoPoints = 896, ntL = 141, ntS = 143, orderL = 7, orderS = 8, nsL = 134, nsS = 135, ... r: [1.7803442979210846e-7, 9.041945439686914e-7, 2.0785160238497323e-6] ... [9.473332164122244, 9.490413563951174, 9.500976115571474] wr: [4.529737957260826e-7, 9.784858938968317e-7, 1.3357458585116235e-6] ... [0.019429440293798585, 0.014232822158981969, 0.006588848666558417] tS: [0.0, 0.0, 0.0] ... [9.503565761874208, 9.503565761874208, 9.503565761874208] > asfSettings: generateScf: true eeInteraction: CoulombInteraction() scField: JenaAtomicCalculator.Basics.DFSField(1.0) startScfFrom: StartFromHydrogenic() scfRoute: JenaAtomicCalculator.Basics.AutomaticRoute() accuracyScf: 1.0e-6 shellSequenceScf: Subshell[] frozenSubshells: Subshell[] gridAccuracy: 0.001 gridStopper: true eeInteractionCI: CoulombInteraction() qedModel : NoneQed() jjLS: false levelSelectionCI: Inactive LevelSelection. (Re-) Define the standard grid with 896 grid points. >>> Grid check: these subshells are carried at one of the two hydrogenic charges but not the >>> other, so the box is near its limit for them: 3p_1/2 (bare 5.9e-13, screened 5.3e-02) 3p_3/2 (bare 1.5e-13, screened 5.3e-02) >>> The present box is r_max = 9.5 a.u.; about 29.5 a.u. would suit them comfortably. >>> Sign changed for orbital 3p_3/2 >>> Sign changed for orbital 3p_1/2 >>> Sign changed for orbital 2s_1/2 >>> BOX TOO SMALL: these converged orbitals still carry density where the box ends, so they are >>> cut off rather than decayed: 3p_1/2 reaches 9.45 a.u. of a 9.5 a.u. box (extent/box = 0.995) 3p_3/2 reaches 9.45 a.u. of a 9.5 a.u. box (extent/box = 0.995) >>> Use Basics.recommendedGrid(configs, nm) to have the box matched, or Radial.Grid(grid; rbox=..) * Configurations and levels for all given initial multiplets of the cascade, relative to the lowest: Configuration: 1s^1 2s^2 2p^6 3p^1 -------------------------------------------- Level J Parity Energy [eV] -------------------------------------------- 1 0 - 0.000000000000000e+00 2 1 - 9.463504345176563e-04 3 2 - 2.904445568382384e-03 4 1 - 8.865195926886753e-02 -------------------------------------------- Generated configurations for decay configurations and with 10 electrons: ------------------------------------------------------------------------------------- (1) 1s^2 2s^1 2p^6 3p^1 (2) 1s^2 2s^2 2p^5 3p^1 (3) 1s^2 2s^2 2p^6 3p^0 (4) 1s^1 2s^2 2p^6 3p^1 ------------------------------------------------------------------------------------- Generated configurations for decay configurations and with 9 electrons: ------------------------------------------------------------------------------------- (1) 1s^2 2s^0 2p^6 3p^1 (2) 1s^2 2s^1 2p^5 3p^1 (3) 1s^2 2s^1 2p^6 3p^0 (4) 1s^2 2s^2 2p^4 3p^1 (5) 1s^2 2s^2 2p^5 3p^0 ------------------------------------------------------------------------------------- * Generate blocks for the decay cascade: * Cascade approach: JenaAtomicCalculator.Basics.AverageSCA() (1) level representation ..... single CSF; no configuration mixing (2) configurations per block . one (3) bound orbitals ........... one set for the whole cascade, from the initial ion (4) continuum orbitals ....... one set per cascade step, at the step's mean energy (5) continuum potential ...... local (DFS); no exchange with the bound electrons (6) e-e interaction in H ..... Coulomb only (DiagonalCoulomb); Breit cannot be selected here Multiplet computations for 1s^2 2s^1 2p^6 3p^1 with 10 electrons ... and 4 CSF done. Multiplet computations for 1s^2 2s^2 2p^5 3p^1 with 10 electrons ... and 10 CSF done. Multiplet computations for 1s^2 2s^2 2p^6 3p^0 with 10 electrons ... and 1 CSF done. Multiplet computations for 1s^2 2s^0 2p^6 3p^1 with 9 electrons ... and 2 CSF done. Multiplet computations for 1s^2 2s^1 2p^5 3p^1 with 9 electrons ... and 18 CSF done. Multiplet computations for 1s^2 2s^1 2p^6 3p^0 with 9 electrons ... and 1 CSF done. Multiplet computations for 1s^2 2s^2 2p^4 3p^1 with 9 electrons ... and 21 CSF done. Multiplet computations for 1s^2 2s^2 2p^5 3p^0 with 9 electrons ... and 2 CSF done. Multiplet computations for 1s^1 2s^2 2p^6 3p^1 with 10 electrons ... and 4 CSF done. * Configuration 'blocks' (multiplets): for the decay cascade ------------------------------------------------------------------------------------------------------------------------------------------------------ No. Configurations No. CSF Range of total energies [eV] ------------------------------------------------------------------------------------------------------------------------------------------------------ 1 [He] 2s^1 2p^6 3p^1 4 -3445.0 ... -3445.0 2 [Be] 2p^5 3p^1 10 -3476.0 ... -3475.0 3 [Ne] 3p^0 1 -3480.0 ... -3480.0 4 [He] 2s^0 2p^6 3p^1 2 -3384.0 ... -3384.0 5 [He] 2s^1 2p^5 3p^1 18 -3421.0 ... -3413.0 6 [He] 2s^1 2p^6 3p^0 1 -3443.0 ... -3443.0 7 [Be] 2p^4 3p^1 21 -3448.0 ... -3443.0 8 [Be] 2p^5 3p^0 2 -3474.0 ... -3474.0 9 [Core] 1s^1 2s^2 2p^6 3p^1 4 -2634.0 ... -2634.0 ------------------------------------------------------------------------------------------------------------------------------------------------------ * Steps that are defined for the current decay cascade due to the given approach: -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Step-No Process Initial: No CSF, configuration(s) Final: No CSF, configuration(s) Energies from ... to in [eV] -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 1 Radiative 4, [He] 2s^1 2p^6 3p^1 10, [Be] 2p^5 3p^1 30.0 ... 31.0 2 Radiative 4, [He] 2s^1 2p^6 3p^1 1, [Ne] 3p^0 35.0 ... 35.0 3 Auger 4, [He] 2s^1 2p^6 3p^1 21, [Be] 2p^4 3p^1 -2.0 ... 3.0 4 Auger 4, [He] 2s^1 2p^6 3p^1 2, [Be] 2p^5 3p^0 29.0 ... 29.0 5 Radiative 10, [Be] 2p^5 3p^1 1, [Ne] 3p^0 4.0 ... 5.0 6 Radiative 2, [He] 2s^0 2p^6 3p^1 18, [He] 2s^1 2p^5 3p^1 29.0 ... 37.0 7 Radiative 2, [He] 2s^0 2p^6 3p^1 1, [He] 2s^1 2p^6 3p^0 58.0 ... 58.0 8 Radiative 2, [He] 2s^0 2p^6 3p^1 21, [Be] 2p^4 3p^1 58.0 ... 64.0 9 Radiative 2, [He] 2s^0 2p^6 3p^1 2, [Be] 2p^5 3p^0 90.0 ... 90.0 10 Radiative 18, [He] 2s^1 2p^5 3p^1 1, [He] 2s^1 2p^6 3p^0 21.0 ... 30.0 11 Radiative 18, [He] 2s^1 2p^5 3p^1 21, [Be] 2p^4 3p^1 21.0 ... 35.0 12 Radiative 18, [He] 2s^1 2p^5 3p^1 2, [Be] 2p^5 3p^0 53.0 ... 61.0 13 Radiative 1, [He] 2s^1 2p^6 3p^0 21, [Be] 2p^4 3p^1 -0.0 ... 6.0 14 Radiative 1, [He] 2s^1 2p^6 3p^0 2, [Be] 2p^5 3p^0 31.0 ... 31.0 15 Radiative 21, [Be] 2p^4 3p^1 1, [He] 2s^1 2p^6 3p^0 -6.0 ... 0.0 16 Radiative 21, [Be] 2p^4 3p^1 2, [Be] 2p^5 3p^0 26.0 ... 31.0 17 Radiative 4, [Core] 1s^1 2s^2 2p^6 3p^1 4, [He] 2s^1 2p^6 3p^1 811.0 ... 811.0 18 Radiative 4, [Core] 1s^1 2s^2 2p^6 3p^1 10, [Be] 2p^5 3p^1 841.0 ... 842.0 19 Radiative 4, [Core] 1s^1 2s^2 2p^6 3p^1 1, [Ne] 3p^0 846.0 ... 846.0 20 Auger 4, [Core] 1s^1 2s^2 2p^6 3p^1 2, [He] 2s^0 2p^6 3p^1 750.0 ... 750.0 21 Auger 4, [Core] 1s^1 2s^2 2p^6 3p^1 18, [He] 2s^1 2p^5 3p^1 778.0 ... 787.0 22 Auger 4, [Core] 1s^1 2s^2 2p^6 3p^1 1, [He] 2s^1 2p^6 3p^0 808.0 ... 808.0 23 Auger 4, [Core] 1s^1 2s^2 2p^6 3p^1 21, [Be] 2p^4 3p^1 808.0 ... 814.0 24 Auger 4, [Core] 1s^1 2s^2 2p^6 3p^1 2, [Be] 2p^5 3p^0 840.0 ... 840.0 -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- * Here, modify the individual steps explicitly in the code, if needed, ...... and just do it !! A total of 24 steps are still defined in the cascade. 1) Perform Radiative amplitude computations for up to 40 decay lines (without selection rules): Step 1:: A total of 16 Radiative lines are calculated, giving now rise to a total of 16 Radiative decay lines. 2) Perform Radiative amplitude computations for up to 4 decay lines (without selection rules): Step 2:: A total of 2 Radiative lines are calculated, giving now rise to a total of 18 Radiative decay lines. 3) Perform Auger amplitude computations for up to 84 decay lines (without selection rules): >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.418, Zeff*r = 9.36 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 7.051 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.418, Zeff*r = 9.36 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 7.051 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> Radial potential with effective charge Zbar=1.0121e+00 (Delta-Zbar=1.1254e-02) at r=9.5010e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=1.4675e+00 at r=6.5992e+00 a.u. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.418, Zeff*r = 9.36 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 7.051 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.418, Zeff*r = 9.36 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 7.051 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> Radial potential with effective charge Zbar=1.0121e+00 (Delta-Zbar=1.1254e-02) at r=9.5010e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.2934e+00 at r=6.5992e+00 a.u. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.418, Zeff*r = 9.36 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 7.051 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.418, Zeff*r = 9.36 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 7.051 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> Radial potential with effective charge Zbar=1.0121e+00 (Delta-Zbar=1.1254e-02) at r=9.5010e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.7283e+00 at r=6.5992e+00 a.u. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.418, Zeff*r = 9.36 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 7.051 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.418, Zeff*r = 9.36 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 7.051 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> Radial potential with effective charge Zbar=1.0121e+00 (Delta-Zbar=1.1254e-02) at r=9.5010e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=5.9147e-01 at r=6.5992e+00 a.u. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.418, Zeff*r = 9.36 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 7.051 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.418, Zeff*r = 9.36 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 7.051 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> Radial potential with effective charge Zbar=1.0121e+00 (Delta-Zbar=1.1254e-02) at r=9.5010e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.1623e+00 at r=6.5992e+00 a.u. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.418, Zeff*r = 9.36 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 7.051 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.418, Zeff*r = 9.36 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 7.051 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> Radial potential with effective charge Zbar=1.0121e+00 (Delta-Zbar=1.1254e-02) at r=9.5010e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=1.1575e+00 at r=6.5992e+00 a.u. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.418, Zeff*r = 9.36 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 7.051 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.418, Zeff*r = 9.36 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 7.051 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> Radial potential with effective charge Zbar=1.0121e+00 (Delta-Zbar=1.1254e-02) at r=9.5010e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=7.2264e-01 at r=6.5992e+00 a.u. >> Generate continum orbitals in DFS potential for Subshell[101f_5/2, 101p_1/2, 101f_7/2, 101p_3/2, 101d_5/2, 101d_3/2, 101s_1/2] and for the energy 0.11849577417004867 Step 3:: A total of 72 Auger lines are calculated, giving now rise to a total of 72 Auger decay lines. 4) Perform Auger amplitude computations for up to 8 decay lines (without selection rules): >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.007, Zeff*r = 6.65 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 9.930 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.007, Zeff*r = 6.65 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 9.930 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> Radial potential with effective charge Zbar=1.0001e+00 (Delta-Zbar=4.8032e-05) at r=9.5010e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9999e-01 and phase phi=1.4553e+00 at r=6.5992e+00 a.u. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.007, Zeff*r = 6.65 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 9.930 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.007, Zeff*r = 6.65 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 9.930 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> Radial potential with effective charge Zbar=1.0001e+00 (Delta-Zbar=4.8032e-05) at r=9.5010e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=1.7079e+00 at r=6.5992e+00 a.u. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.007, Zeff*r = 6.65 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 9.930 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.007, Zeff*r = 6.65 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 9.930 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> Radial potential with effective charge Zbar=1.0001e+00 (Delta-Zbar=4.8032e-05) at r=9.5010e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=1.9835e+00 at r=6.5992e+00 a.u. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.007, Zeff*r = 6.65 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 9.930 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.007, Zeff*r = 6.65 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 9.930 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> Radial potential with effective charge Zbar=1.0001e+00 (Delta-Zbar=4.8032e-05) at r=9.5010e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9999e-01 and phase phi=2.6366e+00 at r=6.5992e+00 a.u. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.007, Zeff*r = 6.65 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 9.930 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.007, Zeff*r = 6.65 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 9.930 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> Radial potential with effective charge Zbar=1.0001e+00 (Delta-Zbar=4.8032e-05) at r=9.5010e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9999e-01 and phase phi=1.0658e+00 at r=6.5992e+00 a.u. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.007, Zeff*r = 6.65 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 9.930 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.007, Zeff*r = 6.65 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 9.930 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> Radial potential with effective charge Zbar=1.0001e+00 (Delta-Zbar=4.8032e-05) at r=9.5010e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=4.1276e-01 at r=6.5992e+00 a.u. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.007, Zeff*r = 6.65 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 9.930 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.007, Zeff*r = 6.65 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 9.930 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> Radial potential with effective charge Zbar=1.0001e+00 (Delta-Zbar=4.8032e-05) at r=9.5010e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=1.3714e-01 at r=6.5992e+00 a.u. >> Generate continum orbitals in DFS potential for Subshell[101f_5/2, 101p_1/2, 101f_7/2, 101p_3/2, 101d_5/2, 101d_3/2, 101s_1/2] and for the energy 1.0660014901764683 Step 4:: A total of 8 Auger lines are calculated, giving now rise to a total of 80 Auger decay lines. 5) Perform Radiative amplitude computations for up to 10 decay lines (without selection rules): Step 5:: A total of 0 Radiative lines are calculated, giving now rise to a total of 18 Radiative decay lines. 6) Perform Radiative amplitude computations for up to 36 decay lines (without selection rules): Step 6:: A total of 10 Radiative lines are calculated, giving now rise to a total of 28 Radiative decay lines. 7) Perform Radiative amplitude computations for up to 2 decay lines (without selection rules): Step 7:: A total of 2 Radiative lines are calculated, giving now rise to a total of 30 Radiative decay lines. 8) Perform Radiative amplitude computations for up to 42 decay lines (without selection rules): Step 8:: A total of 0 Radiative lines are calculated, giving now rise to a total of 30 Radiative decay lines. 9) Perform Radiative amplitude computations for up to 4 decay lines (without selection rules): Step 9:: A total of 0 Radiative lines are calculated, giving now rise to a total of 30 Radiative decay lines. 10) Perform Radiative amplitude computations for up to 18 decay lines (without selection rules): Step 10:: A total of 0 Radiative lines are calculated, giving now rise to a total of 30 Radiative decay lines. 11) Perform Radiative amplitude computations for up to 378 decay lines (without selection rules): Step 11:: A total of 109 Radiative lines are calculated, giving now rise to a total of 139 Radiative decay lines. 12) Perform Radiative amplitude computations for up to 36 decay lines (without selection rules): Step 12:: A total of 16 Radiative lines are calculated, giving now rise to a total of 155 Radiative decay lines. 13) Perform Radiative amplitude computations for up to 21 decay lines (without selection rules): Step 13:: A total of 0 Radiative lines are calculated, giving now rise to a total of 155 Radiative decay lines. 14) Perform Radiative amplitude computations for up to 2 decay lines (without selection rules): Step 14:: A total of 2 Radiative lines are calculated, giving now rise to a total of 157 Radiative decay lines. 15) Perform Radiative amplitude computations for up to 21 decay lines (without selection rules): Step 15:: A total of 0 Radiative lines are calculated, giving now rise to a total of 157 Radiative decay lines. 16) Perform Radiative amplitude computations for up to 42 decay lines (without selection rules): Step 16:: A total of 0 Radiative lines are calculated, giving now rise to a total of 157 Radiative decay lines. 17) Perform Radiative amplitude computations for up to 16 decay lines (without selection rules): Step 17:: A total of 0 Radiative lines are calculated, giving now rise to a total of 157 Radiative decay lines. 18) Perform Radiative amplitude computations for up to 40 decay lines (without selection rules): Step 18:: A total of 16 Radiative lines are calculated, giving now rise to a total of 173 Radiative decay lines. 19) Perform Radiative amplitude computations for up to 4 decay lines (without selection rules): Step 19:: A total of 2 Radiative lines are calculated, giving now rise to a total of 175 Radiative decay lines. 20) Perform Auger amplitude computations for up to 8 decay lines (without selection rules): >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.418, Zeff*r = 9.36 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 7.051 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.418, Zeff*r = 9.36 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 7.051 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> Radial potential with effective charge Zbar=1.0121e+00 (Delta-Zbar=1.1254e-02) at r=9.5010e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9968e-01 and phase phi=7.5389e-01 at r=6.5992e+00 a.u. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.418, Zeff*r = 9.36 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 7.051 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.418, Zeff*r = 9.36 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 7.051 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> Radial potential with effective charge Zbar=1.0121e+00 (Delta-Zbar=1.1254e-02) at r=9.5010e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9964e-01 and phase phi=8.0170e-01 at r=6.5992e+00 a.u. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.418, Zeff*r = 9.36 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 7.051 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.418, Zeff*r = 9.36 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 7.051 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> Radial potential with effective charge Zbar=1.0121e+00 (Delta-Zbar=1.1254e-02) at r=9.5010e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9964e-01 and phase phi=8.6772e-01 at r=6.5992e+00 a.u. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.418, Zeff*r = 9.36 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 7.051 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.418, Zeff*r = 9.36 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 7.051 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> Radial potential with effective charge Zbar=1.0121e+00 (Delta-Zbar=1.1254e-02) at r=9.5010e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9964e-01 and phase phi=1.0052e+00 at r=6.5992e+00 a.u. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.418, Zeff*r = 9.36 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 7.051 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.418, Zeff*r = 9.36 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 7.051 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> Radial potential with effective charge Zbar=1.0121e+00 (Delta-Zbar=1.1254e-02) at r=9.5010e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9964e-01 and phase phi=2.5760e+00 at r=6.5992e+00 a.u. