Package evaluation to test JenaAtomicCalculator on Julia 1.14.0-DEV.3141 (fbd24f51d0*) started at 2026-09-09T05:50:05.684 ################################################################################ # Set-up # Installing PkgEval dependencies (TestEnv)... Activating project at `~/.julia/environments/v1.14` Set-up completed after 16.17s ################################################################################ # Installation # Installing JenaAtomicCalculator... Resolving package versions... Installed IJulia ─────────────── v1.34.4 Installed Conda ──────────────── v1.10.3 Installed JenaAtomicCalculator ─ v0.5.0 Updating `~/.julia/environments/v1.14/Project.toml` [830ae420] + JenaAtomicCalculator v0.5.0 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 [6e4b80f9] + BenchmarkTools v1.8.0 [da1fd8a2] + CodeTracking v3.0.2 [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 [807dbc54] + Compiler v0.1.1 [8f4d0f93] + Conda v1.10.3 [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 [7073ff75] + IJulia v1.34.4 [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 v0.5.0 [aa1ae85d] + JuliaInterpreter v0.11.4 [8ac3fa9e] + LRUCache v1.6.2 [b964fa9f] + LaTeXStrings v1.4.1 [23fbe1c1] + Latexify v0.16.12 [2ab3a3ac] + LogExpFunctions v1.0.1 [6f1432cf] + LoweredCodeUtils v3.8.0 [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 [295af30f] + Revise v3.17.0 [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 [81def892] + VersionParsing v1.3.0 [9f57e263] + WignerSymbols v2.0.0 [c2297ded] + ZMQ v1.5.1 [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 [8f1865be] + ZeroMQ_jll v4.3.6+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 [a9144af2] + libsodium_jll v1.0.21+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 [8bf52ea8] + CRC32c 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 [9abbd945] + Profile 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` Building Conda ─→ `~/.julia/scratchspaces/44cfe95a-1eb2-52ea-b672-e2afdf69b78f/8f06b0cfa4c514c7b9546756dbae91fcfbc92dc9/build.log` Building IJulia → `~/.julia/scratchspaces/44cfe95a-1eb2-52ea-b672-e2afdf69b78f/102656c4efc9737f892e1bca7e66ae374c650740/build.log` Installation completed after 15.39s ################################################################################ # Precompilation # Precompiling PkgEval dependencies... Precompiling package dependencies... Precompiling project... 2.9 s ✓ Latexify → SymEngineExt 30.7 s ✓ IJulia → IJuliaReviseExt 14.7 s ✓ Plots → IJuliaExt 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)]. 57.8 s ✓ JenaAtomicCalculator 4 dependencies successfully precompiled in 108 seconds. 241 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 126.92s ################################################################################ # Testing # Testing JenaAtomicCalculator Status `/tmp/jl_GjyUIS/Project.toml` [093aae92] BSplineKit v0.19.2 [6e4b80f9] BenchmarkTools v1.8.0 [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 [7073ff75] IJulia v1.34.4 ⌅ [033835bb] JLD2 v0.5.15 [830ae420] JenaAtomicCalculator v0.5.0 [1914dd2f] MacroTools v0.5.16 [91a5bcdd] Plots v1.41.7 [92933f4c] ProgressMeter v1.11.0 [1fd47b50] QuadGK v2.11.3 [3cdcf5f2] RecipesBase v1.3.4 [295af30f] Revise v3.17.0 [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_GjyUIS/Manifest.toml` [66dad0bd] AliasTables v1.1.3 [4c555306] ArrayLayouts v1.12.2 [093aae92] BSplineKit v0.19.2 [aae01518] BandedMatrices v1.12.0 [6e4b80f9] BenchmarkTools v1.8.0 [da1fd8a2] CodeTracking v3.0.2 [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 [807dbc54] Compiler v0.1.1 [8f4d0f93] Conda v1.10.3 [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 [7073ff75] IJulia v1.34.4 [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 v0.5.0 [aa1ae85d] JuliaInterpreter v0.11.4 [8ac3fa9e] LRUCache v1.6.2 [b964fa9f] LaTeXStrings v1.4.1 [23fbe1c1] Latexify v0.16.12 [2ab3a3ac] LogExpFunctions v1.0.1 [6f1432cf] LoweredCodeUtils v3.8.0 [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 [295af30f] Revise v3.17.0 [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 [81def892] VersionParsing v1.3.0 [9f57e263] WignerSymbols v2.0.0 [c2297ded] ZMQ v1.5.1 [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 [8f1865be] ZeroMQ_jll v4.3.6+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 [a9144af2] libsodium_jll v1.0.21+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 [8bf52ea8] CRC32c 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 [9abbd945] Profile 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. 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 = 0.9974660182335331 acc = 0.0025339817664669084 ... >> Refine 2s_1/2 orbital with mean occ = 0.25 ... overlap = 0.9269914670436423 acc = 0.07300853295635767 ... >> Refine 3s_1/2 orbital with mean occ = 0.25 ... overlap = 0.8215505698547796 acc = 0.1784494301452204 ... >> 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 = -7.217908825610901 orbital-conv = 0.7941490074362323 orbital-acc = 0.2058509925637677 orbital-step = 6.416e-01 (3s_1/2) > SCF interation 2 [AL]: >> Refine 1s_1/2 orbital with mean occ = 2.0 ... overlap = 0.9993209402453939 acc = 0.0006790597546061372 ... >> Refine 2s_1/2 orbital with mean occ = 0.25 ... overlap = 0.9706525045845871 acc = 0.029347495415412927 ... >> Refine 3s_1/2 orbital with mean occ = 0.25 ... overlap = 0.9522560438594802 acc = 0.04774395614051985 ... >> Refine 3d_3/2 orbital with mean occ = 0.25 ... overlap = 0.9556812154558957 acc = 0.04431878454410432 ... >> Refine 3d_5/2 orbital with mean occ = 0.25 ... overlap = 0.9556824155433369 acc = 0.04431758445666312 ... >> Total energy = -7.324973287453969 orbital-conv = 0.8736401185618392 orbital-acc = 0.1263598814381608 orbital-step = 5.027e-01 (3s_1/2) > SCF interation 3 [AL]: >> Refine 1s_1/2 orbital with mean occ = 2.0 ... overlap = 0.9999661862053962 acc = 3.3813794603765324e-5 ... >> Refine 2s_1/2 orbital with mean occ = 0.25 ... overlap = 0.9964901314678997 acc = 0.0035098685321003353 ... >> Refine 3s_1/2 orbital with mean occ = 0.25 ... overlap = 0.9962918070220778 acc = 0.0037081929779222422 ... >> Refine 3d_3/2 orbital with mean occ = 0.25 ... overlap = 0.9980127079470238 acc = 0.0019872920529762084 ... >> Refine 3d_5/2 orbital with mean occ = 0.25 ... overlap = 0.9980127694076568 acc = 0.001987230592343181 ... >> Total energy = -7.332317511940388 orbital-conv = 0.9861789321497783 orbital-acc = 0.013821067850221747 orbital-step = 1.663e-01 (3s_1/2) > SCF interation 4 [AL]: >> Refine 1s_1/2 orbital with mean occ = 2.0 ... overlap = 0.9999977099823177 acc = 2.290017682260448e-6 ... >> Refine 2s_1/2 orbital with mean occ = 0.25 ... overlap = 0.9997988879158546 acc = 0.00020111208414541615 ... >> Refine 3s_1/2 orbital with mean occ = 0.25 ... overlap = 0.9999000020111457 acc = 9.999798885429456e-5 ... >> Refine 3d_3/2 orbital with mean occ = 0.25 ... overlap = 0.9999999926698855 acc = 7.330114515369246e-9 ... >> Refine 3d_5/2 orbital with mean occ = 0.25 ... overlap = 0.9999999926758195 acc = 7.324180484324927e-9 ... >> Total energy = -7.332474309641495 orbital-conv = 0.9996036756226966 orbital-acc = 0.0003963243773034142 orbital-step = 2.815e-02 (3s_1/2) > SCF interation 5 [AL]: >> Refine 1s_1/2 orbital with mean occ = 2.0 ... overlap = 0.9999995210133448 acc = 4.78986655227942e-7 ... >> Refine 2s_1/2 orbital with mean occ = 0.25 ... overlap = 0.9999679948406839 acc = 3.200515931611747e-5 ... >> Refine 3s_1/2 orbital with mean occ = 0.25 ... overlap = 0.9999908734695653 acc = 9.126530434722113e-6 ... >> Refine 3d_3/2 orbital with mean occ = 0.25 ... overlap = 0.9999960500442441 acc = 3.949955755921941e-6 ... >> Refine 3d_5/2 orbital with mean occ = 0.25 ... overlap = 0.9999960501172779 acc = 3.949882722120712e-6 ... >> Total energy = -7.3325001523396525 orbital-conv = 0.9999018547664417 orbital-acc = 9.814523355833327e-5 orbital-step = 1.401e-02 (3s_1/2) > SCF interation 6 [AL]: >> Refine 1s_1/2 orbital with mean occ = 2.0 ... overlap = 0.9999999718719659 acc = 2.812803412410858e-8 ... >> Refine 2s_1/2 orbital with mean occ = 0.25 ... overlap = 0.9999989884553908 acc = 1.0115446091862879e-6 ... >> Refine 3s_1/2 orbital with mean occ = 0.25 ... overlap = 0.999999531368572 acc = 4.686314279966908e-7 ... >> Refine 3d_3/2 orbital with mean occ = 0.25 ... overlap = 0.9999999691026944 acc = 3.0897305602906044e-8 ... >> Refine 3d_5/2 orbital with mean occ = 0.25 ... overlap = 0.9999999691023472 acc = 3.0897652769645845e-8 ... >> Total energy = -7.33250146170269 orbital-conv = 0.9999985010289971 orbital-acc = 1.4989710028778802e-6 orbital-step = 1.731e-03 (3s_1/2) > SCF interation 7 [AL]: >> Refine 1s_1/2 orbital with mean occ = 2.0 ... overlap = 0.9999999928149517 acc = 7.1850483340796245e-9 ... >> Refine 2s_1/2 orbital with mean occ = 0.25 ... overlap = 0.9999998208244898 acc = 1.7917551020651956e-7 ... >> Refine 3s_1/2 orbital with mean occ = 0.25 ... overlap = 0.9999998867141379 acc = 1.1328586213554814e-7 ... >> Refine 3d_3/2 orbital with mean occ = 0.25 ... overlap = 0.9999999598677581 acc = 4.013224186305564e-8 ... >> Refine 3d_5/2 orbital with mean occ = 0.25 ... overlap = 0.9999999598674022 acc = 4.0132597800557335e-8 ... >> Total energy = -7.332502029954119 orbital-conv = 0.9999991611573457 orbital-acc = 8.38842654338201e-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: 3d_5/2 reaches 29.79 a.u. of a 30.0 a.u. box (extent/box = 0.992) 3d_3/2 reaches 29.79 a.u. of a 30.0 a.u. box (extent/box = 0.992) 3s_1/2 reaches 29.59 a.u. of a 30.0 a.u. box (extent/box = 0.985) >>> Use Basics.recommendedGrid(configs, nm) to have the box matched, or Radial.Grid(grid; rbox=..) Worst same-kappa deviation from orthonormality: <3s_1/2 | 3s_1/2> = 5.551115123125783e-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. (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 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] Test that every Module.name named in a docstring resolves: ---------------------------------------------------------- 2180 Module.name tokens scanned in the docstrings of src/. Unresolved: 0 dangling, 0 missing a `!`. testMethod_DocstringPointers():: [OK] testStructConstructors():: [OK] Test all Settings copy-constructors ... ... 35 Settings copy-constructors exercised, 1 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] >> Radial box: box 614.1 a.u.; outermost orbital reaches 8.46 a.u., largest extent/box = 0.014 (2p_3/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 2 x 2 for the symmetry 2^+ ... ... done. > Compute CI matrix of dimension 2 x 2 for the symmetry 0^+ ... ... done. > Compute CI matrix of dimension 1 x 1 for the symmetry 1^+ ... ... 