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.418, Zeff*r = 9.36 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 7.051 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.418, Zeff*r = 9.36 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 7.051 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> Radial potential with effective charge Zbar=1.0121e+00 (Delta-Zbar=1.1254e-02) at r=9.5010e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9964e-01 and phase phi=2.4385e+00 at r=6.5992e+00 a.u. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.418, Zeff*r = 9.36 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 7.051 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> WARNING: the continuum normalization point lies close to the atom: r = 6.5992 a.u., Zeff = 1.418, Zeff*r = 9.36 against a required 10. >> Enlarge rbox until grid.r[NoPoints-200] exceeds 7.051 a.u. >> See the docstring of Continuum.checkNormalizationRadius for the measurement. >> Radial potential with effective charge Zbar=1.0121e+00 (Delta-Zbar=1.1254e-02) at r=9.5010e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9964e-01 and phase phi=2.3725e+00 at r=6.5992e+00 a.u. >> Generate continum orbitals in DFS potential for Subshell[101f_5/2, 101p_1/2, 101f_7/2, 101p_3/2, 101d_5/2, 101d_3/2, 101s_1/2] and for the energy 27.55926321687106 Step 20:: A total of 8 Auger lines are calculated, giving now rise to a total of 88 Auger decay lines. 21) Perform Auger amplitude computations for up to 72 decay lines (without selection rules): >> No new continum orbitals are generated for Subshell[101f_5/2, 101p_1/2, 101f_7/2, 101p_3/2, 101d_5/2, 101d_3/2, 101s_1/2] and for the energy 28.786500160344946 Step 21:: A total of 72 Auger lines are calculated, giving now rise to a total of 160 Auger decay lines. 22) Perform Auger amplitude computations for up to 4 decay lines (without selection rules): >> No new continum orbitals are generated for Subshell[101f_5/2, 101p_1/2, 101f_7/2, 101p_3/2, 101d_5/2, 101d_3/2, 101s_1/2] and for the energy 29.704857082487234 Step 22:: A total of 4 Auger lines are calculated, giving now rise to a total of 164 Auger decay lines. 23) Perform Auger amplitude computations for up to 84 decay lines (without selection rules): >> No new continum orbitals are generated for Subshell[101f_5/2, 101p_1/2, 101f_7/2, 101p_3/2, 101d_5/2, 101d_3/2, 101s_1/2] and for the energy 29.84288462087573 Step 23:: A total of 84 Auger lines are calculated, giving now rise to a total of 248 Auger decay lines. 24) Perform Auger amplitude computations for up to 8 decay lines (without selection rules): >> No new continum orbitals are generated for Subshell[101f_5/2, 101p_1/2, 101f_7/2, 101p_3/2, 101d_5/2, 101d_3/2, 101s_1/2] and for the energy 30.854155226778957 Step 24:: A total of 8 Auger lines are calculated, giving now rise to a total of 256 Auger decay lines. 2.303815 seconds (2.19 M allocations: 312.636 MiB, 2.38% gc time) * Write all results to disk; use: JLD2.save(''zzz-cascade-decay-computations-2026-09-11T05.jld'', results) using JLD2 results = JLD2.load(''zzz-cascade-decay-computations-2026-09-11T05.jld'') ... to load the results back from file. testModule_Cascade-StepwiseDecay():: [OK] Test the module Cascade for the PhotonIonizationScheme ... Cascade computation Ne^+ 2p photo-ionization at 80 eV for a photoionization scheme, in JenaAtomicCalculator.Basics.AverageSCA() approach as well as for Z = 10.0 and initial configurations: 1s^2 2s^2 2p^5 , ... in addition, the following parameters/settings are defined: > cascade scheme: Photoionization (scheme): multipoles: EmMultipole[E1] photonEnergies: [80.0] electronEnergies: Float64[] excitationFromShells: Shell[2p] excitationToShells: Shell[] initialLevelSelection: LevelSelection: indices = [1]; symmetries = LevelSymmetry[]. lValues: [0, 1, 2] electronEnergyShift: 0.0 minCrossSection: 0.0 > nuclearModel: Fermi nuclear model for Z = 10.0 with mass = 20.5, radius R = 2.8580081360657426 fm and nuclear spin I = 0, dipole moment mu = 0.0, quadrupole moment Q = 0.0 and octupole moment Omega = 0.0. > grid: Radial grid: rnt = 3.0e-6, h = 0.02, hp = 0.03, NoPoints = 1127, ntL = 174, ntS = 176, orderL = 7, orderS = 8, nsL = 167, nsS = 168, ... r: [9.732849472388376e-9, 4.9430828635103715e-8, 1.136290525922382e-7] ... [11.04001976893602, 11.071037924118968, 11.090218487103712] wr: [2.4763332428937737e-8, 5.349221455239762e-8, 7.302302925024485e-8] ... [0.035281967531149254, 0.02584541611577466, 0.011964706198735341] tS: [0.0, 0.0, 0.0] ... [11.094921032076115, 11.094921032076115, 11.094921032076115] > asfSettings: generateScf: true eeInteraction: CoulombInteraction() scField: JenaAtomicCalculator.Basics.DFSField(1.0) startScfFrom: StartFromHydrogenic() scfRoute: JenaAtomicCalculator.Basics.AutomaticRoute() accuracyScf: 1.0e-6 shellSequenceScf: Subshell[] frozenSubshells: Subshell[] gridAccuracy: 0.001 gridStopper: true eeInteractionCI: CoulombInteraction() qedModel : NoneQed() jjLS: false levelSelectionCI: Inactive LevelSelection. (Re-) Define the standard grid with 1127 grid points. >>> Sign changed for orbital 2s_1/2 * Configurations and levels for all given initial multiplets of the cascade, relative to the lowest: Configuration: 1s^2 2s^2 2p^5 -------------------------------------------- Level J Parity Energy [eV] -------------------------------------------- 1 3/2 - 0.000000000000000e+00 2 1/2 - 1.047334270597018e-01 -------------------------------------------- * Electron configuration(s) used: (initial part of the) photoionization Configuration(s) with 9 electrons: 1s^2 2s^2 2p^5 av. BE = -1945.0 [eV] (1) A total of 1 configuration have been defined for this (initial part of the) photoionization cascade, and selected configurations could be removed here: [currently not supported] * Electron configuration(s) used: (generated part of the) photoionization Configuration(s) with 8 electrons: 1s^2 2s^2 2p^4 av. BE = -1924.0 [eV] (1) A total of 1 configuration have been defined for this (generated part of the) photoionization cascade, and selected configurations could be removed here: [currently not supported] * Generate blocks for photoabsorption computations: In the cascade approach JenaAtomicCalculator.Basics.AverageSCA(), the following assumptions/simplifications are made: + orbitals are generated independently for each block for a Dirac-Fock-Slater potential; + all blocks (multiplets) are generated from single-CSF levels and without any configuration mixing even in the SC; + only E1 excitations are considered. Multiplet computations for 1s^2 2s^2 2p^5 with 9 electrons ... (Re-) Define the standard grid with 1127 grid points. >>> Sign changed for orbital 2s_1/2 and 2 CSF done. Multiplet computations for 1s^2 2s^2 2p^4 with 8 electrons ... (Re-) Define the standard grid with 1127 grid points. >>> Sign changed for orbital 2s_1/2 and 5 CSF done. * Configuration 'blocks' (multiplets): for the (initial part of the) photoabsorption cascade ------------------------------------------------------------------------------------------------------------------------------------------------------ No. Configurations No. CSF Range of total energies [eV] ------------------------------------------------------------------------------------------------------------------------------------------------------ 1 [Be] 2p^5 2 -3482.0 ... -3482.0 ------------------------------------------------------------------------------------------------------------------------------------------------------ * Configuration 'blocks' (multiplets): for the (photo-ionized part of the) photoabsorption cascade ------------------------------------------------------------------------------------------------------------------------------------------------------ No. Configurations No. CSF Range of total energies [eV] ------------------------------------------------------------------------------------------------------------------------------------------------------ 1 [Be] 2p^4 5 -3442.0 ... -3437.0 ------------------------------------------------------------------------------------------------------------------------------------------------------ >>> Photon energies must still be given in user-selected units: [80.0] * Steps that are defined for the current ionized cascade due to the given approach: -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Step-No Process Initial: No CSF, configuration(s) Final: No CSF, configuration(s) Energies from ... to in [eV] -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 1 Photo-Ioniza 2, [Be] 2p^5 5, [Be] 2p^4 -45.0 ... -39.0 -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- * Here, modify the individual steps explicitly in the code, if needed, ...... and just do it !! A total of 1 steps are still defined in the cascade. 1) Perform Photo-Ionization amplitude computations for up to 10 photoionization lines (without selection rules): >> Radial potential with effective charge Zbar=2.0000e+00 (Delta-Zbar=6.1346e-08) at r=1.1090e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9999e-01 and phase phi=9.7436e-01 at r=5.9916e+00 a.u. >> Radial potential with effective charge Zbar=2.0000e+00 (Delta-Zbar=6.1346e-08) at r=1.1090e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9999e-01 and phase phi=1.7014e+00 at r=5.9916e+00 a.u. >> Radial potential with effective charge Zbar=2.0000e+00 (Delta-Zbar=6.1346e-08) at r=1.1090e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.6587e+00 at r=5.9916e+00 a.u. >> Radial potential with effective charge Zbar=2.0000e+00 (Delta-Zbar=6.0067e-08) at r=1.1090e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9999e-01 and phase phi=2.6802e+00 at r=5.9916e+00 a.u. >> Radial potential with effective charge Zbar=2.0000e+00 (Delta-Zbar=6.0067e-08) at r=1.1090e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9999e-01 and phase phi=1.7270e+00 at r=5.9916e+00 a.u. >> Radial potential with effective charge Zbar=2.0000e+00 (Delta-Zbar=6.0067e-08) at r=1.1090e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9999e-01 and phase phi=9.9136e-01 at r=5.9916e+00 a.u. >> Radial potential with effective charge Zbar=2.0000e+00 (Delta-Zbar=6.1346e-08) at r=1.1090e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9999e-01 and phase phi=2.7104e+00 at r=5.9916e+00 a.u. >> Radial potential with effective charge Zbar=2.0000e+00 (Delta-Zbar=6.1346e-08) at r=1.1090e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=1.7566e+00 at r=5.9916e+00 a.u. >> Radial potential with effective charge Zbar=2.0000e+00 (Delta-Zbar=6.1346e-08) at r=1.1090e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=1.0111e+00 at r=5.9916e+00 a.u. >> Radial potential with effective charge Zbar=2.0000e+00 (Delta-Zbar=6.2574e-08) at r=1.1090e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=1.0215e+00 at r=5.9916e+00 a.u. >> Radial potential with effective charge Zbar=2.0000e+00 (Delta-Zbar=6.2574e-08) at r=1.1090e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9999e-01 and phase phi=1.7716e+00 at r=5.9916e+00 a.u. >> Radial potential with effective charge Zbar=2.0000e+00 (Delta-Zbar=6.2574e-08) at r=1.1090e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.7284e+00 at r=5.9916e+00 a.u. >> Radial potential with effective charge Zbar=2.0000e+00 (Delta-Zbar=6.0067e-08) at r=1.1090e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=1.0620e+00 at r=5.9916e+00 a.u. >> Radial potential with effective charge Zbar=2.0000e+00 (Delta-Zbar=6.0067e-08) at r=1.1090e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=1.8178e+00 at r=5.9916e+00 a.u. >> Radial potential with effective charge Zbar=2.0000e+00 (Delta-Zbar=6.0067e-08) at r=1.1090e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9999e-01 and phase phi=2.8022e+00 at r=5.9916e+00 a.u. Step 1:: A total of 5 Photo-Ionization lines are calculated, giving now rise to a total of 5 Photo-Ionization photoionization lines. testModule_Cascade-PhotonIonization():: [OK] Test the module Cascade for the PhotoExcitationScheme ... Cascade computation Ne^+ 2s,2p -> 3s,3p photo-excitation for a photo-excitation scheme, in JenaAtomicCalculator.Basics.AverageSCA() approach as well as for Z = 10.0 and initial configurations: 1s^2 2s^2 2p^5 , ... in addition, the following parameters/settings are defined: > cascade scheme: Photon-excitation (scheme): multipoles: EmMultipole[E1] minPhotonEnergy: 1.0 maxPhotonEnergy: 200.0 NoExcitations : 1 excitationFromShells: Shell[2s, 2p] excitationToShells: Shell[3s, 3p] initialLevelSelection: Inactive LevelSelection. lValues: [0, 1] electronEnergyShift: 0.0 minCrossSection: 0.0 > nuclearModel: Fermi nuclear model for Z = 10.0 with mass = 20.5, radius R = 2.8580081360657426 fm and nuclear spin I = 0, dipole moment mu = 0.0, quadrupole moment Q = 0.0 and octupole moment Omega = 0.0. > grid: Radial grid: rnt = 3.0e-6, h = 0.02, hp = 0.03, NoPoints = 1127, ntL = 174, ntS = 176, orderL = 7, orderS = 8, nsL = 167, nsS = 168, ... r: [9.732849472388376e-9, 4.9430828635103715e-8, 1.136290525922382e-7] ... [11.04001976893602, 11.071037924118968, 11.090218487103712] wr: [2.4763332428937737e-8, 5.349221455239762e-8, 7.302302925024485e-8] ... [0.035281967531149254, 0.02584541611577466, 0.011964706198735341] tS: [0.0, 0.0, 0.0] ... [11.094921032076115, 11.094921032076115, 11.094921032076115] > asfSettings: generateScf: true eeInteraction: CoulombInteraction() scField: JenaAtomicCalculator.Basics.DFSField(1.0) startScfFrom: StartFromHydrogenic() scfRoute: JenaAtomicCalculator.Basics.AutomaticRoute() accuracyScf: 1.0e-6 shellSequenceScf: Subshell[] frozenSubshells: Subshell[] gridAccuracy: 0.001 gridStopper: true eeInteractionCI: CoulombInteraction() qedModel : NoneQed() jjLS: false levelSelectionCI: Inactive LevelSelection. (Re-) Define the standard grid with 1127 grid points. >>> Sign changed for orbital 2s_1/2 * Configurations and levels for all given initial multiplets of the cascade, relative to the lowest: Configuration: 1s^2 2s^2 2p^5 -------------------------------------------- Level J Parity Energy [eV] -------------------------------------------- 1 3/2 - 0.000000000000000e+00 2 1/2 - 1.047334270597018e-01 -------------------------------------------- >>> initial configuration(s) have energies from -71.49213195425465 to -71.49213195425465 [a.u.]. * Electron configuration(s) used: (initial part of the) photo-excited Configuration(s) with 9 electrons: 1s^2 2s^2 2p^5 av. BE = -1945.0 [eV] (1) A total of 1 configuration have been defined for this (initial part of the) photo-excited cascade, and selected configurations could be removed here: [currently not supported] * Electron configuration(s) used: (generated part of the) photo-excited Configuration(s) with 9 electrons: 1s^2 2s^1 2p^5 3p^1 av. BE = -1896.0 [eV] (1) 1s^2 2s^2 2p^4 3s^1 av. BE = -1923.0 [eV] (2) A total of 2 configuration have been defined for this (generated part of the) photo-excited cascade, and selected configurations could be removed here: [currently not supported] * Generate blocks for excitation computations: * Cascade approach: JenaAtomicCalculator.Basics.AverageSCA() (1) level representation ..... single CSF; no configuration mixing (2) configurations per block . one (3) bound orbitals ........... one set for the whole cascade, from the initial ion (4) continuum orbitals ....... one set per cascade step, at the step's mean energy (5) continuum potential ...... local (DFS); no exchange with the bound electrons (6) e-e interaction in H ..... Coulomb only (DiagonalCoulomb); Breit cannot be selected here (Re-) Define the standard grid with 1127 grid points. >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^1 2p_3/2^4 >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^2 2p_3/2^3 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -5.00667217e+01 -5.00667420e+01 +4.04941993e-07 2 2s_1/2 -1.25208571e+01 -1.25208597e+01 +2.03357342e-07 3 3s_1/2 -5.56296960e+00 -5.56297036e+00 +1.35653657e-07 4 4s_1/2 -3.12838775e+00 -3.12838807e+00 +1.01757731e-07 5 5s_1/2 -2.00181418e+00 -2.00181447e+00 +1.47423902e-07 6 6s_1/2 -1.38968521e+00 -1.38996969e+00 +2.04710041e-04 7 7s_1/2 -1.00085073e+00 -1.02110261e+00 +2.02346699e-02 : : 162 162s_1/2 +9.78919205e+08 -1.90525980e-03 +1.00000000e+00 163 163s_1/2 +1.80751018e+09 -1.88195371e-03 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -1.25208597e+01 -1.25208597e+01 +2.03527859e-10 2 3p_1/2 -5.56297036e+00 -5.56297036e+00 +1.62888128e-10 3 4p_1/2 -3.12838807e+00 -3.12838807e+00 +1.37038327e-10 4 5p_1/2 -2.00181437e+00 -2.00181447e+00 +4.87808744e-08 5 6p_1/2 -1.38973660e+00 -1.38996969e+00 +1.67719122e-04 6 7p_1/2 -1.00301606e+00 -1.02110261e+00 +1.80321698e-02 7 8p_1/2 -6.27670774e-01 -7.81722173e-01 +2.45433441e-01 : : 161 162p_1/2 +8.35463082e+08 -1.90525980e-03 +1.00000000e+00 162 163p_1/2 +1.51259791e+09 -1.88195371e-03 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -1.25041630e+01 -1.25041630e+01 +5.62988673e-13 2 3p_3/2 -5.55802266e+00 -5.55802266e+00 -2.32318914e-12 3 4p_3/2 -3.12630099e+00 -3.12630099e+00 -3.60052638e-12 4 5p_3/2 -2.00074592e+00 -2.00074602e+00 +4.95016242e-08 5 6p_3/2 -1.38911650e+00 -1.38935143e+00 +1.69122868e-04 6 7p_3/2 -1.00255403e+00 -1.02071331e+00 +1.81130104e-02 7 8p_3/2 -6.27104954e-01 -7.81461386e-01 +2.46141306e-01 : : 161 162p_3/2 +7.75971902e+08 -1.90522841e-03 +1.00000000e+00 162 163p_3/2 +1.27733790e+09 -1.88192290e-03 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -2.5363003e+01; self-cons'cy = 3.2751e-01 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -7.2589343e-01; self-cons'cy = 8.9040e-01 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.6995595e-01; self-cons'cy = 9.7322e-01 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.6977089e-01; self-cons'cy = 9.7321e-01 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -3.7253474e+01; self-cons'cy = 1.8989e-01 [1.3337e+00 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -5.4786600e+00; self-cons'cy = 7.6601e-01 [1.3337e+00 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -4.8931132e+00; self-cons'cy = 9.3286e-01 [5.6839e+00 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -4.8840363e+00; self-cons'cy = 9.3281e-01 [5.7274e+00 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -3.2371489e+01; self-cons'cy = 7.0118e-02 [2.5193e+00 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -2.9740669e+00; self-cons'cy = 2.9631e-01 [2.5193e+00 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -2.1410834e+00; self-cons'cy = 3.9124e-01 [1.1298e+00 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -2.1358083e+00; self-cons'cy = 3.9149e-01 [1.1259e+00 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -3.2992999e+01; self-cons'cy = 9.5084e-03 [4.0456e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -3.6055699e+00; self-cons'cy = 9.5978e-02 [4.0456e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -2.7745623e+00; self-cons'cy = 1.2887e-01 [2.9711e-01 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -2.7689943e+00; self-cons'cy = 1.2910e-01 [2.9766e-01 for sym-block kappa = -2] Iteration 5 for symmetries ... 1s_1/2:: en [a.u.] = -3.0898799e+01; self-cons'cy = 3.2777e-02 [7.1151e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.8628271e+00; self-cons'cy = 3.1869e-01 [7.1151e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.0262290e+00; self-cons'cy = 4.5999e-01 [1.7847e+00 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.0221238e+00; self-cons'cy = 4.6078e-01 [1.7938e+00 for sym-block kappa = -2] Iteration 6 for symmetries ... 1s_1/2:: en [a.u.] = -3.1073307e+01; self-cons'cy = 2.8159e-03 [8.5929e-02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.9607597e+00; self-cons'cy = 2.5613e-02 [8.5929e-02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.1245414e+00; self-cons'cy = 4.5710e-02 [1.2676e-01 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.1202233e+00; self-cons'cy = 4.5791e-02 [1.2601e-01 for sym-block kappa = -2] Iteration 7 for symmetries ... 1s_1/2:: en [a.u.] = -3.1094272e+01; self-cons'cy = 3.3724e-04 [7.3122e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.9686030e+00; self-cons'cy = 1.9961e-03 [7.3122e-03 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.1326380e+00; self-cons'cy = 3.5871e-03 [1.4766e-02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.1282985e+00; self-cons'cy = 3.5913e-03 [1.4665e-02 for sym-block kappa = -2] Iteration 8 for symmetries ... 1s_1/2:: en [a.u.] = -3.1093969e+01; self-cons'cy = 4.8782e-06 [4.2841e-04 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.9689119e+00; self-cons'cy = 7.8465e-05 [4.2841e-04 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.1329303e+00; self-cons'cy = 1.2898e-04 [7.4873e-04 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.1285908e+00; self-cons'cy = 1.2951e-04 [7.4331e-04 for sym-block kappa = -2] Iteration 9 for symmetries ... 1s_1/2:: en [a.u.] = -3.1094322e+01; self-cons'cy = 5.6725e-06 [6.8034e-05 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.9690332e+00; self-cons'cy = 3.0797e-05 [6.8034e-05 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.1330573e+00; self-cons'cy = 5.6070e-05 [1.3449e-04 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.1287175e+00; self-cons'cy = 5.6120e-05 [1.3354e-04 for sym-block kappa = -2] Iteration 10 for symmetries ... 1s_1/2:: en [a.u.] = -3.1094323e+01; self-cons'cy = 1.9140e-08 [5.2112e-06 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.9690297e+00; self-cons'cy = 9.0110e-07 [5.2112e-06 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.1330538e+00; self-cons'cy = 1.5555e-06 [9.7998e-06 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.1287140e+00; self-cons'cy = 1.5606e-06 [9.7286e-06 for sym-block kappa = -2] Iteration 11 for symmetries ... 1s_1/2:: en [a.u.] = -3.1094323e+01; self-cons'cy = 7.7919e-09 [3.7714e-08 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.9690297e+00; self-cons'cy = 2.2350e-08 [3.7714e-08 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.1330539e+00; self-cons'cy = 4.5247e-08 [5.0221e-08 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.1287141e+00; self-cons'cy = 4.5179e-08 [4.9649e-08 for sym-block kappa = -2] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 11.1 a.u.; outermost orbital reaches 5.33 a.u., largest extent/box = 0.480 (2p_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^- ...> Compute CI matrix of dimension 1 x 1 for the symmetry 3/2^- ... ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 3/2 - -1.279512473023e+02 -3.481730782083e+03 -3.481730782083e+03 0.000000000e+00 0.000000000e+00 2 1/2 - -1.279473984198e+02 -3.481626048656e+03 -3.481626048656e+03 1.047334271e-01 1.047334271e-01 + only E1 excitations are considered. Multiplet computations for 1s^2 2s^2 2p^5 with 9 electrons ... and 2 CSF done. (Re-) Define the standard grid with 1127 grid points. >>> include Configuration: 1s_1/2^2 2s_1/2^1 2p_1/2^1 2p_3/2^4 3p_1/2^0 3p_3/2^1 >>> include Configuration: 1s_1/2^2 2s_1/2^1 2p_1/2^2 2p_3/2^3 3p_1/2^0 3p_3/2^1 >>> include Configuration: 1s_1/2^2 2s_1/2^1 2p_1/2^1 2p_3/2^4 3p_1/2^1 3p_3/2^0 >>> include Configuration: 1s_1/2^2 2s_1/2^1 2p_1/2^2 2p_3/2^3 3p_1/2^1 3p_3/2^0 >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^0 2p_3/2^4 3s_1/2^1 >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^1 2p_3/2^3 3s_1/2^1 >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^2 2p_3/2^2 3s_1/2^1 >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^1 2p_3/2^4 >>> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^2 2p_3/2^3 (Re-) Define a new standard subshell list. >>> Grid check: these subshells are carried at one of the two hydrogenic charges but not the >>> other, so the box is near its limit for them: 3s_1/2 (bare 2.9e-13, screened 1.5e-01) 3p_1/2 (bare 1.5e-12, screened 1.1e-01) 3p_3/2 (bare 8.1e-13, screened 1.1e-01) >>> The present box is r_max = 11.1 a.u.; about 38.8 a.u. would suit them comfortably. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -5.00667217e+01 -5.00667420e+01 +4.04941993e-07 2 2s_1/2 -1.25208571e+01 -1.25208597e+01 +2.03357342e-07 3 3s_1/2 -5.56296960e+00 -5.56297036e+00 +1.35653657e-07 4 4s_1/2 -3.12838775e+00 -3.12838807e+00 +1.01757731e-07 5 5s_1/2 -2.00181418e+00 -2.00181447e+00 +1.47423902e-07 6 6s_1/2 -1.38968521e+00 -1.38996969e+00 +2.04710041e-04 7 7s_1/2 -1.00085073e+00 -1.02110261e+00 +2.02346699e-02 : : 162 162s_1/2 +9.78919205e+08 -1.90525980e-03 +1.00000000e+00 163 163s_1/2 +1.80751018e+09 -1.88195371e-03 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -1.25208597e+01 -1.25208597e+01 +2.03527859e-10 2 3p_1/2 -5.56297036e+00 -5.56297036e+00 +1.62888128e-10 3 4p_1/2 -3.12838807e+00 -3.12838807e+00 +1.37038327e-10 4 5p_1/2 -2.00181437e+00 -2.00181447e+00 +4.87808744e-08 5 6p_1/2 -1.38973660e+00 -1.38996969e+00 +1.67719122e-04 6 7p_1/2 -1.00301606e+00 -1.02110261e+00 +1.80321698e-02 7 8p_1/2 -6.27670774e-01 -7.81722173e-01 +2.45433441e-01 : : 161 162p_1/2 +8.35463082e+08 -1.90525980e-03 +1.00000000e+00 162 163p_1/2 +1.51259791e+09 -1.88195371e-03 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -1.25041630e+01 -1.25041630e+01 +5.62988673e-13 2 3p_3/2 -5.55802266e+00 -5.55802266e+00 -2.32318914e-12 3 4p_3/2 -3.12630099e+00 -3.12630099e+00 -3.60052638e-12 4 5p_3/2 -2.00074592e+00 -2.00074602e+00 +4.95016242e-08 5 6p_3/2 -1.38911650e+00 -1.38935143e+00 +1.69122868e-04 6 7p_3/2 -1.00255403e+00 -1.02071331e+00 +1.81130104e-02 7 8p_3/2 -6.27104954e-01 -7.81461386e-01 +2.46141306e-01 : : 161 162p_3/2 +7.75971902e+08 -1.90522841e-03 +1.00000000e+00 162 163p_3/2 +1.27733790e+09 -1.88192290e-03 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -2.6403389e+01; self-cons'cy = 3.0945e-01 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.0254408e+00; self-cons'cy = 8.4860e-01 [1.0000e+02 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -1.5559849e-01; self-cons'cy = 9.4558e-01 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -3.1960831e-01; self-cons'cy = 9.5022e-01 [1.0000e+02 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -6.7755928e-02; self-cons'cy = 9.7593e-01 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -3.1892998e-01; self-cons'cy = 9.5026e-01 [1.0000e+02 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -6.7632044e-02; self-cons'cy = 9.7596e-01 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -3.6283256e+01; self-cons'cy = 1.5761e-01 [1.0974e+00 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -4.7949427e+00; self-cons'cy = 6.4764e-01 [1.0974e+00 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -8.6923938e-01; self-cons'cy = 6.9635e-01 [1.0974e+00 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -4.1669586e+00; self-cons'cy = 8.5753e-01 [4.2234e+00 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -6.8828691e-01; self-cons'cy = 8.2076e-01 [4.2234e+00 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -4.1583913e+00; self-cons'cy = 8.5754e-01 [4.2520e+00 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -6.8698320e-01; self-cons'cy = 8.2075e-01 [4.2520e+00 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -3.2433268e+01; self-cons'cy = 5.6027e-02 [1.2827e+00 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -2.9267412e+00; self-cons'cy = 2.4194e-01 [1.2827e+00 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -4.4898229e-01; self-cons'cy = 3.1881e-01 [1.2827e+00 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -2.1022452e+00; self-cons'cy = 3.2934e-01 [7.0598e-01 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -2.9752875e-01; self-cons'cy = 3.9638e-01 [7.0598e-01 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -2.0968215e+00; self-cons'cy = 3.2958e-01 [7.0391e-01 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -2.9704972e-01; self-cons'cy = 3.9626e-01 [7.0391e-01 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -3.2386118e+01; self-cons'cy = 7.2741e-04 [1.2012e-02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -2.8895443e+00; self-cons'cy = 6.3953e-03 [1.2012e-02 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -4.4100880e-01; self-cons'cy = 8.9591e-03 [1.2012e-02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -2.0642038e+00; self-cons'cy = 9.1304e-03 [1.6163e-02 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -2.9154978e-01; self-cons'cy = 1.0150e-02 [1.6163e-02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -2.0588148e+00; self-cons'cy = 9.1458e-03 [1.6216e-02 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -2.9108686e-01; self-cons'cy = 1.0139e-02 [1.6216e-02 for sym-block kappa = -2] Iteration 5 for symmetries ... 1s_1/2:: en [a.u.] = -3.1670247e+01; self-cons'cy = 1.1176e-02 [1.2266e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -2.4142617e+00; self-cons'cy = 8.9612e-02 [1.2266e-01 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -3.5848373e-01; self-cons'cy = 1.0322e-01 [1.2266e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.5764853e+00; self-cons'cy = 1.3396e-01 [2.4187e-01 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -2.3462060e-01; self-cons'cy = 1.0820e-01 [2.4187e-01 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.5716929e+00; self-cons'cy = 1.3417e-01 [2.4284e-01 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -2.3432187e-01; self-cons'cy = 1.0804e-01 [2.4284e-01 for sym-block kappa = -2] Iteration 6 for symmetries ... 1s_1/2:: en [a.u.] = -3.1738818e+01; self-cons'cy = 1.0814e-03 [6.9537e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -2.4437892e+00; self-cons'cy = 6.0781e-03 [6.9537e-03 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -3.6143423e-01; self-cons'cy = 4.0984e-03 [6.9537e-03 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.6079040e+00; self-cons'cy = 9.8665e-03 [1.9080e-02 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -2.3646643e-01; self-cons'cy = 3.9182e-03 [1.9080e-02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.6030439e+00; self-cons'cy = 9.8752e-03 [1.9163e-02 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -2.3616185e-01; self-cons'cy = 3.9108e-03 [1.9163e-02 for sym-block kappa = -2] Iteration 7 for symmetries ... 1s_1/2:: en [a.u.] = -3.1731624e+01; self-cons'cy = 1.1334e-04 [6.9423e-04 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -2.4418896e+00; self-cons'cy = 3.8882e-04 [6.9423e-04 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -3.6146320e-01; self-cons'cy = 4.0081e-05 [6.9423e-04 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.6057569e+00; self-cons'cy = 6.6812e-04 [1.2269e-03 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -2.3651192e-01; self-cons'cy = 9.6183e-05 [1.2269e-03 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.6009044e+00; self-cons'cy = 6.6776e-04 [1.2308e-03 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -2.3620744e-01; self-cons'cy = 9.6508e-05 [1.2308e-03 for sym-block kappa = -2] Iteration 8 for symmetries ... 1s_1/2:: en [a.u.] = -3.1732278e+01; self-cons'cy = 1.0300e-05 [1.7954e-04 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -2.4421425e+00; self-cons'cy = 5.1784e-05 [1.7954e-04 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -3.6150569e-01; self-cons'cy = 5.8765e-05 [1.7954e-04 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.6060280e+00; self-cons'cy = 8.4420e-05 [4.0876e-04 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -2.3655037e-01; self-cons'cy = 8.1268e-05 [4.0876e-04 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.6011750e+00; self-cons'cy = 8.4487e-05 [4.1049e-04 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -2.3624586e-01; self-cons'cy = 8.1324e-05 [4.1049e-04 for sym-block kappa = -2] Iteration 9 for symmetries ... 1s_1/2:: en [a.u.] = -3.1732166e+01; self-cons'cy = 1.7663e-06 [5.8565e-06 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -2.4421152e+00; self-cons'cy = 5.5861e-06 [5.8565e-06 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -3.6150687e-01; self-cons'cy = 1.6393e-06 [5.8565e-06 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.6059970e+00; self-cons'cy = 9.6683e-06 [9.6683e-06 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -2.3655183e-01; self-cons'cy = 3.0922e-06 [9.6683e-06 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.6011440e+00; self-cons'cy = 9.6615e-06 [9.6615e-06 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -2.3624733e-01; self-cons'cy = 3.0999e-06 [9.6615e-06 for sym-block kappa = -2] Iteration 10 for symmetries ... 1s_1/2:: en [a.u.] = -3.1732170e+01; self-cons'cy = 6.4651e-08 [5.9250e-07 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -2.4421163e+00; self-cons'cy = 2.2162e-07 [5.9250e-07 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -3.6150688e-01; self-cons'cy = 1.2368e-08 [5.9250e-07 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.6059982e+00; self-cons'cy = 3.7514e-07 [1.2634e-06 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -2.3655183e-01; self-cons'cy = 9.3804e-09 [1.2634e-06 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.6011452e+00; self-cons'cy = 3.7501e-07 [1.2684e-06 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -2.3624732e-01; self-cons'cy = 9.6028e-09 [1.2684e-06 for sym-block kappa = -2] Iteration 11 for symmetries ... 1s_1/2:: en [a.u.] = -3.1732170e+01; self-cons'cy = 1.6436e-09 [8.0558e-08 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -2.4421163e+00; self-cons'cy = 2.4132e-09 [8.0558e-08 for sym-block kappa = -1] 3s_1/2:: en [a.u.] = -3.6150687e-01; self-cons'cy = 1.4524e-08 [8.0558e-08 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.6059982e+00; self-cons'cy = 5.1169e-09 [1.8808e-07 for sym-block kappa = 1] 3p_1/2:: en [a.u.] = -2.3655182e-01; self-cons'cy = 1.9761e-08 [1.8808e-07 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.6011452e+00; self-cons'cy = 5.0985e-09 [1.8902e-07 for sym-block kappa = -2] 3p_3/2:: en [a.u.] = -2.3624731e-01; self-cons'cy = 1.9801e-08 [1.8902e-07 for sym-block kappa = -2] >>> Sign changed for orbital 3p_3/2 >>> Sign changed for orbital 3p_1/2 >>> Sign changed for orbital 2s_1/2 >>> BOX TOO SMALL: these converged orbitals still carry density where the box ends, so they are >>> cut off rather than decayed: 3s_1/2 reaches 10.78 a.u. of a 11.1 a.u. box (extent/box = 0.972) 3p_1/2 reaches 10.97 a.u. of a 11.1 a.u. box (extent/box = 0.989) 3p_3/2 reaches 10.97 a.u. of a 11.1 a.u. box (extent/box = 0.989) >>> Use Basics.recommendedGrid(configs, nm) to have the box matched, or Radial.Grid(grid; rbox=..) >> Radial box: box 11.1 a.u.; outermost orbital reaches 10.97 a.u., largest extent/box = 0.989 (3p_1/2, limit 0.90) -- NOT adequate. > Compute CI matrix of dimension 10 x 10 for the symmetry 3/2^+ ...> Compute CI matrix of dimension 9 x 9 for the symmetry 1/2^+ ...> Compute CI matrix of dimension 6 x 6 for the symmetry 5/2^+ ...> Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^- ...> Compute CI matrix of dimension 1 x 1 for the symmetry 3/2^- ...> Compute CI matrix of dimension 1 x 1 for the symmetry 7/2^+ ... ... done. ... done. ... done. ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 3/2 - -1.278970560398e+02 -3.480256162722e+03 -3.480256162722e+03 0.000000000e+00 0.000000000e+00 2 1/2 - -1.278937012650e+02 -3.480164874648e+03 -3.480164874648e+03 9.128807336e-02 9.128807336e-02 3 5/2 + -1.270036998980e+02 -3.455946703892e+03 -3.455946703892e+03 2.421817076e+01 2.430945883e+01 4 3/2 + -1.270012593154e+02 -3.455880292258e+03 -3.455880292258e+03 6.641163419e-02 2.437587046e+01 5 1/2 + -1.269997825489e+02 -3.455840107393e+03 -3.455840107393e+03 4.018486510e-02 2.441605533e+01 6 3/2 + -1.269752957727e+02 -3.455173788274e+03 -3.455173788274e+03 6.663191189e-01 2.508237445e+01 7 1/2 + -1.269723609999e+02 -3.455093929038e+03 -3.455093929038e+03 7.985923575e-02 2.516223368e+01 8 5/2 + -1.268707226183e+02 -3.452328207802e+03 -3.452328207802e+03 2.765721237e+00 2.792795492e+01 9 3/2 + -1.268707114304e+02 -3.452327903365e+03 -3.452327903365e+03 3.044363689e-04 2.792825936e+01 10 1/2 + -1.266883371438e+02 -3.447365246252e+03 -3.447365246252e+03 4.962657113e+00 3.289091647e+01 11 3/2 + -1.259127920091e+02 -3.426261588216e+03 -3.426261588216e+03 2.110365804e+01 5.399457451e+01 12 7/2 + -1.258968864388e+02 -3.425828775602e+03 -3.425828775602e+03 4.328126144e-01 5.442738712e+01 13 5/2 + -1.258954900836e+02 -3.425790778841e+03 -3.425790778841e+03 3.799676074e-02 5.446538388e+01 14 3/2 + -1.258943389142e+02 -3.425759453927e+03 -3.425759453927e+03 3.132491410e-02 5.449670879e+01 15 1/2 + -1.258935794947e+02 -3.425738789071e+03 -3.425738789071e+03 2.066485612e-02 5.451737365e+01 16 5/2 + -1.258824602729e+02 -3.425436219634e+03 -3.425436219634e+03 3.025694370e-01 5.481994309e+01 17 3/2 + -1.258810404595e+02 -3.425397584542e+03 -3.425397584542e+03 3.863509205e-02 5.485857818e+01 18 5/2 + -1.258810281922e+02 -3.425397250733e+03 -3.425397250733e+03 3.338087970e-04 5.485891199e+01 19 1/2 + -1.258804572942e+02 -3.425381715806e+03 -3.425381715806e+03 1.553492716e-02 5.487444692e+01 20 3/2 + -1.258791386420e+02 -3.425345833453e+03 -3.425345833453e+03 3.588235257e-02 5.491032927e+01 21 3/2 + -1.258747324550e+02 -3.425225934996e+03 -3.425225934996e+03 1.198984570e-01 5.503022773e+01 22 1/2 + -1.258736132437e+02 -3.425195479707e+03 -3.425195479707e+03 3.045528928e-02 5.506068301e+01 23 1/2 + -1.258197181519e+02 -3.423728919558e+03 -3.423728919558e+03 1.466560149e+00 5.652724316e+01 24 3/2 + -1.254497279491e+02 -3.413660973327e+03 -3.413660973327e+03 1.006794623e+01 6.659518939e+01 25 5/2 + -1.254495076847e+02 -3.413654979628e+03 -3.413654979628e+03 5.993699928e-03 6.660118309e+01 26 1/2 + -1.254420697936e+02 -3.413452584300e+03 -3.413452584300e+03 2.023953272e-01 6.680357842e+01 27 3/2 + -1.254419672667e+02 -3.413449794401e+03 -3.413449794401e+03 2.789899111e-03 6.680636832e+01 28 1/2 + -1.254325425822e+02 -3.413193335676e+03 -3.413193335676e+03 2.564587256e-01 6.706282705e+01 Multiplet computations for 1s^2 2s^1 2p^5 3p^1 with 9 electrons ... and 18 CSF done. Multiplet computations for 1s^2 2s^2 2p^4 3s^1 with 9 electrons ... and 8 CSF done. * Configuration 'blocks' (multiplets): for the (initial part of the) excited cascade ------------------------------------------------------------------------------------------------------------------------------------------------------ No. Configurations No. CSF Range of total energies [eV] ------------------------------------------------------------------------------------------------------------------------------------------------------ 1 [Be] 2p^5 2 -3482.0 ... -3482.0 ------------------------------------------------------------------------------------------------------------------------------------------------------ * Configuration 'blocks' (multiplets): for the (generated part of the) excited cascade ------------------------------------------------------------------------------------------------------------------------------------------------------ No. Configurations No. CSF Range of total energies [eV] ------------------------------------------------------------------------------------------------------------------------------------------------------ 1 [He] 2s^1 2p^5 3p^1 18 -3426.0 ... -3417.0 2 [Be] 2p^4 3s^1 8 -3456.0 ... -3450.0 ------------------------------------------------------------------------------------------------------------------------------------------------------ * Steps that are defined for the current excited cascade due to the given approach: -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Step-No Process Initial: No CSF, configuration(s) Final: No CSF, configuration(s) Energies from ... to in [eV] -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 1 Photo-Excita 2, [Be] 2p^5 18, [He] 2s^1 2p^5 3p^1 -65.0 ... -56.0 2 Photo-Excita 2, [Be] 2p^5 8, [Be] 2p^4 3s^1 -32.0 ... -26.0 -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- * Here, modify the individual steps explicitly in the code, if needed, ...... and just do it !! A total of 2 steps are still defined in the cascade. 1) Perform Photo-Excitation amplitude computations for up to 36 excitation lines (without selection rules): Step 1:: A total of 16 Photo-Excitation lines are calculated, giving now rise to a total of 16 Photo-Excitation decay lines. 