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 2^+ ... ... done. > Compute CI matrix of dimension 2 x 2 for the symmetry 0^+ ... ... done. > Compute CI matrix of dimension 1 x 1 for the symmetry 1^+ ... ... 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] >> 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 -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 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_1/2 -2.00053275e+00 -2.00053275e+00 -4.37289184e-12 2 3p_1/2 -8.89078304e-01 -8.89078304e-01 -1.47772780e-11 3 4p_1/2 -5.00086562e-01 -5.00086566e-01 +7.38112773e-09 4 5p_1/2 -3.20014860e-01 -3.20046366e-01 +9.84508079e-05 5 6p_1/2 -2.18297123e-01 -2.22249843e-01 +1.81070639e-02 6 7p_1/2 -1.24632020e-01 -1.63283055e-01 +3.10121227e-01 7 8p_1/2 -2.45882118e-03 -1.25012068e-01 +4.98422774e+01 : : 90 91p_1/2 +3.18315200e+08 -9.66075874e-04 +1.00000000e+00 91 92p_1/2 +6.66730987e+08 -9.45188269e-04 +1.00000000e+00 ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- Index Subshell Energies [a.u.] Dirac-E [a.u.] Delta-E / |E| ----------------------------------------------------------------------------- 1 2p_3/2 -2.00010651e+00 -2.00010651e+00 +9.91154330e-13 2 3p_3/2 -8.88952009e-01 -8.88952009e-01 +9.23695476e-13 3 4p_3/2 -5.00033282e-01 -5.00033286e-01 +7.41859442e-09 4 5p_3/2 -3.19987536e-01 -3.20019087e-01 +9.86016195e-05 5 6p_3/2 -2.18278553e-01 -2.22234057e-01 +1.81213581e-02 6 7p_3/2 -1.24609124e-01 -1.63273114e-01 +3.10282169e-01 7 8p_3/2 -2.42902478e-03 -1.25005409e-01 +5.04632086e+01 : : 90 91p_3/2 +2.71995891e+08 -9.66071350e-04 +1.00000000e+00 91 92p_3/2 +5.17676722e+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 1s_1/2 is taken from prior basis >> Start orbital 2s_1/2 is taken from prior basis >> [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] ... > SCF interation 1 [AL]: >> Refine 1s_1/2 orbital with mean occ = 2.0 ... overlap = 0.9999093155456258 acc = 9.068445437421246e-5 ... >> Refine 2s_1/2 orbital with mean occ = 2.0 ... overlap = 0.9999253110338244 acc = 7.468896617557341e-5 ... >> Total energy = -14.574908191254302 orbital-conv = 0.999915151426049 orbital-acc = 8.484857395096856e-5 orbital-step = 1.303e-02 (2s_1/2) > SCF interation 2 [AL]: >> Refine 1s_1/2 orbital with mean occ = 2.0 ... overlap = 0.9999782472638143 acc = 2.1752736185653987e-5 ... >> Refine 2s_1/2 orbital with mean occ = 2.0 ... overlap = 0.999987610809123 acc = 1.2389190876982425e-5 ... >> Total energy = -14.575887383653164 orbital-conv = 0.9999419545526202 orbital-acc = 5.8045447379750925e-5 orbital-step = 1.077e-02 (1s_1/2) > SCF interation 3 [AL]: >> Refine 1s_1/2 orbital with mean occ = 2.0 ... overlap = 0.9999996073608943 acc = 3.926391056729983e-7 ... >> Refine 2s_1/2 orbital with mean occ = 2.0 ... overlap = 0.9999996785574703 acc = 3.214425297048962e-7 ... >> Total energy = -14.575890832091615 orbital-conv = 0.9999986149735394 orbital-acc = 1.3850264606318774e-6 orbital-step = 1.664e-03 (2s_1/2) > SCF interation 4 [AL]: >> Refine 1s_1/2 orbital with mean occ = 2.0 ... overlap = 0.9999999763374373 acc = 2.3662562687043476e-8 ... >> Refine 2s_1/2 orbital with mean occ = 2.0 ... overlap = 0.9999999958117973 acc = 4.1882026735606814e-9 ... >> Total energy = -14.575891475530229 orbital-conv = 0.9999999663096453 orbital-acc = 3.3690354728221905e-8 orbital-step = 2.596e-04 (1s_1/2) >> [AL] converged after 4 iterations: overlap defect 3.37e-08 < accuracyScf = 1.00e-06, with the orbitals still moving by 2.60e-04 (1s_1/2). >> [EOL-C3] iter 1: E = -14.575891485379541 |grad| = 0.0022609443821064537 step = 1.0 >> [EOL-C3] iter 2: E = -14.5758915547404 |grad| = 0.0020952239840346318 step = 0.325 >> [EOL-C3] iter 3: E = -14.575891567832533 |grad| = 0.001594270017082899 step = 0.013203125000000001 >> [EOL-C3] iter 4: E = -14.575891568621689 |grad| = 0.0014917682759535704 step = 0.008582031250000002 >> [EOL-C3] iter 5: E = -14.575891571592692 |grad| = 0.0014277379795975614 step = 0.011156640625000004 >> [EOL-C3] iter 6: E = -14.575891574353424 |grad| = 0.001328513338691471 step = 0.014503632812500005 >> [EOL-C3] iter 7: E = -14.575891576614076 |grad| = 0.0012900749781320094 step = 0.018854722656250007 >> [EOL-C3] iter 8: E = -14.575891578866258 |grad| = 0.0012349167781119939 step = 0.02451113945312501 >> [EOL-C3] iter 9: E = -14.575891580771039 |grad| = 0.0011783665912901604 step = 0.03186448128906252 >> [EOL-C3] iter 10: E = -14.575891584203884 |grad| = 0.0010823330517329352 step = 0.041423825675781276 >> [EOL-C3] iter 11: E = -14.575891586464666 |grad| = 0.0010075492082820617 step = 0.05385097337851566 >> [EOL-C3] iter 12: E = -14.575891589274288 |grad| = 0.0009070162703188854 step = 0.07000626539207036 >> [EOL-C3] iter 13: E = -14.575891593879158 |grad| = 0.0007259107846417013 step = 0.09100814500969147 >> [EOL-C3] iter 14: E = -14.575891595988274 |grad| = 0.0006248157421142689 step = 0.11831058851259892 >> [EOL-C3] iter 15: E = -14.575891597135845 |grad| = 0.0005130081482828813 step = 0.03845094126659465 >> [EOL-C3] iter 16: E = -14.575891597212374 |grad| = 0.00048661000438948374 step = 0.012496555911643262 >> [EOL-C3] iter 17: E = -14.575891597875412 |grad| = 0.00047546872659702197 step = 