2) Perform Photo-Excitation amplitude computations for up to 16 excitation lines (without selection rules): Step 2:: A total of 11 Photo-Excitation lines are calculated, giving now rise to a total of 27 Photo-Excitation decay lines. testModule_Cascade-PhotonExcitation():: [OK] Test the module Cascade for the PhotoAbsorptionScheme ... Cascade computation Photoabsorption of Be-like C for a photoabsorption scheme, in JenaAtomicCalculator.Basics.AverageSCA() approach as well as for Z = 6.0 and initial configurations: 1s^2 2s^2 , ... in addition, the following parameters/settings are defined: > cascade scheme: Photoabsorption (scheme): multipoles: EmMultipole[E1] photonEnergies: [300.0] electronEnergies: Float64[] excitationFromShells: Shell[1s, 2s] excitationToShells: Shell[2p] initialLevelSelection: Inactive LevelSelection. lValues: [0, 1] calcDirect: true calcResonant: true electronEnergyShift: 0.0 minCrossSection: 0.0 > nuclearModel: Fermi nuclear model for Z = 6.0 with mass = 12.18, radius R = 2.4934845703596404 fm and nuclear spin I = 0, dipole moment mu = 0.0, quadrupole moment Q = 0.0 and octupole moment Omega = 0.0. > grid: Radial grid: rnt = 4.0e-6, h = 0.05, hp = 0.006, NoPoints = 1967, ntL = 294, ntS = 296, orderL = 7, orderS = 8, nsL = 287, nsS = 288, ... r: [3.560848800060214e-8, 1.8084704518511186e-7, 4.1572190828896164e-7] ... [10.01552065735378, 10.02248653277896, 10.026793991154497] wr: [9.059883522829911e-8, 1.9570598368118692e-7, 2.671611914066605e-7] ... [0.007923417402730596, 0.0058042120143029395, 0.0026869635665845827] tS: [0.0, 0.0, 0.0] ... [10.027850061132414, 10.027850061132414, 10.027850061132414] > asfSettings: generateScf: true eeInteraction: CoulombInteraction() scField: JenaAtomicCalculator.Basics.DFSField(1.0) startScfFrom: StartFromHydrogenic() scfRoute: JenaAtomicCalculator.Basics.AutomaticRoute() accuracyScf: 1.0e-6 shellSequenceScf: Subshell[] frozenSubshells: Subshell[] gridAccuracy: 0.001 gridStopper: true eeInteractionCI: CoulombInteraction() qedModel : NoneQed() jjLS: false levelSelectionCI: Inactive LevelSelection. > Direct photoionization part of the photoabsorption cascade computations ======================================================================= (Re-) Define the standard grid with 1967 grid points. >>> Sign changed for orbital 2s_1/2 * Configurations and levels for all given initial multiplets of the cascade, relative to the lowest: Configuration: 1s^2 2s^2 -------------------------------------------- Level J Parity Energy [eV] -------------------------------------------- 1 0 + 0.000000000000000e+00 -------------------------------------------- * Electron configuration(s) used: (initial part of the) photoionization Configuration(s) with 4 electrons: 1s^2 2s^2 av. BE = -607.0 [eV] (1) A total of 1 configuration have been defined for this (initial part of the) photoionization cascade, and selected configurations could be removed here: [currently not supported] * Electron configuration(s) used: (generated part of the) photoionization Configuration(s) with 3 electrons: 1s^1 2s^2 av. BE = -323.0 [eV] (1) 1s^2 2s^1 av. BE = -588.0 [eV] (2) A total of 2 configuration have been defined for this (generated part of the) photoionization cascade, and selected configurations could be removed here: [currently not supported] * Generate blocks for photoabsorption computations: In the cascade approach JenaAtomicCalculator.Basics.AverageSCA(), the following assumptions/simplifications are made: + orbitals are generated independently for each block for a Dirac-Fock-Slater potential; + all blocks (multiplets) are generated from single-CSF levels and without any configuration mixing even in the SC; + only E1 excitations are considered. Multiplet computations for 1s^2 2s^2 with 4 electrons ... (Re-) Define the standard grid with 1967 grid points. >>> Sign changed for orbital 2s_1/2 and 1 CSF done. Multiplet computations for 1s^1 2s^2 with 3 electrons ... (Re-) Define the standard grid with 1967 grid points. >>> Sign changed for orbital 2s_1/2 and 1 CSF done. Multiplet computations for 1s^2 2s^1 with 3 electrons ... (Re-) Define the standard grid with 1967 grid points. >>> Sign changed for orbital 2s_1/2 and 1 CSF done. * Configuration 'blocks' (multiplets): for the (initial part of the) photoabsorption cascade ------------------------------------------------------------------------------------------------------------------------------------------------------ No. Configurations No. CSF Range of total energies [eV] ------------------------------------------------------------------------------------------------------------------------------------------------------ 1 [Be] 1 -991.0 ... -991.0 ------------------------------------------------------------------------------------------------------------------------------------------------------ * Configuration 'blocks' (multiplets): for the (photo-ionized part of the) photoabsorption cascade ------------------------------------------------------------------------------------------------------------------------------------------------------ No. Configurations No. CSF Range of total energies [eV] ------------------------------------------------------------------------------------------------------------------------------------------------------ 1 [Core] 1s^1 2s^2 1 -652.0 ... -652.0 2 [He] 2s^1 1 -945.0 ... -945.0 ------------------------------------------------------------------------------------------------------------------------------------------------------ >>> Photon energies must still be given in user-selected units: [300.0] >>> Photon energies must still be given in user-selected units: [300.0] * Steps that are defined for the current ionized cascade due to the given approach: -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Step-No Process Initial: No CSF, configuration(s) Final: No CSF, configuration(s) Energies from ... to in [eV] -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 1 Photo-Ioniza 1, [Be] 1, [Core] 1s^1 2s^2 -339.0 ... -339.0 2 Photo-Ioniza 1, [Be] 1, [He] 2s^1 -46.0 ... -46.0 -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- * Here, modify the individual steps explicitly in the code, if needed, ...... and just do it !! A total of 2 steps are still defined in the cascade. 1) Perform Photo-Ionization amplitude computations for up to 1 photoionization lines (without selection rules): Step 1:: A total of 0 Photo-Ionization lines are calculated, giving now rise to a total of 0 Photo-Ionization photoionization lines. 2) Perform Photo-Ionization amplitude computations for up to 1 photoionization lines (without selection rules): >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=4.5156e-06) at r=1.0027e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9988e-01 and phase phi=3.0025e+00 at r=8.8375e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=4.5156e-06) at r=1.0027e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9994e-01 and phase phi=2.0246e+00 at r=8.8375e+00 a.u. Step 2:: A total of 1 Photo-Ionization lines are calculated, giving now rise to a total of 1 Photo-Ionization photoionization lines. > Resonant photoexcitation part of the photoabsorption cascade computations ========================================================================= (Re-) Define the standard grid with 1967 grid points. >>> Sign changed for orbital 2s_1/2 * Configurations and levels for all given initial multiplets of the cascade, relative to the lowest: Configuration: 1s^2 2s^2 -------------------------------------------- Level J Parity Energy [eV] -------------------------------------------- 1 0 + 0.000000000000000e+00 -------------------------------------------- >>> initial configuration(s) have energies from -22.31418861037494 to -22.31418861037494 [a.u.]. >>> exclude Configuration: 1s^2 2s^1 2p^1 with energy -21.858497011612346 [a.u.] because of energy reasons. min=-20.109229261523662 ... max=32.80979511090703 * Electron configuration(s) used: (initial part of the) photo-excited Configuration(s) with 4 electrons: 1s^2 2s^2 av. BE = -607.0 [eV] (1) A total of 1 configuration have been defined for this (initial part of the) photo-excited cascade, and selected configurations could be removed here: [currently not supported] * Electron configuration(s) used: (generated part of the) photo-excited Configuration(s) with 4 electrons: 1s^1 2s^2 2p^1 av. BE = -330.0 [eV] (1) A total of 1 configuration have been defined for this (generated part of the) photo-excited cascade, and selected configurations could be removed here: [currently not supported] * Generate blocks for excitation computations: * Cascade approach: JenaAtomicCalculator.Basics.AverageSCA() (1) level representation ..... single CSF; no configuration mixing (2) configurations per block . one (3) bound orbitals ........... one set for the whole cascade, from the initial ion (4) continuum orbitals ....... one set per cascade step, at the step's mean energy (5) continuum potential ...... local (DFS); no exchange with the bound electrons (6) e-e interaction in H ..... Coulomb only (DiagonalCoulomb); Breit cannot be selected here (Re-) Define the standard grid with 1967 grid points. >>> include Configuration: 1s_1/2^2 2s_1/2^2 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -1.80086330e+01 -1.80086350e+01 +1.08248953e-07 2 2s_1/2 -4.50269832e+00 -4.50269857e+00 +5.42107287e-08 3 3s_1/2 -2.00095933e+00 -2.00095940e+00 +3.66771364e-08 4 4s_1/2 -1.12537467e+00 -1.12543844e+00 +5.66646643e-05 5 5s_1/2 -7.06041482e-01 -7.20234830e-01 +2.01027105e-02 6 6s_1/2 -3.43395150e-01 -5.00139888e-01 +4.56455886e-01 7 7s_1/2 +1.40119873e-01 -3.67436826e-01 +3.62230344e+00 : : 282 282s_1/2 +1.88669158e+08 -2.26348300e-04 +1.00000000e+00 283 283s_1/2 +3.97341535e+08 -2.24751487e-04 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -1.0317411e+01; self-cons'cy = 2.7152e-01 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.2242576e+00; self-cons'cy = 5.7246e-01 [1.0000e+02 for sym-block kappa = -1] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -1.1299482e+01; self-cons'cy = 4.5431e-02 [1.2202e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.4580790e+00; self-cons'cy = 8.7171e-02 [1.2202e-01 for sym-block kappa = -1] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -1.1161177e+01; self-cons'cy = 6.1577e-03 [2.0505e-02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.4233821e+00; self-cons'cy = 1.2041e-02 [2.0505e-02 for sym-block kappa = -1] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -1.1159390e+01; self-cons'cy = 8.0065e-05 [3.9057e-04 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.4228753e+00; self-cons'cy = 1.7804e-04 [3.9057e-04 for sym-block kappa = -1] Iteration 5 for symmetries ... 1s_1/2:: en [a.u.] = -1.1159396e+01; self-cons'cy = 2.6010e-07 [8.4814e-06 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.4228823e+00; self-cons'cy = 2.4547e-06 [8.4814e-06 for sym-block kappa = -1] Iteration 6 for symmetries ... 1s_1/2:: en [a.u.] = -1.1159398e+01; self-cons'cy = 7.2420e-08 [1.5703e-07 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.4228826e+00; self-cons'cy = 8.2420e-08 [1.5703e-07 for sym-block kappa = -1] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 10.0 a.u.; outermost orbital reaches 5.97 a.u., largest extent/box = 0.595 (2s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 0^+ ... ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 0 + -3.642017534366e+01 -9.910434501924e+02 -9.910434501924e+02 0.000000000e+00 0.000000000e+00 + only E1 excitations are considered. Multiplet computations for 1s^2 2s^2 with 4 electrons ... and 1 CSF done. (Re-) Define the standard grid with 1967 grid points. >>> include Configuration: 1s_1/2^1 2s_1/2^2 2p_1/2^0 2p_3/2^1 >>> include Configuration: 1s_1/2^1 2s_1/2^2 2p_1/2^1 2p_3/2^0 >>> include Configuration: 1s_1/2^2 2s_1/2^2 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -1.80086330e+01 -1.80086350e+01 +1.08248953e-07 2 2s_1/2 -4.50269832e+00 -4.50269857e+00 +5.42107287e-08 3 3s_1/2 -2.00095933e+00 -2.00095940e+00 +3.66771364e-08 4 4s_1/2 -1.12537467e+00 -1.12543844e+00 +5.66646643e-05 5 5s_1/2 -7.06041482e-01 -7.20234830e-01 +2.01027105e-02 6 6s_1/2 -3.43395150e-01 -5.00139888e-01 +4.56455886e-01 7 7s_1/2 +1.40119873e-01 -3.67436826e-01 +3.62230344e+00 : : 282 282s_1/2 +1.88669158e+08 -2.26348300e-04 +1.00000000e+00 283 283s_1/2 +3.97341535e+08 -2.24751487e-04 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -4.50269857e+00 -4.50269857e+00 +1.60644221e-11 2 3p_1/2 -2.00095940e+00 -2.00095940e+00 +3.20796492e-10 3 4p_1/2 -1.12539360e+00 -1.12543844e+00 +3.98481848e-05 4 5p_1/2 -7.08459766e-01 -7.20234830e-01 +1.66206530e-02 5 6p_1/2 -3.58733810e-01 -5.00139888e-01 +3.94181074e-01 6 7p_1/2 +1.05824125e-01 -3.67436826e-01 +4.47214613e+00 7 8p_1/2 +6.94248201e-01 -2.81311119e-01 +1.40520252e+00 : : 281 282p_1/2 +1.59064821e+08 -2.26348300e-04 +1.00000000e+00 282 283p_1/2 +3.33281804e+08 -2.24751487e-04 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -4.50053930e+00 -4.50053930e+00 -2.03467160e-13 2 3p_3/2 -2.00031959e+00 -2.00031959e+00 +3.81244955e-10 3 4p_3/2 -1.12512352e+00 -1.12516853e+00 +4.00086124e-05 4 5p_3/2 -7.08301109e-01 -7.20096642e-01 +1.66532751e-02 5 6p_3/2 -3.58542552e-01 -5.00059921e-01 +3.94701742e-01 6 7p_3/2 +1.06077460e-01 -3.67386470e-01 +4.46337920e+00 7 8p_3/2 +6.94559221e-01 -2.81277385e-01 +1.40497250e+00 : : 281 282p_3/2 +1.35907270e+08 -2.26347528e-04 +1.00000000e+00 282 283p_3/2 +2.58754631e+08 -2.24750724e-04 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -1.2126398e+01; self-cons'cy = 1.9520e-01 [1.0000e+02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.3851513e+00; self-cons'cy = 5.2949e-01 [1.0000e+02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.0734883e+00; self-cons'cy = 6.1497e-01 [1.0000e+02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.0727836e+00; self-cons'cy = 6.1503e-01 [1.0000e+02 for sym-block kappa = -2] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -1.3140491e+01; self-cons'cy = 4.0135e-02 [1.4988e-01 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.6933289e+00; self-cons'cy = 1.0011e-01 [1.4988e-01 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.4232353e+00; self-cons'cy = 1.4008e-01 [1.8299e-01 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.4222341e+00; self-cons'cy = 1.4006e-01 [1.8314e-01 for sym-block kappa = -2] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -1.2937160e+01; self-cons'cy = 7.7971e-03 [3.7524e-02 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.6235809e+00; self-cons'cy = 2.1028e-02 [3.7524e-02 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.3433229e+00; self-cons'cy = 2.8885e-02 [3.6377e-02 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.3423846e+00; self-cons'cy = 2.8883e-02 [3.6344e-02 for sym-block kappa = -2] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -1.2931920e+01; self-cons'cy = 2.0257e-04 [1.2954e-03 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.6214172e+00; self-cons'cy = 6.6676e-04 [1.2954e-03 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.3409221e+00; self-cons'cy = 8.9439e-04 [1.2777e-03 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.3399854e+00; self-cons'cy = 8.9442e-04 [1.2787e-03 for sym-block kappa = -2] Iteration 5 for symmetries ... 1s_1/2:: en [a.u.] = -1.2932180e+01; self-cons'cy = 1.0071e-05 [9.7497e-05 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.6215623e+00; self-cons'cy = 4.4743e-05 [9.7497e-05 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.3410797e+00; self-cons'cy = 5.8733e-05 [9.6508e-05 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.3401429e+00; self-cons'cy = 5.8745e-05 [9.6580e-05 for sym-block kappa = -2] Iteration 6 for symmetries ... 1s_1/2:: en [a.u.] = -1.2932194e+01; self-cons'cy = 5.3203e-07 [2.3039e-06 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.6215669e+00; self-cons'cy = 1.4002e-06 [2.3039e-06 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.3410848e+00; self-cons'cy = 1.9285e-06 [2.3105e-06 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.3401480e+00; self-cons'cy = 1.9283e-06 [2.3339e-06 for sym-block kappa = -2] Iteration 7 for symmetries ... 1s_1/2:: en [a.u.] = -1.2932194e+01; self-cons'cy = 1.6821e-08 [8.1861e-08 for sym-block kappa = -1] 2s_1/2:: en [a.u.] = -1.6215670e+00; self-cons'cy = 4.4968e-08 [8.1861e-08 for sym-block kappa = -1] 2p_1/2:: en [a.u.] = -1.3410850e+00; self-cons'cy = 6.1943e-08 [7.3754e-08 for sym-block kappa = 1] 2p_3/2:: en [a.u.] = -1.3401482e+00; self-cons'cy = 6.1944e-08 [6.1944e-08 for sym-block kappa = -2] >>> Sign changed for orbital 2s_1/2 >> Radial box: box 10.0 a.u.; outermost orbital reaches 5.81 a.u., largest extent/box = 0.579 (2p_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 2 x 2 for the symmetry 1^- ...> Compute CI matrix of dimension 1 x 1 for the symmetry 0^+ ...> Compute CI matrix of dimension 1 x 1 for the symmetry 0^- ...> Compute CI matrix of dimension 1 x 1 for the symmetry 2^- ... ... done. ... done. ... done. ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 0 + -3.634200406132e+01 -9.889163012530e+02 -9.889163012530e+02 0.000000000e+00 0.000000000e+00 2 0 - -2.572594163878e+01 -7.000385286608e+02 -7.000385286608e+02 2.888777726e+02 2.888777726e+02 3 1 - -2.572563831605e+01 -7.000302748290e+02 -7.000302748290e+02 8.253831793e-03 2.888860264e+02 4 2 - -2.572502718640e+01 -7.000136451441e+02 -7.000136451441e+02 1.662968490e-02 2.889026561e+02 5 1 - -2.561845196275e+01 -6.971135855933e+02 -6.971135855933e+02 2.900059551e+00 2.918027157e+02 Multiplet computations for 1s^1 2s^2 2p^1 with 4 electrons ... and 4 CSF done. * Configuration 'blocks' (multiplets): for the (initial part of the) excited cascade ------------------------------------------------------------------------------------------------------------------------------------------------------ No. Configurations No. CSF Range of total energies [eV] ------------------------------------------------------------------------------------------------------------------------------------------------------ 1 [Be] 1 -991.0 ... -991.0 ------------------------------------------------------------------------------------------------------------------------------------------------------ * Configuration 'blocks' (multiplets): for the (generated part of the) excited cascade ------------------------------------------------------------------------------------------------------------------------------------------------------ No. Configurations No. CSF Range of total energies [eV] ------------------------------------------------------------------------------------------------------------------------------------------------------ 1 [Core] 1s^1 2s^2 2p^1 4 -700.0 ... -698.0 ------------------------------------------------------------------------------------------------------------------------------------------------------ * Steps that are defined for the current excited cascade due to the given approach: -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Step-No Process Initial: No CSF, configuration(s) Final: No CSF, configuration(s) Energies from ... to in [eV] -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 1 Photo-Excita 1, [Be] 4, [Core] 1s^1 2s^2 2p^1 -293.0 ... -291.0 -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- * Here, modify the individual steps explicitly in the code, if needed, ...... and just do it !! A total of 1 steps are still defined in the cascade. 1) Perform Photo-Excitation amplitude computations for up to 4 excitation lines (without selection rules): Step 1:: A total of 2 Photo-Excitation lines are calculated, giving now rise to a total of 2 Photo-Excitation decay lines. >>>> Set settings.printTree to list all line data explicitly. Initial levels, for which cross section data contribute to the photoabsorption cross section ------------------------------------------------------- Level J^P Level energy Weight [eV] ------------------------------------------------------- 1 0 + -9.910435e+02 1.000000e+00 Number of (original) photoionization lines = 1 Number of (original) photoexcitation lines = 2 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-PhotoIonization.jl:1646 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-PhotoIonization.jl:1646 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-PhotoIonization.jl:1646 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-PhotoIonization.jl:1646 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-PhotoIonization.jl:1646 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-PhotoIonization.jl:1646 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-PhotoIonization.jl:1646 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-PhotoIonization.jl:1646 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-PhotoIonization.jl:1646 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-PhotoIonization.jl:1646 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-PhotoIonization.jl:1646 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-PhotoIonization.jl:1646 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-PhotoIonization.jl:1646 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-PhotoIonization.jl:1646 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-PhotoIonization.jl:1646 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-PhotoIonization.jl:1646 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-PhotoIonization.jl:1646 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-PhotoIonization.jl:1646 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-PhotoIonization.jl:1646 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-PhotoIonization.jl:1646 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-PhotoIonization.jl:1646 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-PhotoIonization.jl:1646 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-PhotoIonization.jl:1646 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-PhotoIonization.jl:1646 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-PhotoIonization.jl:1646 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-PhotoIonization.jl:1646 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-PhotoIonization.jl:1646 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-PhotoIonization.jl:1646 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-PhotoIonization.jl:1646 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-PhotoIonization.jl:1646 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-PhotoIonization.jl:1646 * Absorption cross sections: Absorption cross sections are determined for the given photon energies and for levels with the initial population [(1, 1.0)] ---------------------------------------------- Energy [eV] Total CS [Mbarn] Coulomb Babushkin ---------------------------------------------- 2.900000e+02 1.6931e-01 1.7786e-01 2.902000e+02 2.0949e-01 2.2006e-01 2.904000e+02 2.6584e-01 2.7925e-01 2.906000e+02 3.4835e-01 3.6593e-01 2.908000e+02 4.7609e-01 5.0011e-01 2.910000e+02 1.0287e+00 1.0830e+00 2.912000e+02 1.5045e+00 1.5834e+00 2.914000e+02 2.4773e+00 2.6061e+00 2.916000e+02 5.0945e+00 5.3564e+00 2.918000e+02 1.7243e+01 1.8120e+01 2.920000e+02 6.3751e+01 6.6978e+01 2.922000e+02 1.3131e+01 1.3808e+01 2.924000e+02 7.4397e+00 7.8429e+00 2.926000e+02 1.0721e+01 1.1326e+01 2.928000e+02 3.5468e+01 3.7500e+01 2.930000e+02 1.2014e+02 1.2704e+02 2.932000e+02 2.1080e+01 2.2289e+01 2.934000e+02 7.0263e+00 7.4279e+00 2.936000e+02 3.4687e+00 3.6663e+00 2.938000e+02 2.0750e+00 2.1929e+00 2.940000e+02 1.2260e+00 1.2965e+00 2.942000e+02 8.6267e-01 9.1226e-01 2.944000e+02 6.3963e-01 6.7639e-01 2.946000e+02 4.9302e-01 5.2136e-01 2.948000e+02 3.9156e-01 4.1406e-01 2.950000e+02 0.0000e+00 0.0000e+00 2.952000e+02 0.0000e+00 0.0000e+00 2.954000e+02 0.0000e+00 0.0000e+00 2.956000e+02 0.0000e+00 0.0000e+00 2.958000e+02 0.0000e+00 0.0000e+00 2.960000e+02 0.0000e+00 0.0000e+00 ---------------------------------------------- testModule_Cascade-PhotoAbsorption():: [OK] Test the module Cascade for the DielectronicCaptureScheme ... Cascade computation KLL dielectronic capture of He-like C for a (di-) electronic capture scheme, in JenaAtomicCalculator.Basics.AverageSCA() approach as well as for Z = 6.0 and initial configurations: 1s^2 , ... in addition, the following parameters/settings are defined: > cascade scheme: Dielectronic capture (scheme): maxExcitationEnergy: 500.0 electronEnergyShift: 0.0 NoExcitations: 1 excitationFromShells: Shell[1s] excitationToShells: Shell[2s, 2p] intoShells: Shell[2s, 2p] > nuclearModel: Fermi nuclear model for Z = 6.0 with mass = 12.18, radius R = 2.4934845703596404 fm and nuclear spin I = 0, dipole moment mu = 0.0, quadrupole moment Q = 0.0 and octupole moment Omega = 0.0. > grid: Radial grid: rnt = 2.0e-5, h = 0.05, hp = 0.02, NoPoints = 665, ntL = 108, ntS = 110, orderL = 7, orderS = 8, nsL = 101, nsS = 102, ... r: [1.7803843479578757e-7, 9.042148844302486e-7, 2.0785627814591006e-6] ... [8.07499919307739, 8.097384589556981, 8.111226950734906] wr: [4.529839856748496e-7, 9.785079055920381e-7, 1.3357759070088927e-6] ... [0.025462534025848353, 0.018652298420690865, 0.008634771811566648] tS: [0.0, 0.0, 0.0] ... [8.11462071587179, 8.11462071587179, 8.11462071587179] > asfSettings: generateScf: true eeInteraction: CoulombInteraction() scField: JenaAtomicCalculator.Basics.DFSField(1.0) startScfFrom: StartFromHydrogenic() scfRoute: JenaAtomicCalculator.Basics.AutomaticRoute() accuracyScf: 1.0e-6 shellSequenceScf: Subshell[] frozenSubshells: Subshell[] gridAccuracy: 0.001 gridStopper: true eeInteractionCI: CoulombInteraction() qedModel : NoneQed() jjLS: false levelSelectionCI: Inactive LevelSelection. (Re-) Define the standard grid with 665 grid points. * Configurations and levels for all given initial multiplets of the cascade, relative to the lowest: Configuration: 1s^2 -------------------------------------------- Level J Parity Energy [eV] -------------------------------------------- 1 0 + 0.000000000000000e+00 -------------------------------------------- Generated configurations for initial configurations of the capture cascade : ------------------------------------------------------------------------------------- (1) 1s^2 ------------------------------------------------------------------------------------- Generated configurations for excited target configurations (excitation exit channels) : ------------------------------------------------------------------------------------- (1) 1s^1 2s^1 (2) 1s^1 2p^1 ------------------------------------------------------------------------------------- Generated configurations for doubly-excited capture configurations : ------------------------------------------------------------------------------------- (1) 1s^1 2s^2 (2) 1s^1 2s^1 2p^1 (3) 1s^1 2p^2 ------------------------------------------------------------------------------------- * Generate blocks for DR plasma rate coefficient computations: In the cascade approach JenaAtomicCalculator.Basics.AverageSCA(), the following assumptions/simplifications are made: + orbitals are generated independently for the first block in a Dirac-Fock-Slater potential; + these orbitals are re-used for all other block, together with hydrogenic orbitals for the outer part; + all blocks (multiplets) are generated from single-CSF levels and without any configuration mixing even in the SC; + only the Coulomb interaction is considered for the electron capture. + only E1 excitations are considered for the stabilization. Multiplet computations for 1s^2 with 2 electrons ... (Re-) Define the standard grid with 665 grid points. and 1 CSF done. Multiplet computations for 1s^1 2s^1 with 2 electrons ... (Re-) Define the standard grid with 665 grid points. >>> Sign changed for orbital 2s_1/2 and 2 CSF done. Multiplet computations for 1s^1 2p^1 with 2 electrons ... hydrogenic 2p_1/2 ...hydrogenic 2p_3/2 ...and 4 CSF done. Multiplet computations for 1s^1 2s^2 with 3 electrons ... (Re-) Define the standard grid with 665 grid points. >>> Sign changed for orbital 2s_1/2 and 1 CSF done. Multiplet computations for 1s^1 2s^1 2p^1 with 3 electrons ... hydrogenic 2p_1/2 ...hydrogenic 2p_3/2 ...and 7 CSF done. Multiplet computations for 1s^1 2p^2 with 3 electrons ... and 8 CSF done. * Configuration 'blocks' (multiplets): from the initial configurations ------------------------------------------------------------------------------------------------------------------------------------------------------ No. Configurations No. CSF Range of total energies [eV] ------------------------------------------------------------------------------------------------------------------------------------------------------ 1 [He] 1 -881.0 ... -881.0 ------------------------------------------------------------------------------------------------------------------------------------------------------ * Configuration 'blocks' (multiplets): from the excited target configurations ------------------------------------------------------------------------------------------------------------------------------------------------------ No. Configurations No. CSF Range of total energies [eV] ------------------------------------------------------------------------------------------------------------------------------------------------------ 1 [Core] 1s^1 2s^1 2 -583.0 ... -577.0 2 [Core] 1s^1 2p^1 4 -576.0 ... -572.0 ------------------------------------------------------------------------------------------------------------------------------------------------------ * Configuration 'blocks' (multiplets): from the doubly-excited capture configurations ------------------------------------------------------------------------------------------------------------------------------------------------------ No. Configurations No. CSF Range of total energies [eV] ------------------------------------------------------------------------------------------------------------------------------------------------------ 1 [Core] 1s^1 2s^2 1 -652.0 ... -652.0 2 [Core] 1s^1 2s^1 2p^1 7 -648.0 ... -639.0 3 [Core] 1s^1 2p^2 8 -632.0 ... -626.0 ------------------------------------------------------------------------------------------------------------------------------------------------------ * Steps that are defined for the current electron capture and re-autoionization cascade due to the given approach: -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Step-No Process Initial: No CSF, configuration(s) Final: No CSF, configuration(s) Energies from ... to in [eV] -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 1 Auger 1, [Core] 1s^1 2s^2 1, [He] 229.0 ... 229.0 2 Auger 1, [Core] 1s^1 2s^2 2, [Core] 1s^1 2s^1 -75.0 ... -69.0 3 Auger 1, [Core] 1s^1 2s^2 4, [Core] 1s^1 2p^1 -80.0 ... -76.0 4 Auger 7, [Core] 1s^1 2s^1 2p^1 1, [He] 233.0 ... 242.0 5 Auger 7, [Core] 1s^1 2s^1 2p^1 2, [Core] 1s^1 2s^1 -71.0 ... -56.0 6 Auger 7, [Core] 1s^1 2s^1 2p^1 4, [Core] 1s^1 2p^1 -77.0 ... -64.0 7 Auger 8, [Core] 1s^1 2p^2 1, [He] 248.0 ... 255.0 8 Auger 8, [Core] 1s^1 2p^2 2, [Core] 1s^1 2s^1 -55.0 ... -43.0 9 Auger 8, [Core] 1s^1 2p^2 4, [Core] 1s^1 2p^1 -61.0 ... -50.0 -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- * Here, modify the individual steps explicitly in the code, if needed, ...... and just do it !! A total of 9 steps are still defined in the cascade. 1) Perform Auger amplitude computations for up to 1 decay lines (without selection rules): >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=7.7204e-11) at r=8.1112e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9989e-01 and phase phi=9.5173e-01 at r=4.3460e+00 a.u. >> New continum orbital generated for 101s_1/2 and energy 8.423747140329649 Step 1:: A total of 1 Auger lines are calculated, giving now rise to a total of 1 Auger decay lines. 2) Perform Auger amplitude computations for up to 2 decay lines (without selection rules): >> No transition with positive energy. 3) Perform Auger amplitude computations for up to 4 decay lines (without selection rules): >> No transition with positive energy. 4) Perform Auger amplitude computations for up to 7 decay lines (without selection rules): >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=7.7204e-11) at r=8.1112e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9991e-01 and phase phi=1.3003e+00 at r=4.3460e+00 a.u. >> New continum orbital generated for 101f_5/2 and energy 8.545362540137518 >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=7.7204e-11) at r=8.1112e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9989e-01 and phase phi=2.4917e+00 at r=4.3460e+00 a.u. >> New continum orbital generated for 101p_1/2 and energy 8.586642751713867 >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=7.7204e-11) at r=8.1112e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9989e-01 and phase phi=1.1901e-01 at r=4.3460e+00 a.u. >> New continum orbital generated for 101p_3/2 and energy 8.71309341295169 Step 4:: A total of 7 Auger lines are calculated, giving now rise to a total of 8 Auger decay lines. 5) Perform Auger amplitude computations for up to 14 decay lines (without selection rules): >> No transition with positive energy. 6) Perform Auger amplitude computations for up to 28 decay lines (without selection rules): >> No transition with positive energy. 7) Perform Auger amplitude computations for up to 8 decay lines (without selection rules): >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=7.7204e-11) at r=8.1112e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9991e-01 and phase phi=2.8244e+00 at r=4.3460e+00 a.u. >> New continum orbital generated for 101d_5/2 and energy 9.129234946308298 >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=7.7204e-11) at r=8.1112e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9991e-01 and phase phi=1.6581e+00 at r=4.3460e+00 a.u. >> New continum orbital generated for 101d_3/2 and energy 9.157071674238338 >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=7.7204e-11) at r=8.1112e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9988e-01 and phase phi=8.0999e-01 at r=4.3460e+00 a.u. >> New continum orbital generated for 101s_1/2 and energy 9.263224199476333 Step 7:: A total of 8 Auger lines are calculated, giving now rise to a total of 16 Auger decay lines. 8) Perform Auger amplitude computations for up to 16 decay lines (without selection rules): >> No transition with positive energy. 9) Perform Auger amplitude computations for up to 32 decay lines (without selection rules): >> No transition with positive energy. (Re-) Define the standard grid with 665 grid points. * Configurations and levels for all given initial multiplets of the cascade, relative to the lowest: Configuration: 1s^2 -------------------------------------------- Level J Parity Energy [eV] -------------------------------------------- 1 0 + 0.000000000000000e+00 -------------------------------------------- Generated configurations for initial configurations of the DR cascade : ------------------------------------------------------------------------------------- (1) 1s^2 ------------------------------------------------------------------------------------- Generated configurations for doubly-excited capture configurations of the DR cascade : ------------------------------------------------------------------------------------- (1) 1s^1 2s^2 (2) 1s^1 2s^1 2p^1 (3) 1s^1 2p^2 ------------------------------------------------------------------------------------- Generated configurations for decay configurations of the DR cascade : ------------------------------------------------------------------------------------- (1) 1s^2 2s^1 (2) 1s^2 2p^1 (3) 1s^1 2s^2 (4) 1s^1 2s^1 2p^1 (5) 1s^1 2p^2 ------------------------------------------------------------------------------------- * Generate blocks for DR plasma rate coefficient computations: In the cascade approach JenaAtomicCalculator.Basics.AverageSCA(), the following assumptions/simplifications are made: + orbitals are generated independently for the first block in a Dirac-Fock-Slater potential; + these orbitals are re-used for all other block, together with hydrogenic orbitals for the outer part; + all blocks (multiplets) are generated from single-CSF levels and without any configuration mixing even in the SC; + only the Coulomb interaction is considered for the electron capture. + only E1 excitations are considered for the stabilization. Multiplet computations for 1s^2 with 2 electrons ... (Re-) Define the standard grid with 665 grid points. and 1 CSF done. Multiplet computations for 1s^1 2s^2 with 3 electrons ... (Re-) Define the standard grid with 665 grid points. >>> Sign changed for orbital 2s_1/2 and 1 CSF done. Multiplet computations for 1s^1 2s^1 2p^1 with 3 electrons ... hydrogenic 2p_1/2 ...hydrogenic 2p_3/2 ...and 7 CSF done. Multiplet computations for 1s^1 2p^2 with 3 electrons ... and 8 CSF done. Multiplet computations for 1s^2 2s^1 with 3 electrons ... (Re-) Define the standard grid with 665 grid points. >>> Sign changed for orbital 2s_1/2 and 1 CSF done. Multiplet computations for 1s^2 2p^1 with 3 electrons ... hydrogenic 2p_1/2 ...hydrogenic 2p_3/2 ...and 2 CSF done. Multiplet computations for 1s^1 2s^2 with 3 electrons ... and 1 CSF done. Multiplet computations for 1s^1 2s^1 2p^1 with 3 electrons ... and 7 CSF done. Multiplet computations for 1s^1 2p^2 with 3 electrons ... and 8 CSF done. * Configuration 'blocks' (multiplets): from the initial configurations of the DR cascade ------------------------------------------------------------------------------------------------------------------------------------------------------ No. Configurations No. CSF Range of total energies [eV] ------------------------------------------------------------------------------------------------------------------------------------------------------ 1 [He] 1 -881.0 ... -881.0 ------------------------------------------------------------------------------------------------------------------------------------------------------ * Configuration 'blocks' (multiplets): from the doubly-excited capture configurations of the DR cascade ------------------------------------------------------------------------------------------------------------------------------------------------------ No. Configurations No. CSF Range of total energies [eV] ------------------------------------------------------------------------------------------------------------------------------------------------------ 1 [Core] 1s^1 2s^2 1 -652.0 ... -652.0 2 [Core] 1s^1 2s^1 2p^1 7 -648.0 ... -639.0 3 [Core] 1s^1 2p^2 8 -632.0 ... -626.0 ------------------------------------------------------------------------------------------------------------------------------------------------------ * Configuration 'blocks' (multiplets): from the decay configurations of the DR cascade ------------------------------------------------------------------------------------------------------------------------------------------------------ No. Configurations No. CSF Range of total energies [eV] ------------------------------------------------------------------------------------------------------------------------------------------------------ 1 [He] 2s^1 1 -945.0 ... -945.0 2 [He] 2p^1 2 -928.0 ... -928.0 3 [Core] 1s^1 2s^2 1 -649.0 ... -649.0 4 [Core] 1s^1 2s^1 2p^1 7 -646.0 ... -637.0 5 [Core] 1s^1 2p^2 8 -631.0 ... -625.0 ------------------------------------------------------------------------------------------------------------------------------------------------------ * Steps that are defined for the current electron capture and stabilization cascade due to the given approach: -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Step-No Process Initial: No CSF, configuration(s) Final: No CSF, configuration(s) Energies from ... to in [eV] -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 1 Auger 1, [Core] 1s^1 2s^2 1, [He] 229.0 ... 229.0 2 Auger 7, [Core] 1s^1 2s^1 2p^1 1, [He] 233.0 ... 242.0 3 Auger 8, [Core] 1s^1 2p^2 1, [He] 248.0 ... 255.0 4 Radiative 1, [Core] 1s^1 2s^2 1, [He] 2s^1 294.0 ... 294.0 5 Radiative 1, [Core] 1s^1 2s^2 2, [He] 2p^1 276.0 ... 276.0 6 Radiative 7, [Core] 1s^1 2s^1 2p^1 1, [He] 2s^1 297.0 ... 306.0 7 Radiative 7, [Core] 1s^1 2s^1 2p^1 2, [He] 2p^1 279.0 ... 289.0 8 Radiative 7, [Core] 1s^1 2s^1 2p^1 1, [Core] 1s^1 2s^2 0.0 ... 9.0 9 Radiative 8, [Core] 1s^1 2p^2 1, [He] 2s^1 313.0 ... 319.0 10 Radiative 8, [Core] 1s^1 2p^2 2, [He] 2p^1 295.0 ... 302.0 11 Radiative 8, [Core] 1s^1 2p^2 1, [Core] 1s^1 2s^2 16.0 ... 23.0 12 Radiative 8, [Core] 1s^1 2p^2 7, [Core] 1s^1 2s^1 2p^1 5.0 ... 20.0 -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- * Here, modify the individual steps explicitly in the code, if needed, ...... and just do it !! A total of 12 steps are still defined in the cascade. 1) Perform Auger amplitude computations for up to 1 decay lines (without selection rules): >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=7.7204e-11) at r=8.1112e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9989e-01 and phase phi=9.5173e-01 at r=4.3460e+00 a.u. >> New continum orbital generated for 101s_1/2 and energy 8.423747140329649 Step 1:: A total of 1 Auger lines are calculated, giving now rise to a total of 1 Auger decay lines. 2) Perform Auger amplitude computations for up to 7 decay lines (without selection rules): >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=7.7204e-11) at r=8.1112e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9991e-01 and phase phi=1.3003e+00 at r=4.3460e+00 a.u. >> New continum orbital generated for 101f_5/2 and energy 8.545362540137518 >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=7.7204e-11) at r=8.1112e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9989e-01 and phase phi=2.4917e+00 at r=4.3460e+00 a.u. >> New continum orbital generated for 101p_1/2 and energy 8.586642751713867 >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=7.7204e-11) at r=8.1112e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9989e-01 and phase phi=1.1901e-01 at r=4.3460e+00 a.u. >> New continum orbital generated for 101p_3/2 and energy 8.71309341295169 Step 2:: A total of 7 Auger lines are calculated, giving now rise to a total of 8 Auger decay lines. 3) Perform Auger amplitude computations for up to 8 decay lines (without selection rules): >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=7.7204e-11) at r=8.1112e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9991e-01 and phase phi=2.8244e+00 at r=4.3460e+00 a.u. >> New continum orbital generated for 101d_5/2 and energy 9.129234946308298 >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=7.7204e-11) at r=8.1112e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9991e-01 and phase phi=1.6581e+00 at r=4.3460e+00 a.u. >> New continum orbital generated for 101d_3/2 and energy 9.157071674238338 >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=7.7204e-11) at r=8.1112e+00 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9988e-01 and phase phi=8.0999e-01 at r=4.3460e+00 a.u. >> New continum orbital generated for 101s_1/2 and energy 9.263224199476333 Step 3:: A total of 8 Auger lines are calculated, giving now rise to a total of 16 Auger decay lines. 4) Perform Radiative amplitude computations for up to 1 decay lines (without selection rules): Step 4:: A total of 0 Radiative lines are calculated, giving now rise to a total of 0 Radiative decay lines. 5) Perform Radiative amplitude computations for up to 2 decay lines (without selection rules): >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2] Step 5:: A total of 0 Radiative lines are calculated, giving now rise to a total of 0 Radiative decay lines. 6) Perform Radiative amplitude computations for up to 7 decay lines (without selection rules): Step 6:: A total of 6 Radiative lines are calculated, giving now rise to a total of 6 Radiative decay lines. 7) Perform Radiative amplitude computations for up to 14 decay lines (without selection rules): >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2] Step 7:: A total of 0 Radiative lines are calculated, giving now rise to a total of 6 Radiative decay lines. 8) Perform Radiative amplitude computations for up to 7 decay lines (without selection rules): Step 8:: A total of 6 Radiative lines are calculated, giving now rise to a total of 12 Radiative decay lines. 9) Perform Radiative amplitude computations for up to 8 decay lines (without selection rules): >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2] Step 9:: A total of 0 Radiative lines are calculated, giving now rise to a total of 12 Radiative decay lines. 10) Perform Radiative amplitude computations for up to 16 decay lines (without selection rules): Step 10:: A total of 10 Radiative lines are calculated, giving now rise to a total of 22 Radiative decay lines. 