0.01624552268513624 >> [EOL-C3] iter 18: E = -14.575891598946766 |grad| = 0.0004196137356161372 step = 0.021119179490677115 >> [EOL-C3] iter 19: E = -14.575891599249148 |grad| = 0.0004638484468033984 step = 0.013727466668940126 >> [EOL-C3] iter 20: E = -14.575891599462981 |grad| = 0.00044942076803305915 step = 0.017845706669622166 >> [EOL-C3] iter 21: E = -14.575891599780547 |grad| = 0.00043031003955746423 step = 0.023199418670508818 >> [EOL-C3] iter 22: E = -14.575891599954398 |grad| = 0.0004135568892023942 step = 0.030159244271661466 >> [EOL-C3] iter 23: E = -14.575891600301954 |grad| = 0.0003659438473185235 step = 0.039207017553159904 >> [EOL-C3] iter 24: E = -14.575891600554792 |grad| = 0.0003338363889867901 step = 0.05096912281910788 >> [EOL-C3] STOPPED after 24 iterations: the limit maxIterationsScf = 24 was reached with |grad| = 0.0003338363889867901 and tStep = 0.03312992983242012. This is NOT convergence; raise maxIterationsScf to see where it goes. ++ 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 1s_1/2 is taken from prior basis >> Start orbital 2s_1/2 is taken from prior basis >> 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] ... > SCF interation 1 [AL]: >> Refine 1s_1/2 orbital with mean occ = 2.0 ... overlap = 0.9999286527242675 acc = 7.134727573254729e-5 ... >> Refine 2s_1/2 orbital with mean occ = 0.6666666666666666 ... overlap = 0.9999932181730808 acc = 6.78182691915552e-6 ... >> Refine 2p_1/2 orbital with mean occ = 0.6666666666666666 ... overlap = 0.8362399300094714 acc = 0.1637600699905286 ... >> Refine 2p_3/2 orbital with mean occ = 0.6666666666666666 ... overlap = 0.8192311733380933 acc = 0.18076882666190675 ... >> Total energy = -14.191251684646613 orbital-conv = 0.8192311733380933 orbital-acc = 0.18076882666190675 orbital-step = 6.013e-01 (2p_3/2) > SCF interation 2 [AL]: >> Refine 1s_1/2 orbital with mean occ = 2.0 ... overlap = 0.9999992818092656 acc = 7.18190734438906e-7 ... >> Refine 2s_1/2 orbital with mean occ = 0.6666666666666666 ... overlap = 0.9999999356742607 acc = 6.432573929071594e-8 ... >> Refine 2p_1/2 orbital with mean occ = 0.6666666666666666 ... overlap = 0.9780888420063469 acc = 0.021911157993653063 ... >> Refine 2p_3/2 orbital with mean occ = 0.6666666666666666 ... overlap = 0.9766689397745443 acc = 0.023331060225455724 ... >> Total energy = -14.37422481913985 orbital-conv = 0.9572124005866943 orbital-acc = 0.04278759941330568 orbital-step = 2.925e-01 (2p_3/2) > SCF interation 3 [AL]: >> Refine 1s_1/2 orbital with mean occ = 2.0 ... overlap = 0.9999923905331487 acc = 7.6094668512993735e-6 ... >> Refine 2s_1/2 orbital with mean occ = 0.6666666666666666 ... overlap = 0.9999994505393892 acc = 5.494606107880884e-7 ... >> Refine 2p_1/2 orbital with mean occ = 0.6666666666666666 ... overlap = 0.9976145712782571 acc = 0.002385428721742855 ... >> Refine 2p_3/2 orbital with mean occ = 0.6666666666666666 ... overlap = 0.9966643879757402 acc = 0.003335612024259804 ... >> Total energy = -14.386617534196628 orbital-conv = 0.994884072506181 orbital-acc = 0.00511592749381895 orbital-step = 1.012e-01 (2p_3/2) > SCF interation 4 [AL]: >> Refine 1s_1/2 orbital with mean occ = 2.0 ... overlap = 0.9999987187749184 acc = 1.2812250815841253e-6 ... >> Refine 2s_1/2 orbital with mean occ = 0.6666666666666666 ... overlap = 0.9999998521386864 acc = 1.4786131363742072e-7 ... >> Refine 2p_1/2 orbital with mean occ = 0.6666666666666666 ... overlap = 0.9996845577292532 acc = 0.00031544227074675746 ... >> Refine 2p_3/2 orbital with mean occ = 0.6666666666666666 ... overlap = 0.9996769515911631 acc = 0.0003230484088369012 ... >> Total energy = -14.390304929282726 orbital-conv = 0.9988636850390537 orbital-acc = 0.0011363149609463497 orbital-step = 4.767e-02 (2p_1/2) > SCF interation 5 [AL]: >> Refine 1s_1/2 orbital with mean occ = 2.0 ... overlap = 0.9999998012923484 acc = 1.9870765155527437e-7 ... >> Refine 2s_1/2 orbital with mean occ = 0.6666666666666666 ... overlap = 0.9999999556348478 acc = 4.4365152218617254e-8 ... >> Refine 2p_1/2 orbital with mean occ = 0.6666666666666666 ... overlap = 0.9999996999517442 acc = 3.000482557968809e-7 ... >> Refine 2p_3/2 orbital with mean occ = 0.6666666666666666 ... overlap = 0.9999971892753351 acc = 2.8107246649033968e-6 ... >> Total energy = -14.39031390535221 orbital-conv = 0.9999968016797163 orbital-acc = 3.1983202837260194e-6 orbital-step = 2.529e-03 (2p_3/2) > SCF interation 6 [AL]: >> Refine 1s_1/2 orbital with mean occ = 2.0 ... overlap = 0.9999999327387099 acc = 6.726129009315684e-8 ... >> Refine 2s_1/2 orbital with mean occ = 0.6666666666666666 ... overlap = 0.9999999844969375 acc = 1.550306250042155e-8 ... >> Refine 2p_1/2 orbital with mean occ = 0.6666666666666666 ... overlap = 0.9999999257729557 acc = 7.422704428883264e-8 ... >> Refine 2p_3/2 orbital with mean occ = 0.6666666666666666 ... overlap = 0.9999997344872993 acc = 2.655127007145097e-7 ... >> Total energy = -14.390314830674814 orbital-conv = 0.999999368107579 orbital-acc = 6.318924210546584e-7 orbital-step = 1.124e-03 (2p_3/2) >> [AL] converged after 6 iterations: overlap defect 6.32e-07 < accuracyScf = 1.00e-06, with the orbitals still moving by 1.12e-03 (2p_3/2). >> [EOL-C3] iter 1: E = -14.612530668712887 |grad| = 0.05284552408055235 step = 1.0 >> [EOL-C3] iter 2: E = -14.613023536510346 |grad| = 0.0908167558099358 step = 0.65 >> [EOL-C3] iter 3: E = -14.61326946354609 |grad| = 0.3519588665845945 step = 0.21125000000000002 >> [EOL-C3] iter 4: E = -14.614945765630907 |grad| = 0.36401973372503776 step = 0.06865625000000002 >> [EOL-C3] iter 5: E = -14.615041620529414 |grad| = 0.28217097879872605 step = 0.022313281250000008 >> [EOL-C3] iter 6: E = -14.615640595693328 |grad| = 0.23278867276799822 step = 0.02900726562500001 >> [EOL-C3] iter 7: E = -14.616217331580321 |grad| = 0.21774987968052767 step = 0.03770944531250001 >> [EOL-C3] iter 8: E = -14.61696932931163 |grad| = 0.18064702842016908 step = 0.04902227890625002 >> [EOL-C3] iter 9: E = -14.617537980782984 |grad| = 0.18241319264813094 step = 0.06372896257812503 >> [EOL-C3] iter 10: E = -14.617867965946512 |grad| = 0.17431003253896837 step = 0.08284765135156255 >> [EOL-C3] iter 11: E = -14.618263507884262 |grad| = 0.12661780741764406 step = 0.10770194675703132 >> [EOL-C3] iter 12: E = -14.61866813393554 |grad| = 0.0983851844388009 step = 0.14001253078414072 >> [EOL-C3] iter 13: E = -14.61883096688416 |grad| = 0.08226357621676891 step = 0.18201629001938294 >> [EOL-C3] iter 14: E = -14.619066148604798 |grad| = 0.06155932026080843 step = 0.23662117702519783 >> [EOL-C3] iter 15: E = -14.619206428798382 |grad| = 0.05612427901881039 step = 0.3076075301327572 >> [EOL-C3] iter 16: E = -14.619209184003816 |grad| = 0.05874176922074357 step = 0.006248277955821631 >> [EOL-C3] iter 17: E = -14.619212299742928 |grad| = 0.058391207584511905 step = 0.00812276134256812 >> [EOL-C3] iter 18: E = -14.619232565466282 |grad| = 0.05534603968950212 step = 0.010559589745338558 >> [EOL-C3] iter 19: E = -14.619257425252021 |grad| = 0.049119122490986176 step = 0.013727466668940126 >> [EOL-C3] iter 20: E = -14.619271987830809 |grad| = 0.04656401722050685 step = 0.017845706669622166 >> [EOL-C3] iter 21: E = -14.619289166761968 |grad| = 0.04808700654288356 step = 0.023199418670508818 >> [EOL-C3] iter 22: E = -14.6193154301482 |grad| = 0.045706094823777715 step = 0.030159244271661466 >> [EOL-C3] iter 23: E = -14.619350458323042 |grad| = 0.039694585524671123 step = 0.039207017553159904 >> [EOL-C3] iter 24: E = -14.61938095488366 |grad| = 0.029869177834294155 step = 0.05096912281910788 >> [EOL-C3] STOPPED after 24 iterations: the limit maxIterationsScf = 24 was reached with |grad| = 0.029869177834294155 and tStep = 0.06625985966484024. This is NOT convergence; raise maxIterationsScf to see where it goes. 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] >> 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]: -64.08035924965081 ... -38.74273280168555 Channel with 3/2 + symmetry, 15 levels and energies [Hartree]: -61.015689525626556 ... -38.70555783710282 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] >> Radial box: box 614.1 a.u.; outermost orbital reaches 0.90 a.u., largest extent/box = 0.001 (2p_3/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 3 x 3 for the symmetry 3/2^- ... ... done. > Compute CI matrix of dimension 1 x 1 for the symmetry 5/2^- ... ... done. > Compute CI matrix of dimension 2 x 2 for the symmetry 5/2^+ ... ... done. > Compute CI matrix of dimension 3 x 3 for the symmetry 3/2^+ ... ... done. > Compute CI matrix of dimension 4 x 4 for the symmetry 1/2^+ ... ... done. > Compute CI matrix of dimension 3 x 3 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 + -4.981539849277e+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+] > = -8.92313e-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-] > = 1.17233e-01 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-] > = -2.42241e-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+] > = -2.62501e-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 ParityNonConservation ... (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] >> Radial box: box 614.1 a.u.; outermost orbital reaches 0.90 a.u., largest extent/box = 0.001 (2p_3/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 3 x 3 for the symmetry 3/2^- ... ... done. > Compute CI matrix of dimension 1 x 1 for the symmetry 5/2^- ... ... done. > Compute CI matrix of dimension 2 x 2 for the symmetry 5/2^+ ... ... done. > Compute CI matrix of dimension 3 x 3 for the symmetry 3/2^+ ... ... done. > Compute CI matrix of dimension 4 x 4 for the symmetry 1/2^+ ... ... done. > Compute CI matrix of dimension 3 x 3 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 + -4.981539849277e+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 Weak-charge and Schiff-moment amplitudes: Compute weak -charge matrix of dimension 16 x 16 in the final- and initial-state bases for the transition [1- 6] ... Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented.done. weak-charge amplitude: < level=6 [J=3/2-] || H^(weak-charge) (Fermi) || 1 [1/2+] > = -2.64599e-02 -5.29199e-02 Compute Schiff moment matrix of dimension 16 x 16 in the final- and initial-state bases for the transition [1- 6] ... Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented.done. Schiff moment amplitude: < level=6 [J=3/2-] || H^(Schiff) (Fermi) || 1 [1/2+] > = -2.64599350e-02 -5.29198700e-02 Compute weak -charge matrix of dimension 16 x 16 in the final- and initial-state bases for the transition [2- 6] ... Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented.done. weak-charge amplitude: < level=6 [J=3/2-] || H^(weak-charge) (Fermi) || 2 [1/2-] > = 3.78491e-01 7.56981e-01 Compute Schiff moment matrix of dimension 16 x 16 in the final- and initial-state bases for the transition [2- 6] ... Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented.done. Schiff moment amplitude: < level=6 [J=3/2-] || H^(Schiff) (Fermi) || 2 [1/2-] > = 3.78490719e-01 7.56981438e-01 Compute weak -charge matrix of dimension 16 x 16 in the final- and initial-state bases for the transition [3- 6] ... Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented.done. weak-charge amplitude: < level=6 [J=3/2-] || H^(weak-charge) (Fermi) || 3 [3/2-] > = 8.07776e-01 1.61555e+00 Compute Schiff moment matrix of dimension 16 x 16 in the final- and initial-state bases for the transition [3- 6] ... Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented.done. Schiff moment amplitude: < level=6 [J=3/2-] || H^(Schiff) (Fermi) || 3 [3/2-] > = 8.07776269e-01 1.61555254e+00 Compute weak -charge matrix of dimension 16 x 16 in the final- and initial-state bases for the transition [1- 7] ... Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented.done. weak-charge amplitude: < level=7 [J=1/2+] || H^(weak-charge) (Fermi) || 1 [1/2+] > = -1.60032e-01 -3.20065e-01 Compute Schiff moment matrix of dimension 16 x 16 in the final- and initial-state bases for the transition [1- 7] ... Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented.done. Schiff moment amplitude: < level=7 [J=1/2+] || H^(Schiff) (Fermi) || 1 [1/2+] > = -1.60032479e-01 -3.20064959e-01 Compute weak -charge matrix of dimension 16 x 16 in the final- and initial-state bases for the transition [2- 7] ... Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented.done. weak-charge amplitude: < level=7 [J=1/2+] || H^(weak-charge) (Fermi) || 2 [1/2-] > = 6.34202e-03 1.26840e-02 Compute Schiff moment matrix of dimension 16 x 16 in the final- and initial-state bases for the transition [2- 7] ... Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented.done. Schiff moment amplitude: < level=7 [J=1/2+] || H^(Schiff) (Fermi) || 2 [1/2-] > = 6.34202449e-03 1.26840490e-02 Compute weak -charge matrix of dimension 16 x 16 in the final- and initial-state bases for the transition [3- 7] ... Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented.done. weak-charge amplitude: < level=7 [J=1/2+] || H^(weak-charge) (Fermi) || 3 [3/2-] > = -7.18370e-01 -1.43674e+00 Compute Schiff moment matrix of dimension 16 x 16 in the final- and initial-state bases for the transition [3- 7] ... Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented.done. Schiff moment amplitude: < level=7 [J=1/2+] || H^(Schiff) (Fermi) || 3 [3/2-] > = -7.18370059e-01 -1.43674012e+00 Compute weak -charge matrix of dimension 16 x 16 in the final- and initial-state bases for the transition [1- 8] ... Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented.done. weak-charge amplitude: < level=8 [J=1/2-] || H^(weak-charge) (Fermi) || 1 [1/2+] > = 8.35295e-01 1.67059e+00 Compute Schiff moment matrix of dimension 16 x 16 in the final- and initial-state bases for the transition [1- 8] ... Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented.done. Schiff moment amplitude: < level=8 [J=1/2-] || H^(Schiff) (Fermi) || 1 [1/2+] > = 8.35295140e-01 1.67059028e+00 Compute weak -charge matrix of dimension 16 x 16 in the final- and initial-state bases for the transition [2- 8] ... Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented.done. weak-charge amplitude: < level=8 [J=1/2-] || H^(weak-charge) (Fermi) || 2 [1/2-] > = 1.06474e+00 2.12948e+00 Compute Schiff moment matrix of dimension 16 x 16 in the final- and initial-state bases for the transition [2- 8] ... Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented.done. Schiff moment amplitude: < level=8 [J=1/2-] || H^(Schiff) (Fermi) || 2 [1/2-] > = 1.06474001e+00 2.12948002e+00 Compute weak -charge matrix of dimension 16 x 16 in the final- and initial-state bases for the transition [3- 8] ... Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented. Warning -- InteractionStrength.weakCharge():: Not yet implemented.done. weak-charge amplitude: < level=8 [J=1/2-] || H^(weak-charge) (Fermi) || 3 [3/2-] > = 5.63419e-01 1.12684e+00 Compute Schiff moment matrix of dimension 16 x 16 in the final- and initial-state bases for the transition [3- 8] ... Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented. Warning -- InteractionStrength.schiffMoment():: Not yet implemented.done. Schiff moment amplitude: < level=8 [J=1/2-] || H^(Schiff) (Fermi) || 3 [3/2-] > = 5.63418640e-01 1.12683728e+00 testModule_ParityNonConservation():: [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 2p_3/2 >> Radial box: box 614.1 a.u.; outermost orbital reaches 0.63 a.u., largest extent/box = 0.001 (2p_3/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 3 x 3 for the symmetry 3/2^- ... ... done. > Compute CI matrix of dimension 1 x 1 for the symmetry 5/2^- ... ... done. > Compute CI matrix of dimension 2 x 2 for the symmetry 5/2^+ ... ... done. > Compute CI matrix of dimension 3 x 3 for the symmetry 3/2^+ ... ... done. > Compute CI matrix of dimension 4 x 4 for the symmetry 1/2^+ ... ... done. > Compute CI matrix of dimension 