11) Perform Radiative amplitude computations for up to 8 decay lines (without selection rules): >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2] Step 11:: A total of 0 Radiative lines are calculated, giving now rise to a total of 22 Radiative decay lines. 12) Perform Radiative amplitude computations for up to 56 decay lines (without selection rules): >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2] Step 12:: A total of 35 Radiative lines are calculated, giving now rise to a total of 57 Radiative decay lines. * Write all results to disk; use: JLD2.save(''zzz-cascade-dr-rate-computations-2026-09-11T05.jld'', results) using JLD2 results = JLD2.load(''zzz-cascade-dr-rate-computations-2026-09-11T05.jld'') ... to load the results back from file. Capture against recombination ---------------------------------------------------------- Auger lines from the capture scheme: 16 Auger lines from the recombination scheme: 16 max |rate difference| / max rate: 0.0 distinct final levels of the capture lines: 1 summed capture rate [a.u.]: 0.008391133416277495 testModule_Cascade_DielectronicCapture():: [OK] Test the module Cascade for the RESONANT channels of the ElectronIonizationScheme ... Cascade computation Resonant ionization of Li-like C for a electron-ionization scheme, in JenaAtomicCalculator.Basics.AverageSCA() approach as well as for Z = 6.0 and initial configurations: 1s^2 2s^1 , ... in addition, the following parameters/settings are defined: > cascade scheme: Electron-impact ionization (scheme): electronEnergies: Float64[] excitationFromShells: Shell[1s] excitationToShells: Shell[2p, 3s] lValues: [0, 1, 2, 3] NoExcitations: 1 electronEnergyShift: 0.0 processes: JenaAtomicCalculator.Basics.AbstractProcess[JenaAtomicCalculator.ResonantImpactIonization.SequentialAuger(), JenaAtomicCalculator.ResonantImpactIonization.SimultaneousAuger()] intoShells: Shell[3s] dblAugerOverride: 0.0 > nuclearModel: Fermi nuclear model for Z = 6.0 with mass = 12.18, radius R = 2.4934845703596404 fm and nuclear spin I = 0, dipole moment mu = 0.0, quadrupole moment Q = 0.0 and octupole moment Omega = 0.0. > grid: Radial grid: rnt = 2.0e-5, h = 0.05, hp = 0.02, NoPoints = 770, ntL = 123, ntS = 125, orderL = 7, orderS = 8, nsL = 116, nsS = 117, ... r: [1.7803843479578757e-7, 9.042148844302486e-7, 2.0785627814591006e-6] ... [10.086043470340861, 10.1086427857048, 10.12261742698161] wr: [4.529839856748496e-7, 9.785079055920381e-7, 1.3357759070088927e-6] ... [0.025705858591324907, 0.01883054314699133, 0.008717287247654266] tS: [0.0, 0.0, 0.0] ... [10.126043623549961, 10.126043623549961, 10.126043623549961] > asfSettings: generateScf: true eeInteraction: CoulombInteraction() scField: JenaAtomicCalculator.Basics.DFSField(1.0) startScfFrom: StartFromHydrogenic() scfRoute: JenaAtomicCalculator.Basics.AutomaticRoute() accuracyScf: 1.0e-6 shellSequenceScf: Subshell[] frozenSubshells: Subshell[] gridAccuracy: 0.001 gridStopper: true eeInteractionCI: CoulombInteraction() qedModel : NoneQed() jjLS: false levelSelectionCI: Inactive LevelSelection. (Re-) Define the standard grid with 770 grid points. >>> Sign changed for orbital 2s_1/2 * Configurations and levels for all given initial multiplets of the cascade, relative to the lowest: Configuration: 1s^2 2s^1 -------------------------------------------- Level J Parity Energy [eV] -------------------------------------------- 1 1/2 + 0.000000000000000e+00 -------------------------------------------- * Electron configuration(s) used: (initial part of the) electron-ionization Configuration(s) with 3 electrons: 1s^2 2s^1 av. BE = -588.0 [eV] (1) A total of 1 configuration have been defined for this (initial part of the) electron-ionization cascade, and selected configurations could be removed here: [currently not supported] * Electron configuration(s) used: (inner-shell excited part of the) electron-ionization Configuration(s) with 3 electrons: 1s^1 2s^1 2p^1 av. BE = -311.0 [eV] (1) 1s^1 2s^1 3s^1 av. BE = -303.0 [eV] (2) A total of 2 configuration have been defined for this (inner-shell excited part of the) electron-ionization cascade, and selected configurations could be removed here: [currently not supported] * Electron configuration(s) used: (ionized part of the) electron-ionization Configuration(s) with 2 electrons: 1s^1 2s^1 av. BE = -304.0 [eV] (1) 1s^2 2s^0 av. BE = -568.0 [eV] (2) A total of 2 configuration have been defined for this (ionized part of the) electron-ionization cascade, and selected configurations could be removed here: [currently not supported] * Generate blocks for electron-ionization (excitation-autoionization) computations: In the cascade approach JenaAtomicCalculator.Basics.AverageSCA(), the following assumptions/simplifications are made: + orbitals are generated independently for each block in a Dirac-Fock-Slater potential; + all blocks (multiplets) are generated from single-CSF levels and without configuration mixing; + only the Coulomb interaction is considered for the autoionization. Multiplet computations for 1s^2 2s^1 with 3 electrons ... (Re-) Define the standard grid with 770 grid points. >>> Sign changed for orbital 2s_1/2 and 1 CSF done. Multiplet computations for 1s^1 2s^1 2p^1 with 3 electrons ... (Re-) Define the standard grid with 770 grid points. >>> Sign changed for orbital 2s_1/2 and 7 CSF done. Multiplet computations for 1s^1 2s^1 3s^1 with 3 electrons ... (Re-) Define the standard grid with 770 grid points. >>> Sign changed for orbital 2s_1/2 >>> BOX TOO SMALL: these converged orbitals still carry density where the box ends, so they are >>> cut off rather than decayed: 3s_1/2 reaches 9.34 a.u. of a 10.1 a.u. box (extent/box = 0.922) >>> Use Basics.recommendedGrid(configs, nm) to have the box matched, or Radial.Grid(grid; rbox=..) and 3 CSF done. Multiplet computations for 1s^1 2s^1 with 2 electrons ... (Re-) Define the standard grid with 770 grid points. >>> Sign changed for orbital 2s_1/2 and 2 CSF done. Multiplet computations for 1s^2 2s^0 with 2 electrons ... (Re-) Define the standard grid with 770 grid points. >>> Sign changed for orbital 2s_1/2 and 1 CSF done. * Configuration 'blocks' (multiplets): from the initial configurations of the electron-ionization cascade ------------------------------------------------------------------------------------------------------------------------------------------------------ No. Configurations No. CSF Range of total energies [eV] ------------------------------------------------------------------------------------------------------------------------------------------------------ 1 [He] 2s^1 1 -945.0 ... -945.0 ------------------------------------------------------------------------------------------------------------------------------------------------------ * Configuration 'blocks' (multiplets): from the inner-shell excited configurations of the electron-ionization cascade ------------------------------------------------------------------------------------------------------------------------------------------------------ No. Configurations No. CSF Range of total energies [eV] ------------------------------------------------------------------------------------------------------------------------------------------------------ 1 [Core] 1s^1 2s^1 2p^1 7 -652.0 ... -644.0 2 [Core] 1s^1 2s^1 3s^1 3 -612.0 ... -606.0 ------------------------------------------------------------------------------------------------------------------------------------------------------ * Configuration 'blocks' (multiplets): from the ionized configurations of the electron-ionization cascade ------------------------------------------------------------------------------------------------------------------------------------------------------ No. Configurations No. CSF Range of total energies [eV] ------------------------------------------------------------------------------------------------------------------------------------------------------ 1 [Core] 1s^1 2s^1 2 -583.0 ... -577.0 2 [He] 2s^0 1 -881.0 ... -881.0 ------------------------------------------------------------------------------------------------------------------------------------------------------ * Electron configuration(s) used: (doubly-excited resonances of the) electron-ionization Configuration(s) with 4 electrons: 1s^1 2s^1 2p^1 3s^1 av. BE = -310.0 [eV] (1) 1s^1 2s^1 3s^2 av. BE = -302.0 [eV] (2) A total of 2 configuration have been defined for this (doubly-excited resonances of the) electron-ionization cascade, and selected configurations could be removed here: [currently not supported] * Electron configuration(s) used: (radiative-stabilization part of the) electron-ionization Configuration(s) with 4 electrons: 1s^2 2s^1 3s^1 av. BE = -587.0 [eV] (1) 1s^2 2s^1 2p^1 av. BE = -595.0 [eV] (2) A total of 2 configuration have been defined for this (radiative-stabilization part of the) electron-ionization cascade, and selected configurations could be removed here: [currently not supported] Multiplet computations for 1s^1 2s^1 2p^1 3s^1 with 4 electrons ... (Re-) Define the standard grid with 770 grid points. >>> Sign changed for orbital 2s_1/2 >>> BOX TOO SMALL: these converged orbitals still carry density where the box ends, so they are >>> cut off rather than decayed: 3s_1/2 reaches 9.90 a.u. of a 10.1 a.u. box (extent/box = 0.978) >>> Use Basics.recommendedGrid(configs, nm) to have the box matched, or Radial.Grid(grid; rbox=..) and 14 CSF done. Multiplet computations for 1s^1 2s^1 3s^2 with 4 electrons ... (Re-) Define the standard grid with 770 grid points. >>> Sign changed for orbital 2s_1/2 >>> BOX TOO SMALL: these converged orbitals still carry density where the box ends, so they are >>> cut off rather than decayed: 3s_1/2 reaches 9.73 a.u. of a 10.1 a.u. box (extent/box = 0.961) >>> Use Basics.recommendedGrid(configs, nm) to have the box matched, or Radial.Grid(grid; rbox=..) and 2 CSF done. Multiplet computations for 1s^2 2s^1 3s^1 with 4 electrons ... (Re-) Define the standard grid with 770 grid points. >>> Grid check: these subshells are carried at one of the two hydrogenic charges but not the >>> other, so the box is near its limit for them: 3s_1/2 (bare 4.1e-10, screened 1.1e-03) >>> The present box is r_max = 10.1 a.u.; about 21.0 a.u. would suit them comfortably. >>> Sign changed for orbital 2s_1/2 >>> BOX TOO SMALL: these converged orbitals still carry density where the box ends, so they are >>> cut off rather than decayed: 3s_1/2 reaches 9.95 a.u. of a 10.1 a.u. box (extent/box = 0.983) >>> Use Basics.recommendedGrid(configs, nm) to have the box matched, or Radial.Grid(grid; rbox=..) and 2 CSF done. Multiplet computations for 1s^2 2s^1 2p^1 with 4 electrons ... (Re-) Define the standard grid with 770 grid points. >>> Sign changed for orbital 2s_1/2 and 4 CSF done. * Configuration 'blocks' (multiplets): from the doubly-excited resonances of the electron-ionization cascade ------------------------------------------------------------------------------------------------------------------------------------------------------ No. Configurations No. CSF Range of total energies [eV] ------------------------------------------------------------------------------------------------------------------------------------------------------ 1 [Core] 1s^1 2s^1 2p^1 3s^1 14 -671.0 ... -662.0 2 [Core] 1s^1 2s^1 3s^2 2 -632.0 ... -626.0 ------------------------------------------------------------------------------------------------------------------------------------------------------ * Steps that are defined for the current electron-ionization cascade due to the given approach: -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Step-No Process Initial: No CSF, configuration(s) Final: No CSF, configuration(s) Energies from ... to in [eV] -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 1 Auger 14, [Core] 1s^1 2s^1 2p^1 3s^1 1, [He] 2s^1 274.0 ... 283.0 2 Auger 2, [Core] 1s^1 2s^1 3s^2 1, [He] 2s^1 313.0 ... 319.0 3 Auger 2, [Core] 1s^1 2s^1 3s^2 7, [Core] 1s^1 2s^1 2p^1 12.0 ... 26.0 4 Auger 7, [Core] 1s^1 2s^1 2p^1 1, [He] 2s^0 229.0 ... 237.0 5 Auger 3, [Core] 1s^1 2s^1 3s^1 1, [He] 2s^0 269.0 ... 275.0 6 Radiative 14, [Core] 1s^1 2s^1 2p^1 3s^1 2, [He] 2s^1 3s^1 291.0 ... 301.0 7 Radiative 14, [Core] 1s^1 2s^1 2p^1 3s^1 4, [He] 2s^1 2p^1 310.0 ... 324.0 8 Radiative 2, [Core] 1s^1 2s^1 3s^2 2, [He] 2s^1 3s^1 330.0 ... 337.0 9 Radiative 2, [Core] 1s^1 2s^1 3s^2 4, [He] 2s^1 2p^1 349.0 ... 360.0 -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- * Here, modify the individual steps explicitly in the code, if needed, ...... and just do it !! A total of 9 steps are still defined in the cascade. 1) Perform Auger amplitude computations for up to 14 lines: >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=2.1440e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=8.1486e-01 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9991e-01 and phase phi=2.6846e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9999e-01 and phase phi=1.7062e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=2.6836e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9992e-01 and phase phi=8.1019e-01 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=1.6985e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=2.6786e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9988e-01 and phase phi=8.0339e-01 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9988e-01 and phase phi=2.6763e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=7.9978e-01 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9991e-01 and phase phi=2.6759e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=1.6863e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9988e-01 and phase phi=2.6745e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=1.6832e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=1.6742e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=1.6726e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=2.6699e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9991e-01 and phase phi=7.8910e-01 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=2.6699e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9988e-01 and phase phi=1.6724e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=2.6696e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=1.6718e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=2.6692e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=1.6708e+00 at r=6.2976e+00 a.u. Step 1:: A total of 14 Auger lines are calculated, giving now rise to a total of 14 Auger lines. 2) Perform Auger amplitude computations for up to 2 lines: >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9985e-01 and phase phi=1.0854e-02 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9986e-01 and phase phi=1.0188e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9985e-01 and phase phi=3.1366e+00 at r=6.2976e+00 a.u. Step 2:: A total of 2 Auger lines are calculated, giving now rise to a total of 16 Auger lines. 3) Perform Auger amplitude computations for up to 14 lines: >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7802e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=5.2649e-01 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7802e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.3103e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7802e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.9834e+00 at r=6.2976e+00 a.u. >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7587e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.3214e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7587e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=1.8252e+00 at r=6.2976e+00 a.u. >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7587e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.2769e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7587e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=1.8516e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7587e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=3.1249e+00 at r=6.2976e+00 a.u. >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7802e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.2580e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7802e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0001e+00 and phase phi=1.8876e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7802e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=3.0999e+00 at r=6.2976e+00 a.u. >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7802e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.3283e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7802e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.1072e+00 at r=6.2976e+00 a.u. >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7587e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.3431e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7587e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.1297e+00 at r=6.2976e+00 a.u. >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7802e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.3451e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7802e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.1327e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7802e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.8702e+00 at r=6.2976e+00 a.u. >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7802e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9999e-01 and phase phi=2.6485e+00 at r=6.2976e+00 a.u. >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7587e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=1.7063e+00 at r=6.2976e+00 a.u. >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7587e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.2589e+00 at r=6.2976e+00 a.u. >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7802e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.2944e+00 at r=6.2976e+00 a.u. >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7802e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=1.8281e+00 at r=6.2976e+00 a.u. >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7587e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=1.8295e+00 at r=6.2976e+00 a.u. >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7802e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.3082e+00 at r=6.2976e+00 a.u. Step 3:: A total of 14 Auger lines are calculated, giving now rise to a total of 30 Auger lines. 4) Perform Auger amplitude computations for up to 7 lines: >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=4.4370e-10) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9991e-01 and phase phi=1.6363e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=4.4370e-10) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9993e-01 and phase phi=2.8920e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=4.4370e-10) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9990e-01 and phase phi=5.2288e-01 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=4.4370e-10) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9989e-01 and phase phi=5.1605e-01 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=4.4370e-10) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9989e-01 and phase phi=2.8527e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=4.4370e-10) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9991e-01 and phase phi=2.8513e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=4.4370e-10) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9989e-01 and phase phi=4.9468e-01 at r=6.2976e+00 a.u. Step 4:: A total of 7 Auger lines are calculated, giving now rise to a total of 37 Auger lines. 5) Perform Auger amplitude computations for up to 3 lines: >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=4.4370e-10) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9988e-01 and phase phi=1.9309e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=4.4370e-10) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9988e-01 and phase phi=1.0654e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=4.4370e-10) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=1.0472e+00 at r=6.2976e+00 a.u. Step 5:: A total of 3 Auger lines are calculated, giving now rise to a total of 40 Auger lines. 6) Perform Radiative amplitude computations for up to 28 lines: >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] Step 6:: A total of 18 Radiative lines are calculated, giving now rise to a total of 18 Radiative lines. 7) Perform Radiative amplitude computations for up to 56 lines: Step 7:: A total of 0 Radiative lines are calculated, giving now rise to a total of 18 Radiative lines. 8) Perform Radiative amplitude computations for up to 4 lines: Step 8:: A total of 0 Radiative lines are calculated, giving now rise to a total of 18 Radiative lines. 9) Perform Radiative amplitude computations for up to 8 lines: >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] Step 9:: A total of 0 Radiative lines are calculated, giving now rise to a total of 18 Radiative lines. * 1) Data dictionary for cascade computation: Resonant ionization of Li-like C with 1 initial and 26 generated levels =========================================== * Configurations and levels for all given initial multiplets of the cascade, relative to the lowest: Configuration: 1s^2 2s^1 -------------------------------------------- Level J Parity Energy [eV] -------------------------------------------- 1 1/2 + 0.000000000000000e+00 -------------------------------------------- > Extract and sort the list of levels for the given decay data ... a total of 30 levels were found. > Append 30 (new) levels to 0 levels results in a total of 30 levels (with 0 modified levels) in the list. > Sort a total of 30 levels, and to which all level numbers refer below. Here all charged states are considered together in the overall cascade. Resonance strengths of the resonant electron-capture channels of electron-impact ionization: resonance E(res) [eV] S(sequential) S(simultaneous) S(recombination) sum of branchings -------------------------------------------------------------------------------------------------------------------- 1 0 + 318.9697 1.426404e-05 7.344217e-07 0.000000e+00 1.00000000 2 1 + 313.3518 3.434827e-05 2.232567e-06 0.000000e+00 1.00000000 3 1 - 283.1784 0.000000e+00 2.559230e-06 3.506610e-06 1.00000000 4 1 - 282.9512 0.000000e+00 2.798491e-07 2.577176e-06 1.00000000 5 1 - 282.8114 0.000000e+00 2.066840e-06 8.334293e-06 1.00000000 6 2 - 282.7797 0.000000e+00 1.149818e-06 5.138759e-06 1.00000000 7 0 - 282.7518 0.000000e+00 1.384263e-07 9.398188e-07 1.00000000 8 0 - 282.3836 0.000000e+00 2.543745e-06 3.149579e-06 1.00000000 9 1 - 280.3362 0.000000e+00 4.848064e-06 5.785495e-06 1.00000000 10 1 - 279.6359 0.000000e+00 3.703161e-08 1.568191e-06 1.00000000 11 2 - 279.4357 0.000000e+00 1.291195e-06 7.861204e-06 1.00000000 12 2 - 278.2485 0.000000e+00 4.269781e-07 5.102316e-06 1.00000000 13 0 - 277.0272 0.000000e+00 1.696056e-07 3.650220e-07 1.00000000 14 2 - 275.8958 0.000000e+00 5.780027e-07 0.000000e+00 1.00000000 15 1 - 275.4403 0.000000e+00 9.398068e-07 1.127028e-06 1.00000000 -------------------------------------------------------------------------------------------------------------------- TOTAL over 15 resonances 4.861230e-05 1.999558e-05 4.545549e-05 Strengths are energy-integrated, in atomic units. The last column is the sum of ALL branchings of the resonance and must be 1 to machine precision: it checks the arithmetic, NOT that every decay route was generated. S(recombination) is the dielectronic-recombination strength of the SAME resonances, on the same footing, so that the competition between recombination and ionization can be read off directly. testModule_Cascade_ResonantIonization():: [OK] Test the module Cascade for the EII rate coefficients of the ElectronIonizationScheme ... (Re-) Define the standard grid with 770 grid points. >>> Sign changed for orbital 2s_1/2 * Configurations and levels for all given initial multiplets of the cascade, relative to the lowest: Configuration: 1s^2 2s^1 -------------------------------------------- Level J Parity Energy [eV] -------------------------------------------- 1 1/2 + 0.000000000000000e+00 -------------------------------------------- * Electron configuration(s) used: (initial part of the) electron-ionization Configuration(s) with 3 electrons: 1s^2 2s^1 av. BE = -588.0 [eV] (1) A total of 1 configuration have been defined for this (initial part of the) electron-ionization cascade, and selected configurations could be removed here: [currently not supported] * Electron configuration(s) used: (inner-shell excited part of the) electron-ionization Configuration(s) with 3 electrons: 1s^1 2s^1 2p^1 av. BE = -311.0 [eV] (1) 1s^1 2s^1 3s^1 av. BE = -303.0 [eV] (2) A total of 2 configuration have been defined for this (inner-shell excited part of the) electron-ionization cascade, and selected configurations could be removed here: [currently not supported] * Electron configuration(s) used: (ionized part of the) electron-ionization Configuration(s) with 2 electrons: 1s^1 2s^1 av. BE = -304.0 [eV] (1) 1s^2 2s^0 av. BE = -568.0 [eV] (2) A total of 2 configuration have been defined for this (ionized part of the) electron-ionization cascade, and selected configurations could be removed here: [currently not supported] * Generate blocks for electron-ionization (excitation-autoionization) computations: In the cascade approach JenaAtomicCalculator.Basics.AverageSCA(), the following assumptions/simplifications are made: + orbitals are generated independently for each block in a Dirac-Fock-Slater potential; + all blocks (multiplets) are generated from single-CSF levels and without configuration mixing; + only the Coulomb interaction is considered for the autoionization. Multiplet computations for 1s^2 2s^1 with 3 electrons ... (Re-) Define the standard grid with 770 grid points. >>> Sign changed for orbital 2s_1/2 and 1 CSF done. Multiplet computations for 1s^1 2s^1 2p^1 with 3 electrons ... (Re-) Define the standard grid with 770 grid points. >>> Sign changed for orbital 2s_1/2 and 7 CSF done. Multiplet computations for 1s^1 2s^1 3s^1 with 3 electrons ... (Re-) Define the standard grid with 770 grid points. >>> Sign changed for orbital 2s_1/2 >>> BOX TOO SMALL: these converged orbitals still carry density where the box ends, so they are >>> cut off rather than decayed: 3s_1/2 reaches 9.34 a.u. of a 10.1 a.u. box (extent/box = 0.922) >>> Use Basics.recommendedGrid(configs, nm) to have the box matched, or Radial.Grid(grid; rbox=..) and 3 CSF done. Multiplet computations for 1s^1 2s^1 with 2 electrons ... (Re-) Define the standard grid with 770 grid points. >>> Sign changed for orbital 2s_1/2 and 2 CSF done. Multiplet computations for 1s^2 2s^0 with 2 electrons ... (Re-) Define the standard grid with 770 grid points. >>> Sign changed for orbital 2s_1/2 and 1 CSF done. * Configuration 'blocks' (multiplets): from the initial configurations of the electron-ionization cascade ------------------------------------------------------------------------------------------------------------------------------------------------------ No. Configurations No. CSF Range of total energies [eV] ------------------------------------------------------------------------------------------------------------------------------------------------------ 1 [He] 2s^1 1 -945.0 ... -945.0 ------------------------------------------------------------------------------------------------------------------------------------------------------ * Configuration 'blocks' (multiplets): from the inner-shell excited configurations of the electron-ionization cascade ------------------------------------------------------------------------------------------------------------------------------------------------------ No. Configurations No. CSF Range of total energies [eV] ------------------------------------------------------------------------------------------------------------------------------------------------------ 1 [Core] 1s^1 2s^1 2p^1 7 -652.0 ... -644.0 2 [Core] 1s^1 2s^1 3s^1 3 -612.0 ... -606.0 ------------------------------------------------------------------------------------------------------------------------------------------------------ * Configuration 'blocks' (multiplets): from the ionized configurations of the electron-ionization cascade ------------------------------------------------------------------------------------------------------------------------------------------------------ No. Configurations No. CSF Range of total energies [eV] ------------------------------------------------------------------------------------------------------------------------------------------------------ 1 [Core] 1s^1 2s^1 2 -583.0 ... -577.0 2 [He] 2s^0 1 -881.0 ... -881.0 ------------------------------------------------------------------------------------------------------------------------------------------------------ * Electron configuration(s) used: (doubly-excited resonances of the) electron-ionization Configuration(s) with 4 electrons: 1s^1 2s^1 2p^1 3s^1 av. BE = -310.0 [eV] (1) 1s^1 2s^1 3s^2 av. BE = -302.0 [eV] (2) A total of 2 configuration have been defined for this (doubly-excited resonances of the) electron-ionization cascade, and selected configurations could be removed here: [currently not supported] * Electron configuration(s) used: (radiative-stabilization part of the) electron-ionization Configuration(s) with 4 electrons: 1s^2 2s^1 3s^1 av. BE = -587.0 [eV] (1) 1s^2 2s^1 2p^1 av. BE = -595.0 [eV] (2) A total of 2 configuration have been defined for this (radiative-stabilization part of the) electron-ionization cascade, and selected configurations could be removed here: [currently not supported] Multiplet computations for 1s^1 2s^1 2p^1 3s^1 with 4 electrons ... (Re-) Define the standard grid with 770 grid points. >>> Sign changed for orbital 2s_1/2 >>> BOX TOO SMALL: these converged orbitals still carry density where the box ends, so they are >>> cut off rather than decayed: 3s_1/2 reaches 9.90 a.u. of a 10.1 a.u. box (extent/box = 0.978) >>> Use Basics.recommendedGrid(configs, nm) to have the box matched, or Radial.Grid(grid; rbox=..) and 14 CSF done. Multiplet computations for 1s^1 2s^1 3s^2 with 4 electrons ... (Re-) Define the standard grid with 770 grid points. >>> Sign changed for orbital 2s_1/2 >>> BOX TOO SMALL: these converged orbitals still carry density where the box ends, so they are >>> cut off rather than decayed: 3s_1/2 reaches 9.73 a.u. of a 10.1 a.u. box (extent/box = 0.961) >>> Use Basics.recommendedGrid(configs, nm) to have the box matched, or Radial.Grid(grid; rbox=..) and 2 CSF done. Multiplet computations for 1s^2 2s^1 3s^1 with 4 electrons ... (Re-) Define the standard grid with 770 grid points. >>> Grid check: these subshells are carried at one of the two hydrogenic charges but not the >>> other, so the box is near its limit for them: 3s_1/2 (bare 4.1e-10, screened 1.1e-03) >>> The present box is r_max = 10.1 a.u.; about 21.0 a.u. would suit them comfortably. >>> Sign changed for orbital 2s_1/2 >>> BOX TOO SMALL: these converged orbitals still carry density where the box ends, so they are >>> cut off rather than decayed: 3s_1/2 reaches 9.95 a.u. of a 10.1 a.u. box (extent/box = 0.983) >>> Use Basics.recommendedGrid(configs, nm) to have the box matched, or Radial.Grid(grid; rbox=..) and 2 CSF done. Multiplet computations for 1s^2 2s^1 2p^1 with 4 electrons ... (Re-) Define the standard grid with 770 grid points. >>> Sign changed for orbital 2s_1/2 and 4 CSF done. * Configuration 'blocks' (multiplets): from the doubly-excited resonances of the electron-ionization cascade ------------------------------------------------------------------------------------------------------------------------------------------------------ No. Configurations No. CSF Range of total energies [eV] ------------------------------------------------------------------------------------------------------------------------------------------------------ 1 [Core] 1s^1 2s^1 2p^1 3s^1 14 -671.0 ... -662.0 2 [Core] 1s^1 2s^1 3s^2 2 -632.0 ... -626.0 ------------------------------------------------------------------------------------------------------------------------------------------------------ * Steps that are defined for the current electron-ionization cascade due to the given approach: -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Step-No Process Initial: No CSF, configuration(s) Final: No CSF, configuration(s) Energies from ... to in [eV] -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- 1 Auger 14, [Core] 1s^1 2s^1 2p^1 3s^1 1, [He] 2s^1 274.0 ... 283.0 2 Auger 2, [Core] 1s^1 2s^1 3s^2 1, [He] 2s^1 313.0 ... 319.0 3 Auger 2, [Core] 1s^1 2s^1 3s^2 7, [Core] 1s^1 2s^1 2p^1 12.0 ... 26.0 4 Auger 7, [Core] 1s^1 2s^1 2p^1 1, [He] 2s^0 229.0 ... 237.0 5 Auger 3, [Core] 1s^1 2s^1 3s^1 1, [He] 2s^0 269.0 ... 275.0 6 Radiative 14, [Core] 1s^1 2s^1 2p^1 3s^1 2, [He] 2s^1 3s^1 291.0 ... 301.0 7 Radiative 14, [Core] 1s^1 2s^1 2p^1 3s^1 4, [He] 2s^1 2p^1 310.0 ... 324.0 8 Radiative 2, [Core] 1s^1 2s^1 3s^2 2, [He] 2s^1 3s^1 330.0 ... 337.0 9 Radiative 2, [Core] 1s^1 2s^1 3s^2 4, [He] 2s^1 2p^1 349.0 ... 360.0 -------------------------------------------------------------------------------------------------------------------------------------------------------------------------- * Here, modify the individual steps explicitly in the code, if needed, ...... and just do it !! A total of 9 steps are still defined in the cascade. 1) Perform Auger amplitude computations for up to 14 lines: >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=2.1440e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=8.1486e-01 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9991e-01 and phase phi=2.6846e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9999e-01 and phase phi=1.7062e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=2.6836e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9992e-01 and phase phi=8.1019e-01 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=1.6985e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=2.6786e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9988e-01 and phase phi=8.0339e-01 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9988e-01 and phase phi=2.6763e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=7.9978e-01 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9991e-01 and phase phi=2.6759e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=1.6863e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9988e-01 and phase phi=2.6745e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=1.6832e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=1.6742e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=1.6726e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=2.6699e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9991e-01 and phase phi=7.8910e-01 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=2.6699e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9988e-01 and phase phi=1.6724e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=2.6696e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=1.6718e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=2.6692e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=1.6708e+00 at r=6.2976e+00 a.u. Step 1:: A total of 14 Auger lines are calculated, giving now rise to a total of 14 Auger lines. 2) Perform Auger amplitude computations for up to 2 lines: >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9985e-01 and phase phi=1.0854e-02 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9986e-01 and phase phi=1.0188e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=9.0821e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9985e-01 and phase phi=3.1366e+00 at r=6.2976e+00 a.u. Step 2:: A total of 2 Auger lines are calculated, giving now rise to a total of 16 Auger lines. 3) Perform Auger amplitude computations for up to 14 lines: >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7802e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=5.2649e-01 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7802e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.3103e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7802e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.9834e+00 at r=6.2976e+00 a.u. >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7587e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.3214e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7587e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=1.8252e+00 at r=6.2976e+00 a.u. >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7587e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.2769e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7587e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=1.8516e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7587e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=3.1249e+00 at r=6.2976e+00 a.u. >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7802e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.2580e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7802e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0001e+00 and phase phi=1.8876e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7802e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=3.0999e+00 at r=6.2976e+00 a.u. >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7802e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.3283e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7802e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.1072e+00 at r=6.2976e+00 a.u. >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7587e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.3431e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7587e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.1297e+00 at r=6.2976e+00 a.u. >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7802e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.3451e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7802e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.1327e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7802e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.8702e+00 at r=6.2976e+00 a.u. >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7802e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9999e-01 and phase phi=2.6485e+00 at r=6.2976e+00 a.u. >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7587e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=1.7063e+00 at r=6.2976e+00 a.u. >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7587e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.2589e+00 at r=6.2976e+00 a.u. >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7802e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.2944e+00 at r=6.2976e+00 a.u. >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7802e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=1.8281e+00 at r=6.2976e+00 a.u. >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7587e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=1.8295e+00 at r=6.2976e+00 a.u. >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] >> Radial potential with effective charge Zbar=3.0000e+00 (Delta-Zbar=6.7802e-06) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=1.0000e+00 and phase phi=2.3082e+00 at r=6.2976e+00 a.u. Step 3:: A total of 14 Auger lines are calculated, giving now rise to a total of 30 Auger lines. 4) Perform Auger amplitude computations for up to 7 lines: >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=4.4370e-10) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9991e-01 and phase phi=1.6363e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=4.4370e-10) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9993e-01 and phase phi=2.8920e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=4.4370e-10) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9990e-01 and phase phi=5.2288e-01 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=4.4370e-10) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9989e-01 and phase phi=5.1605e-01 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=4.4370e-10) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9989e-01 and phase phi=2.8527e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=4.4370e-10) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9991e-01 and phase phi=2.8513e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=4.4370e-10) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9989e-01 and phase phi=4.9468e-01 at r=6.2976e+00 a.u. Step 4:: A total of 7 Auger lines are calculated, giving now rise to a total of 37 Auger lines. 5) Perform Auger amplitude computations for up to 3 lines: >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=4.4370e-10) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9988e-01 and phase phi=1.9309e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=4.4370e-10) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9988e-01 and phase phi=1.0654e+00 at r=6.2976e+00 a.u. >> Radial potential with effective charge Zbar=4.0000e+00 (Delta-Zbar=4.4370e-10) at r=1.0123e+01 a.u. >> Pure-sine normalized continuum orbital with normalization constant N=9.9987e-01 and phase phi=1.0472e+00 at r=6.2976e+00 a.u. Step 5:: A total of 3 Auger lines are calculated, giving now rise to a total of 40 Auger lines. 6) Perform Radiative amplitude computations for up to 28 lines: >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] Step 6:: A total of 18 Radiative lines are calculated, giving now rise to a total of 18 Radiative lines. 7) Perform Radiative amplitude computations for up to 56 lines: Step 7:: A total of 0 Radiative lines are calculated, giving now rise to a total of 18 Radiative lines. 8) Perform Radiative amplitude computations for up to 4 lines: Step 8:: A total of 0 Radiative lines are calculated, giving now rise to a total of 18 Radiative lines. 