3 x 3 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 + -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 Osc. strength Decay widths [eV] [1/s] [1/s] [eV] ------------------------------------------------------------------------------------------------------------------------------------------------- 5 -- 1 5/2 - --> 1/2 + 8.357178e+01 M2 Magnetic 4.042540e+01 8.573264e-10 1.157348e-15 2.660848e-14 5 -- 2 5/2 - --> 1/2 - 6.744190e+01 E2 Coulomb 7.258681e+02 2.929133e-08 2.575118e-14 4.777750e-13 5 -- 2 5/2 - --> 1/2 - 6.744190e+01 E2 Babushkin 5.673588e+02 2.289492e-08 2.012784e-14 3.734423e-13 5 -- 3 5/2 - --> 3/2 - 5.392403e+01 M1 Magnetic 4.482284e+06 3.538533e-04 1.988778e-10 2.950293e-09 5 -- 3 5/2 - --> 3/2 - 5.392403e+01 E2 Coulomb 5.898544e+02 4.656597e-08 2.617169e-14 3.882492e-13 5 -- 3 5/2 - --> 3/2 - 5.392403e+01 E2 Babushkin 1.494311e+02 1.179681e-08 6.630219e-15 9.835731e-14 5 -- 4 5/2 - --> 1/2 - 7.000028e+00 E2 Coulomb 1.858051e-05 6.705469e-13 6.350781e-21 1.222991e-20 5 -- 4 5/2 - --> 1/2 - 7.000028e+00 E2 Babushkin 2.350771e-05 8.483635e-13 8.034890e-21 1.547306e-20 7 -- 1 3/2 - --> 1/2 + 1.272146e+02 E1 Coulomb 1.221826e+10 7.346307e-02 2.297956e-07 8.042206e-06 7 -- 1 3/2 - --> 1/2 + 1.272146e+02 E1 Babushkin 1.886048e+10 1.133998e-01 3.547194e-07 1.241419e-05 7 -- 1 3/2 - --> 1/2 + 1.272146e+02 M2 Magnetic 2.488327e+02 1.496123e-09 4.679934e-15 1.637847e-13 7 -- 2 3/2 - --> 1/2 - 1.110848e+02 M1 Magnetic 1.920130e+06 1.733957e-05 4.135667e-11 1.263853e-09 7 -- 2 3/2 - --> 1/2 - 1.110848e+02 E2 Coulomb 1.116731e+03 1.008454e-08 2.405267e-14 7.350455e-13 7 -- 2 3/2 - --> 1/2 - 1.110848e+02 E2 Babushkin 3.911160e+03 3.531938e-08 8.424040e-14 2.574372e-12 7 -- 3 3/2 - --> 3/2 - 9.756688e+01 M1 Magnetic 3.496278e+06 4.659825e-05 8.573791e-11 2.301292e-09 7 -- 3 3/2 - --> 3/2 - 9.756688e+01 E2 Coulomb 5.490680e+03 7.317955e-08 1.346459e-13 3.614031e-12 7 -- 3 3/2 - --> 3/2 - 9.756688e+01 E2 Babushkin 1.126594e+04 1.501520e-07 2.762704e-13 7.415376e-12 7 -- 4 3/2 - --> 1/2 - 5.064288e+01 M1 Magnetic 4.280482e+05 4.079513e-05 2.022291e-11 2.817464e-10 7 -- 4 3/2 - --> 1/2 - 5.064288e+01 E2 Coulomb 9.118939e+01 8.690805e-09 4.308194e-15 6.002195e-14 7 -- 4 3/2 - --> 1/2 - 5.064288e+01 E2 Babushkin 2.689728e+01 2.563446e-09 1.270748e-15 1.770411e-14 7 -- 5 3/2 - --> 5/2 - 4.364285e+01 M1 Magnetic 6.742979e+05 1.004115e-04 3.696647e-11 4.438309e-10 7 -- 5 3/2 - --> 5/2 - 4.364285e+01 E2 Coulomb 6.728590e+01 1.001972e-08 3.688759e-15 4.428838e-14 7 -- 5 3/2 - --> 5/2 - 4.364285e+01 E2 Babushkin 7.079653e+01 1.054250e-08 3.881220e-15 4.659912e-14 7 -- 6 3/2 - --> 1/2 + 1.649258e+01 E1 Coulomb 7.104790e+07 1.960451e-01 1.030699e-08 4.676458e-08 7 -- 6 3/2 - --> 1/2 + 1.649258e+01 E1 Babushkin 1.054913e+06 2.910861e-03 1.530373e-10 6.943566e-10 7 -- 6 3/2 - --> 1/2 + 1.649258e+01 M2 Magnetic 5.403694e-04 1.491061e-12 7.839192e-20 3.556776e-19 10 -- 1 3/2 + --> 1/2 + 1.567158e+02 M1 Magnetic 8.133417e+05 2.615804e-06 1.241737e-11 5.353512e-10 10 -- 1 3/2 + --> 1/2 + 1.567158e+02 E2 Coulomb 1.725653e+01 5.549905e-11 2.634570e-16 1.135845e-14 10 -- 1 3/2 + --> 1/2 + 1.567158e+02 E2 Babushkin 1.401715e+02 4.508082e-10 2.140011e-15 9.226252e-14 10 -- 2 3/2 + --> 1/2 - 1.405860e+02 E1 Coulomb 2.979647e+10 1.327424e-01 5.070983e-07 1.961239e-05 10 -- 2 3/2 + --> 1/2 - 1.405860e+02 E1 Babushkin 3.606017e+10 1.606471e-01 6.136986e-07 2.373523e-05 10 -- 2 3/2 + --> 1/2 - 1.405860e+02 M2 Magnetic 1.704920e+02 7.595370e-10 2.901558e-15 1.122199e-13 10 -- 3 3/2 + --> 3/2 - 1.270681e+02 E1 Coulomb 1.119769e+10 6.756005e-02 2.108441e-07 7.370455e-06 10 -- 3 3/2 + --> 3/2 - 1.270681e+02 E1 Babushkin 1.460947e+10 8.814466e-02 2.750853e-07 9.616130e-06 10 -- 3 3/2 + --> 3/2 - 1.270681e+02 M2 Magnetic 2.066286e+02 1.246671e-09 3.890660e-15 1.360054e-13 10 -- 4 3/2 + --> 1/2 - 8.014408e+01 E1 Coulomb 4.716860e+07 1.134252e-03 1.408156e-09 3.104694e-08 10 -- 4 3/2 + --> 1/2 - 8.014408e+01 E1 Babushkin 1.710018e+07 4.112038e-04 5.105032e-10 1.125554e-08 10 -- 4 3/2 + --> 1/2 - 8.014408e+01 M2 Magnetic 1.367277e+01 3.287858e-10 4.081825e-16 8.999582e-15 10 -- 5 3/2 + --> 5/2 - 7.314405e+01 E1 Coulomb 9.776553e+09 3.092570e-01 3.197982e-07 6.435044e-06 10 -- 5 3/2 + --> 5/2 - 7.314405e+01 E1 Babushkin 1.512209e+10 4.783499e-01 4.946548e-07 9.953543e-06 10 -- 5 3/2 + --> 5/2 - 7.314405e+01 M2 Magnetic 4.499674e-01 1.423360e-11 1.471876e-17 2.961739e-16 10 -- 6 3/2 + --> 1/2 + 4.599379e+01 M1 Magnetic 1.695000e+06 2.156468e-04 8.817386e-11 1.115669e-09 10 -- 6 3/2 + --> 1/2 + 4.599379e+01 E2 Coulomb 2.780522e+01 3.537526e-09 1.446427e-15 1.830173e-14 10 -- 6 3/2 + --> 1/2 + 4.599379e+01 E2 Babushkin 3.082932e+00 3.922267e-10 1.603740e-16 2.029222e-15 10 -- 7 3/2 + --> 3/2 - 2.950120e+01 E1 Coulomb 2.431001e+06 1.172025e-03 1.971581e-10 1.600114e-09 10 -- 7 3/2 + --> 3/2 - 2.950120e+01 E1 Babushkin 3.887623e+06 1.874286e-03 3.152926e-10 2.558880e-09 10 -- 7 3/2 + --> 3/2 - 2.950120e+01 M2 Magnetic 1.454249e-04 7.011169e-14 1.179420e-20 9.572041e-20 10 -- 8 3/2 + --> 1/2 - 8.898072e+00 E1 Coulomb 6.225680e+06 1.093880e-01 1.674018e-09 4.097817e-09 10 -- 8 3/2 + --> 1/2 - 8.898072e+00 E1 Babushkin 4.580549e+04 8.048234e-04 1.231660e-11 3.014972e-11 10 -- 8 3/2 + --> 1/2 - 8.898072e+00 M2 Magnetic 4.161592e-05 