9) Perform Radiative amplitude computations for up to 8 lines: >>> Extended subshells from two basis = Subshell[1s_1/2, 2s_1/2, 2p_1/2, 2p_3/2, 3s_1/2] Step 9:: A total of 0 Radiative lines are calculated, giving now rise to a total of 18 Radiative lines. * 1) Data dictionary for cascade computation: Resonant ionization of Li-like C with 1 initial and 26 generated levels =========================================== * Configurations and levels for all given initial multiplets of the cascade, relative to the lowest: Configuration: 1s^2 2s^1 -------------------------------------------- Level J Parity Energy [eV] -------------------------------------------- 1 1/2 + 0.000000000000000e+00 -------------------------------------------- > Extract and sort the list of levels for the given decay data ... a total of 30 levels were found. > Append 30 (new) levels to 0 levels results in a total of 30 levels (with 0 modified levels) in the list. > Sort a total of 30 levels, and to which all level numbers refer below. Here all charged states are considered together in the overall cascade. Electron-impact ionization plasma rate coefficients alpha^EII (T), Babushkin gauge: ---------------------------------------------------------------------------------------------------------------------- T [K] kT [eV] alpha(resonant) alpha(exc-autoion) alpha(direct) alpha(TOTAL) [cm^3/s] [cm^3/s] [cm^3/s] [cm^3/s] ---------------------------------------------------------------------------------------------------------------------- 3.0000e+05 25.852 6.775083e-17 0.000000e+00 not avail. 6.775083e-17 1.0000e+06 86.173 3.848313e-14 0.000000e+00 not avail. 3.848313e-14 2.0000e+06 172.347 7.999944e-14 0.000000e+00 not avail. 7.999944e-14 5.0000e+06 430.867 5.880680e-14 0.000000e+00 not avail. 5.880680e-14 1.0000e+07 861.734 2.968638e-14 0.000000e+00 not avail. 2.968638e-14 3.0000e+07 2585.203 7.245381e-15 0.000000e+00 not avail. 7.245381e-15 ---------------------------------------------------------------------------------------------------------------------- alpha(direct) is NOT AVAILABLE and is shown as absent rather than as zero. There is no Cascade.perform for ImpactIonizationScheme, so no cascade produces the direct lines; for a neutral or near-neutral target the direct channel is normally the LARGEST of the three, and the TOTAL above is therefore a lower bound on the ionization rate, not the ionization rate. Set directCharge and directConfig to add a semi-empirical Lotz estimate of it. For comparison, the DIELECTRONIC RECOMBINATION rate coefficient of the SAME resonances, i.e. the competing fate of each capture, on the same footing: T [K] alpha^DR [cm^3/s] alpha^res(ion) / alpha^DR 3.0000e+05 9.432196e-17 0.7183 1.0000e+06 3.121866e-14 1.2327 2.0000e+06 5.637217e-14 1.4191 5.0000e+06 3.794027e-14 1.5500 1.0000e+07 1.858697e-14 1.5972 3.0000e+07 4.445940e-15 1.6297 SHAPE CHECK on alpha^res(T). With alpha ~ T^(-3/2) E exp(-E/T) the maximum sits at kT = 2E/3 exactly. This checks the FOLD, not the resonances: it fails if the exponent, the sign of the exponential or the temperature conversion is wrong, but NOT if the resonances sit at the wrong energies, since prediction and curve are built from the same ones. Read E below against the ionization threshold you expect -- that comparison is yours to make, not the code's. strength-weighted mean resonance energy E = 306.555 eV predicted maximum at kT = 204.370 eV largest tabulated value falls at kT = 172.347 eV bracketing grid points 172.347 and 430.867 eV -> consistent: the tabulated maximum is one of the two points bracketing kT = 2E/3. No impact-excitation lines are present in these cascade data, so alpha(exc-autoion) is structurally zero rather than small. Add Basics.ImpactExcAuto() to the scheme's processes to compute that channel. ---------------------------------------------------------------------------------------------------------------------- testModule_Cascade_EiiRateCoefficients():: [OK] Test the module Cascade for Simulations ... * 1) Data dictionary for cascade computation: Cascade after neon 1s --> 3p excitation with 4 initial and 63 generated levels =========================================== * Configurations and levels for all given initial multiplets of the cascade, relative to the lowest: Configuration: 1s^1 2s^2 2p^6 3p^1 -------------------------------------------- Level J Parity Energy [eV] -------------------------------------------- 1 0 - 0.000000000000000e+00 2 1 - 9.463493096159282e-04 3 2 - 2.904442058333230e-03 4 1 - 8.865195746917943e-02 -------------------------------------------- > Extract and sort the list of levels for the given decay data ... a total of 63 levels were found. > Append 63 (new) levels to 0 levels results in a total of 63 levels (with 0 modified levels) in the list. > Sort a total of 63 levels, and to which all level numbers refer below. Here all charged states are considered together in the overall cascade. > Assign an initial occupation for given level numbers. * Initial level occupation: --------------------------------------------------------------------- No. electrons Lev-No J^P Energy [eV] Rel. occ. --------------------------------------------------------------------- 10 1 1 - -2.634272e+03 2.00000e+00 10 2 1 - -2.634304e+03 1.00000e+00 10 3 2 - -2.634330e+03 5.00000e-01 10 4 0 - -2.634333e+03 0.00000e+00 9 5 3/2 - -3.384232e+03 0.00000e+00 9 6 1/2 - -3.384239e+03 0.00000e+00 9 7 1/2 + -3.412810e+03 0.00000e+00 9 8 3/2 + -3.413021e+03 0.00000e+00 9 9 3/2 + -3.413066e+03 0.00000e+00 9 10 5/2 + -3.413077e+03 0.00000e+00 9 11 1/2 + -3.413082e+03 0.00000e+00 9 12 1/2 + -3.416656e+03 0.00000e+00 9 13 1/2 + -3.416938e+03 0.00000e+00 9 14 3/2 + -3.416957e+03 0.00000e+00 9 15 3/2 + -3.416987e+03 0.00000e+00 9 16 5/2 + -3.416987e+03 0.00000e+00 9 17 1/2 + -3.420529e+03 0.00000e+00 9 18 1/2 + -3.420883e+03 0.00000e+00 9 19 3/2 + -3.420975e+03 0.00000e+00 9 20 5/2 + -3.420998e+03 0.00000e+00 9 21 3/2 + -3.421055e+03 0.00000e+00 9 22 5/2 + -3.421058e+03 0.00000e+00 9 23 3/2 + -3.421115e+03 0.00000e+00 9 24 7/2 + -3.421150e+03 0.00000e+00 9 25 3/2 - -3.442610e+03 0.00000e+00 9 26 1/2 + -3.442620e+03 0.00000e+00 9 27 1/2 - -3.442717e+03 0.00000e+00 10 28 1 - -3.444833e+03 0.00000e+00 10 29 1 - -3.444878e+03 0.00000e+00 10 30 2 - -3.444916e+03 0.00000e+00 10 31 0 - -3.444919e+03 0.00000e+00 9 32 1/2 - -3.445101e+03 0.00000e+00 9 33 3/2 - -3.445292e+03 0.00000e+00 9 34 1/2 - -3.445480e+03 0.00000e+00 9 35 3/2 - -3.445704e+03 0.00000e+00 9 36 5/2 - -3.445891e+03 0.00000e+00 9 37 5/2 - -3.445974e+03 0.00000e+00 9 38 3/2 - -3.445984e+03 0.00000e+00 9 39 7/2 - -3.445991e+03 0.00000e+00 9 40 3/2 - -3.446582e+03 0.00000e+00 9 41 5/2 - -3.447173e+03 0.00000e+00 9 42 7/2 - -3.447208e+03 0.00000e+00 9 43 5/2 - -3.447208e+03 0.00000e+00 9 44 1/2 - -3.447208e+03 0.00000e+00 9 45 3/2 - -3.447215e+03 0.00000e+00 9 46 1/2 - -3.447906e+03 0.00000e+00 9 47 3/2 - -3.448033e+03 0.00000e+00 9 48 3/2 - -3.448139e+03 0.00000e+00 9 49 5/2 - -3.448232e+03 0.00000e+00 9 50 1/2 - -3.448246e+03 0.00000e+00 9 51 1/2 - -3.473863e+03 0.00000e+00 9 52 3/2 - -3.473925e+03 0.00000e+00 10 53 0 + -3.475396e+03 0.00000e+00 10 54 0 + -3.475699e+03 0.00000e+00 10 55 2 + -3.476132e+03 0.00000e+00 10 56 2 + -3.476144e+03 0.00000e+00 10 57 1 + -3.476178e+03 0.00000e+00 10 58 1 + -3.476181e+03 0.00000e+00 10 59 2 + -3.476209e+03 0.00000e+00 10 60 1 + -3.476243e+03 0.00000e+00 10 61 1 + -3.476265e+03 0.00000e+00 10 62 3 + -3.476265e+03 0.00000e+00 10 63 0 + -3.480005e+03 0.00000e+00 --------------------------------------------------------------------- * Probability propagation through 63 levels of the cascade: 1-th round ... has propagated a total of 3.5 level occupation. 2-th round ... has propagated a total of 2.6235058154773307 level occupation. 3-th round ... has propagated a total of 0.868638104116263 level occupation. 4-th round ... has propagated a total of 0.0 level occupation. (Final) Ion distribution for the cascade: Simulation of the neon 1s^-1 3p decay ------------------------------- No. electrons Rel. occ. ------------------------------- 10 1.04042e-01 9 3.39596e+00 ------------------------------- Total distributed probability: 3.50000e+00 testModule_Cascade-Simulation():: [OK] Test the module Empirical ... Gauss-Legendre grid with 96 mesh points from t = 0.0 ... 11.024796744256395. Gauss-Legendre grid with 96 mesh points from t = 0.0 ... 11.024796744256395. Gauss-Legendre grid with 96 mesh points from t = 0.0 ... 11.024796744256395. Gauss-Legendre grid with 96 mesh points from t = 0.0 ... 11.024796744256395. Gauss-Legendre grid with 96 mesh points from t = 0.0 ... 0.11024796744256396. Gauss-Legendre grid with 96 mesh points from t = 0.7937853655864605 ... 11.818582109842856. (Re-) Define the standard grid with 1645 grid points. >>> include Configuration: 1s_1/2^2 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -2.00010650e+00 -2.00010651e+00 +6.88283905e-09 2 2s_1/2 -5.00033284e-01 -5.00033286e-01 +3.45901041e-09 3 3s_1/2 -2.22228824e-01 -2.22234057e-01 +2.35464281e-05 4 4s_1/2 -1.22226110e-01 -1.25005409e-01 +2.27389904e-02 5 5s_1/2 -4.43335680e-02 -8.00028971e-02 +8.04567075e-01 6 6s_1/2 +6.24978483e-02 -5.55572814e-02 +1.88894711e+00 7 7s_1/2 +1.99935432e-01 -4.08174356e-02 +1.20415309e+00 : : 236 236s_1/2 +1.88735775e+08 -3.59092535e-05 +1.00000000e+00 237 237s_1/2 +3.97399899e+08 -3.56068593e-05 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -3.2096153e-01; self-cons'cy = 7.2344e-01 [1.0000e+02 for sym-block kappa = -1] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -6.2824977e-01; self-cons'cy = 3.2373e-01 [3.2373e-01 for sym-block kappa = -1] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -5.2259159e-01; self-cons'cy = 9.1810e-02 [1.7756e-01 for sym-block kappa = -1] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -5.1511788e-01; self-cons'cy = 7.2021e-03 [2.0414e-02 for sym-block kappa = -1] Iteration 5 for symmetries ... 1s_1/2:: en [a.u.] = -5.1690078e-01; self-cons'cy = 1.7276e-03 [6.1805e-03 for sym-block kappa = -1] Iteration 6 for symmetries ... 1s_1/2:: en [a.u.] = -5.1695834e-01; self-cons'cy = 5.5673e-05 [7.5752e-05 for sym-block kappa = -1] Iteration 7 for symmetries ... 1s_1/2:: en [a.u.] = -5.1696140e-01; self-cons'cy = 2.9650e-06 [2.9650e-06 for sym-block kappa = -1] Iteration 8 for symmetries ... 1s_1/2:: en [a.u.] = -5.1696137e-01; self-cons'cy = 2.6546e-08 [2.8912e-08 for sym-block kappa = -1] >> Radial box: box 20.0 a.u.; outermost orbital reaches 6.86 a.u., largest extent/box = 0.343 (1s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 0^+ ... ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 0 + -2.857968229065e+00 -7.776927671399e+01 -7.776927671399e+01 0.000000000e+00 0.000000000e+00 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=4.3852e-01, kappa=1 [mpt=1634, r[mtp]=1.9856e+01, smallest eigenvalue=-7.4853e-10]. >> Radial potential with effective charge Zbar=3.3547e-07 (Delta-Zbar=3.1172e-07) at r=2.0029e+01 a.u. >> Normalization with Bessel functions: r = 19.85587901829766, iPhase = 0.7307334525356417, cPhase = 0.0 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=4.3852e-01, kappa=-2 [mpt=1634, r[mtp]=1.9856e+01, smallest eigenvalue=-5.8753e-10]. >> Radial potential with effective charge Zbar=3.3547e-07 (Delta-Zbar=3.1172e-07) at r=2.0029e+01 a.u. >> Normalization with Bessel functions: r = 19.85587901829766, iPhase = 0.7306770158439075, cPhase = 0.0 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.1580e+00, kappa=1 [mpt=1634, r[mtp]=1.9856e+01, smallest eigenvalue=-1.6067e-10]. >> Radial potential with effective charge Zbar=3.3547e-07 (Delta-Zbar=3.1172e-07) at r=2.0029e+01 a.u. >> Normalization with Bessel functions: r = 19.85587901829766, iPhase = 0.6918925319160825, cPhase = 0.0 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.1580e+00, kappa=-2 [mpt=1634, r[mtp]=1.9856e+01, smallest eigenvalue=-4.9553e-11]. >> Radial potential with effective charge Zbar=3.3547e-07 (Delta-Zbar=3.1172e-07) at r=2.0029e+01 a.u. >> Normalization with Bessel functions: r = 19.85587901829766, iPhase = 0.691745878664325, cPhase = 0.0 (Re-) Define the standard grid with 301 grid points. >>> include Configuration: 1s_1/2^2 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -2.00010651e+00 -2.00010651e+00 +3.53961484e-09 2 2s_1/2 -5.00032011e-01 -5.00033286e-01 +2.55047046e-06 3 3s_1/2 -2.18014815e-01 -2.22234057e-01 +1.93530065e-02 4 4s_1/2 -4.92302279e-02 -1.25005409e-01 +1.53920029e+00 5 5s_1/2 +1.85613495e-01 -8.00028971e-02 +1.43101875e+00 6 6s_1/2 +5.02599803e-01 -5.55572814e-02 +1.11053980e+00 7 7s_1/2 +1.01570514e+00 -4.08174356e-02 +1.04018630e+00 : : 44 44s_1/2 +1.88725108e+08 -1.03306277e-03 +1.00000000e+00 45 45s_1/2 +3.97384297e+08 -9.87658918e-04 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -3.2066125e-01; self-cons'cy = 7.2366e-01 [1.0000e+02 for sym-block kappa = -1] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -6.2819539e-01; self-cons'cy = 3.2411e-01 [3.2411e-01 for sym-block kappa = -1] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -5.2180017e-01; self-cons'cy = 9.2518e-02 [1.4804e-01 for sym-block kappa = -1] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -5.1509515e-01; self-cons'cy = 6.4664e-03 [1.4704e-02 for sym-block kappa = -1] Iteration 5 for symmetries ... 1s_1/2:: en [a.u.] = -5.1670052e-01; self-cons'cy = 1.5559e-03 [4.0570e-03 for sym-block kappa = -1] Iteration 6 for symmetries ... 1s_1/2:: en [a.u.] = -5.1673099e-01; self-cons'cy = 2.9477e-05 [3.8893e-05 for sym-block kappa = -1] Iteration 7 for symmetries ... 1s_1/2:: en [a.u.] = -5.1673184e-01; self-cons'cy = 8.2664e-07 [8.2664e-07 for sym-block kappa = -1] >> Radial box: box 13.0 a.u.; outermost orbital reaches 6.85 a.u., largest extent/box = 0.527 (1s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 0^+ ... ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 0 + -2.857951537357e+00 -7.776882250946e+01 -7.776882250946e+01 0.000000000e+00 0.000000000e+00 (Re-) Define the standard grid with 1645 grid points. >>> include Configuration: 1s_1/2^2 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -2.00010650e+00 -2.00010651e+00 +6.88283905e-09 2 2s_1/2 -5.00033284e-01 -5.00033286e-01 +3.45901041e-09 3 3s_1/2 -2.22228824e-01 -2.22234057e-01 +2.35464281e-05 4 4s_1/2 -1.22226110e-01 -1.25005409e-01 +2.27389904e-02 5 5s_1/2 -4.43335680e-02 -8.00028971e-02 +8.04567075e-01 6 6s_1/2 +6.24978483e-02 -5.55572814e-02 +1.88894711e+00 7 7s_1/2 +1.99935432e-01 -4.08174356e-02 +1.20415309e+00 : : 236 236s_1/2 +1.88735775e+08 -3.59092535e-05 +1.00000000e+00 237 237s_1/2 +3.97399899e+08 -3.56068593e-05 +1.00000000e+00 ----------------------------------------------------------------------------- Iteration 1 for symmetries ... 1s_1/2:: en [a.u.] = -3.2096153e-01; self-cons'cy = 7.2344e-01 [1.0000e+02 for sym-block kappa = -1] Iteration 2 for symmetries ... 1s_1/2:: en [a.u.] = -6.2824977e-01; self-cons'cy = 3.2373e-01 [3.2373e-01 for sym-block kappa = -1] Iteration 3 for symmetries ... 1s_1/2:: en [a.u.] = -5.2259159e-01; self-cons'cy = 9.1810e-02 [1.7756e-01 for sym-block kappa = -1] Iteration 4 for symmetries ... 1s_1/2:: en [a.u.] = -5.1511788e-01; self-cons'cy = 7.2021e-03 [2.0414e-02 for sym-block kappa = -1] Iteration 5 for symmetries ... 1s_1/2:: en [a.u.] = -5.1690078e-01; self-cons'cy = 1.7276e-03 [6.1805e-03 for sym-block kappa = -1] Iteration 6 for symmetries ... 1s_1/2:: en [a.u.] = -5.1695834e-01; self-cons'cy = 5.5673e-05 [7.5752e-05 for sym-block kappa = -1] Iteration 7 for symmetries ... 1s_1/2:: en [a.u.] = -5.1696140e-01; self-cons'cy = 2.9650e-06 [2.9650e-06 for sym-block kappa = -1] Iteration 8 for symmetries ... 1s_1/2:: en [a.u.] = -5.1696137e-01; self-cons'cy = 2.6546e-08 [2.8912e-08 for sym-block kappa = -1] >> Radial box: box 20.0 a.u.; outermost orbital reaches 6.86 a.u., largest extent/box = 0.343 (1s_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 0^+ ... ... done. Level energies: Level J Parity Total [Hartree] Total [eV] Total [eV] To lower [eV] To lowest [eV] 1 0 + -2.857968229065e+00 -7.776927671399e+01 -7.776927671399e+01 0.000000000e+00 0.000000000e+00 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.6520e-02, kappa=1 [mpt=1634, r[mtp]=1.9856e+01, smallest eigenvalue=-5.8461e-11]. >> Radial potential with effective charge Zbar=3.3547e-07 (Delta-Zbar=3.1172e-07) at r=2.0029e+01 a.u. >> Normalization with Bessel functions: r = 19.85587901829766, iPhase = 0.21332290217512956, cPhase = 0.0 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.6520e-02, kappa=-2 [mpt=1634, r[mtp]=1.9856e+01, smallest eigenvalue=-3.0849e-10]. >> Radial potential with effective charge Zbar=3.3547e-07 (Delta-Zbar=3.1172e-07) at r=2.0029e+01 a.u. >> Normalization with Bessel functions: r = 19.85587901829766, iPhase = 0.213315650828184, cPhase = 0.0 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.6726e-01, kappa=1 [mpt=1634, r[mtp]=1.9856e+01, smallest eigenvalue=-5.8168e-10]. >> Radial potential with effective charge Zbar=3.3547e-07 (Delta-Zbar=3.1172e-07) at r=2.0029e+01 a.u. >> Normalization with Bessel functions: r = 19.85587901829766, iPhase = 0.7199667473101672, cPhase = 0.0 >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: >> Continuum B-spline-Galerkin orbital for energy=3.6726e-01, kappa=-2 [mpt=1634, r[mtp]=1.9856e+01, smallest eigenvalue=-5.9796e-10]. >> Radial potential with effective charge Zbar=3.3547e-07 (Delta-Zbar=3.1172e-07) at r=2.0029e+01 a.u. >> Normalization with Bessel functions: r = 19.85587901829766, iPhase = 0.7199152042692991, cPhase = 0.0 Gauss-Legendre grid with 96 mesh points from t = 0.9040333330290246 ... 6.416431705157223. Gauss-Legendre grid with 96 mesh points from t = 0.375 ... 2.5799593488512795. Gauss-Legendre grid with 96 mesh points from t = 0.49979078573962327 ... 1.602270460165263. ┌ Warning: No tabulated binding energy for Z = 1.0 and 2s in JenaAtomicCalculator.PeriodicTable.XrayDataBooklet(), and 2s is not the outermost shell of a neutral atom either, so the first ionization potential does not apply; a Slater-screened hydrogenic estimate is used (exact for Rydberg shells, but it can err by tens of percent for a VALENCE shell, in either direction; this warning is shown at most 5 times). └ @ JenaAtomicCalculator.Empirical ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-Empirical-inc-plasma-rates.jl:172 ┌ Warning: No tabulated binding energy for Z = 1.0 and 2p in JenaAtomicCalculator.PeriodicTable.XrayDataBooklet(), and 2p is not the outermost shell of a neutral atom either, so the first ionization potential does not apply; a Slater-screened hydrogenic estimate is used (exact for Rydberg shells, but it can err by tens of percent for a VALENCE shell, in either direction; this warning is shown at most 5 times). └ @ JenaAtomicCalculator.Empirical ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-Empirical-inc-plasma-rates.jl:172 ┌ Warning: No tabulated binding energy for Z = 1.0 and 3s in JenaAtomicCalculator.PeriodicTable.XrayDataBooklet(), and 3s is not the outermost shell of a neutral atom either, so the first ionization potential does not apply; a Slater-screened hydrogenic estimate is used (exact for Rydberg shells, but it can err by tens of percent for a VALENCE shell, in either direction; this warning is shown at most 5 times). └ @ JenaAtomicCalculator.Empirical ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-Empirical-inc-plasma-rates.jl:172 ┌ Warning: No tabulated binding energy for Z = 1.0 and 3p in JenaAtomicCalculator.PeriodicTable.XrayDataBooklet(), and 3p is not the outermost shell of a neutral atom either, so the first ionization potential does not apply; a Slater-screened hydrogenic estimate is used (exact for Rydberg shells, but it can err by tens of percent for a VALENCE shell, in either direction; this warning is shown at most 5 times). └ @ JenaAtomicCalculator.Empirical ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-Empirical-inc-plasma-rates.jl:172 ┌ Warning: No tabulated binding energy for Z = 1.0 and 3d in JenaAtomicCalculator.PeriodicTable.XrayDataBooklet(), and 3d is not the outermost shell of a neutral atom either, so the first ionization potential does not apply; a Slater-screened hydrogenic estimate is used (exact for Rydberg shells, but it can err by tens of percent for a VALENCE shell, in either direction; this warning is shown at most 5 times). └ @ JenaAtomicCalculator.Empirical ~/.julia/packages/JenaAtomicCalculator/uqd8X/src/module-Empirical-inc-plasma-rates.jl:172 Gauss-Legendre grid with 96 mesh points from t = 0.37479078573962327 ... 5.887189157867821. Make the comparison with approved data for ... test-Empirical-new.sum testModule_Empirical():: [OK] Test the module ImpactIonization ... >> Generated shell list Shell[1s] (Re-) Define the standard grid with 896 grid points. >>> include Configuration: 1s_1/2^2 (Re-) Define a new standard subshell list. > Start SCF process with hydrogenic orbitals. >> (Re-) Define a storage array for dealing with single-electron TTp B-spline matrices: ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 1s_1/2 -2.00010650e+00 -2.00010651e+00 +6.95265548e-09 2 2s_1/2 -4.99919357e-01 -5.00033286e-01 +2.27894769e-04 3 3s_1/2 -1.90388881e-01 -2.22234057e-01 +1.67263846e-01 4 4s_1/2 +1.10508486e-01 -1.25005409e-01 +2.13118380e+00 5 5s_1/2 +5.43108663e-01 -8.00028971e-02 +1.14730551e+00 6 6s_1/2 +1.10018160e+00 -5.55572814e-02 +1.05049828e+00 7 7s_1/2 +1.77621083e+00 -4.08174356e-02 +1.02298006e+00 : : 129 129s_1/2 +3.76772641e+07 -1.20185284e-04 +1.00000000e+00 130 130s_1/2 +7.94084122e+07 -1.18343387e-04 +1.00000000e+00 ----------------------------------------------------------------------- PkgEval terminated after 1836.38s: test log exceeded the size limit