7.312107e-13 1.119007e-20 2.739209e-20 10 -- 9 3/2 + --> 3/2 - 1.733459e+00 E1 Coulomb 1.276118e+05 3.032640e-01 1.761353e-10 8.399558e-11 10 -- 9 3/2 + --> 3/2 - 1.733459e+00 E1 Babushkin 9.565255e+03 2.273142e-02 1.320238e-11 6.295965e-12 10 -- 9 3/2 + --> 3/2 - 1.733459e+00 M2 Magnetic 2.849687e-09 6.772162e-15 3.933263e-24 1.875698e-24 11 -- 1 5/2 + --> 1/2 + 1.730093e+02 E2 Coulomb 2.971146e+02 7.102093e-10 4.108883e-15 1.955643e-13 11 -- 1 5/2 + --> 1/2 + 1.730093e+02 E2 Babushkin 2.624898e+03 6.274438e-09 3.630047e-14 1.727739e-12 11 -- 2 5/2 + --> 1/2 - 1.568794e+02 M2 Magnetic 1.542181e+02 4.944338e-10 2.352007e-15 1.015082e-13 11 -- 3 5/2 + --> 3/2 - 1.433616e+02 E1 Coulomb 6.166131e+10 2.590511e-01 1.029081e-06 4.058621e-05 11 -- 3 5/2 + --> 3/2 - 1.433616e+02 E1 Babushkin 6.319462e+10 2.654929e-01 1.054670e-06 4.159546e-05 11 -- 3 5/2 + --> 3/2 - 1.433616e+02 M2 Magnetic 4.758666e+02 1.999208e-09 7.941853e-15 3.132211e-13 11 -- 4 5/2 + --> 1/2 - 9.643756e+01 M2 Magnetic 3.184297e+01 4.394868e-10 7.900175e-16 2.095942e-14 11 -- 5 5/2 + --> 5/2 - 8.943753e+01 E1 Coulomb 1.901939e+10 3.290849e-01 5.087987e-07 1.251879e-05 11 -- 5 5/2 + --> 5/2 - 8.943753e+01 E1 Babushkin 2.671233e+10 4.621928e-01 7.145971e-07 1.758237e-05 11 -- 5 5/2 + --> 5/2 - 8.943753e+01 M2 Magnetic 1.387486e+01 2.400713e-10 3.711746e-16 9.132602e-15 11 -- 6 5/2 + --> 1/2 + 6.228726e+01 E2 Coulomb 9.898840e+02 5.070578e-08 3.802370e-14 6.515535e-13 11 -- 6 5/2 + --> 1/2 + 6.228726e+01 E2 Babushkin 5.779127e+02 2.960298e-08 2.219894e-14 3.803891e-13 11 -- 7 5/2 + --> 3/2 - 4.579468e+01 E1 Coulomb 7.030985e+08 9.062375e-02 3.673419e-08 4.627878e-07 11 -- 7 5/2 + --> 3/2 - 4.579468e+01 E1 Babushkin 1.782344e+08 2.297298e-02 9.312062e-09 1.173160e-07 11 -- 7 5/2 + --> 3/2 - 4.579468e+01 M2 Magnetic 9.601359e-02 1.237538e-11 5.016341e-18 6.319730e-17 11 -- 8 5/2 + --> 1/2 - 2.519154e+01 M2 Magnetic 1.936032e-03 1.499060e-12 1.838769e-19 1.274320e-18 11 -- 9 5/2 + --> 3/2 - 1.802693e+01 E1 Coulomb 6.674394e+08 1.410319e+00 8.858483e-08 4.393166e-07 11 -- 9 5/2 + --> 3/2 - 1.802693e+01 E1 Babushkin 7.544398e+07 1.594153e-01 1.001318e-08 4.965813e-08 11 -- 9 5/2 + --> 3/2 - 1.802693e+01 M2 Magnetic 4.624371e-03 9.771428e-12 6.137622e-19 3.043816e-18 11 -- 10 5/2 + --> 3/2 + 1.629347e+01 M1 Magnetic 9.945198e+04 2.846055e-04 1.460391e-11 6.546048e-11 11 -- 10 5/2 + --> 3/2 + 1.629347e+01 E2 Coulomb 7.751904e-01 2.218392e-09 1.138319e-16 5.102396e-16 11 -- 10 5/2 + --> 3/2 + 1.629347e+01 E2 Babushkin 9.066887e-02 2.594706e-10 1.331416e-17 5.967934e-17 12 -- 1 1/2 + --> 1/2 + 1.889884e+02 M1 Magnetic 1.034078e+06 1.896350e-06 1.309144e-11 6.806424e-10 12 -- 2 1/2 + --> 1/2 - 1.728585e+02 E1 Coulomb 7.337404e+09 1.758493e-02 1.015596e-07 4.829567e-06 12 -- 2 1/2 + --> 1/2 - 1.728585e+02 E1 Babushkin 9.083425e+09 2.176947e-02 1.257269e-07 5.978819e-06 12 -- 3 1/2 + --> 3/2 - 1.593407e+02 E1 Coulomb 6.602035e+09 2.020081e-02 9.913351e-08 4.345538e-06 12 -- 3 1/2 + --> 3/2 - 1.593407e+02 E1 Babushkin 9.929636e+09 3.038255e-02 1.490994e-07 6.535805e-06 12 -- 3 1/2 + --> 3/2 - 1.593407e+02 M2 Magnetic 1.841360e+03 5.634167e-09 2.764913e-14 1.212005e-12 12 -- 4 1/2 + --> 1/2 - 1.124167e+02 E1 Coulomb 2.111943e+10 1.840182e-01 4.494907e-07 1.390106e-05 12 -- 4 1/2 + --> 1/2 - 1.124167e+02 E1 Babushkin 2.094520e+10 1.825001e-01 4.457826e-07 1.378638e-05 12 -- 5 1/2 + --> 5/2 - 1.054166e+02 M2 Magnetic 5.118443e-01 5.408554e-12 1.161711e-17 3.369020e-16 12 -- 6 1/2 + --> 1/2 + 7.826638e+01 M1 Magnetic 3.501088e+06 9.039578e-05 1.070279e-10 2.304458e-09 12 -- 7 1/2 + --> 3/2 - 6.177379e+01 E1 Coulomb 2.598558e+09 1.364553e-01 1.006462e-07 1.710402e-06 12 -- 7 1/2 + --> 3/2 - 6.177379e+01 E1 Babushkin 4.679519e+09 2.457306e-01 1.812451e-07 3.080115e-06 12 -- 7 1/2 + --> 3/2 - 6.177379e+01 M2 Magnetic 1.842136e+00 9.673414e-11 7.134882e-17 1.212516e-15 12 -- 8 1/2 + --> 1/2 - 4.117066e+01 E1 Coulomb 8.482909e+07 1.504708e-02 4.929766e-09 5.583552e-08 12 -- 8 1/2 + --> 1/2 - 4.117066e+01 E1 Babushkin 6.320951e+07 1.121217e-02 3.673363e-09 4.160525e-08 12 -- 9 1/2 + --> 3/2 - 3.400605e+01 E1 Coulomb 4.474894e+08 1.408592e-01 3.148444e-08 2.945429e-07 12 -- 9 1/2 + --> 3/2 - 3.400605e+01 E1 Babushkin 8.008137e+07 2.520774e-02 5.634361e-09 5.271051e-08 12 -- 9 1/2 + --> 3/2 - 3.400605e+01 M2 Magnetic 2.482672e-02 7.814869e-12 1.746757e-18 1.634124e-17 12 -- 10 1/2 + --> 3/2 + 3.227259e+01 M1 Magnetic 2.529705e+05 9.316210e-05 1.875449e-11 1.665082e-10 12 -- 10 1/2 + --> 3/2 + 3.227259e+01 E2 Coulomb 9.507427e+00 3.501325e-09 7.048529e-16 6.257902e-15 12 -- 10 1/2 + --> 3/2 + 3.227259e+01 E2 Babushkin 7.256566e+00 2.672395e-09 5.379806e-16 4.776358e-15 12 -- 11 1/2 + --> 5/2 + 1.597912e+01 E2 Coulomb 2.211623e+00 6.710019e-09 3.311522e-16 1.455717e-15 12 -- 11 1/2 + --> 5/2 + 1.597912e+01 E2 Babushkin 1.652587e-01 5.013916e-10 2.474463e-17 1.087753e-16 13 -- 1 3/2 + --> 1/2 + 1.927244e+02 M1 Magnetic 8.240041e+04 1.424919e-07 1.022968e-12 5.423693e-11 13 -- 1 3/2 + --> 1/2 + 1.927244e+02 E2 Coulomb 3.994216e+02 6.907046e-10 4.958658e-15 2.629041e-13 13 -- 1 3/2 + --> 1/2 + 1.927244e+02 E2 Babushkin 2.753395e+03 4.761341e-09 3.418229e-14 1.812318e-12 13 -- 2 3/2 + --> 1/2 - 1.765945e+02 E1 Coulomb 7.241182e+08 1.627604e-03 9.810735e-09 4.766233e-07 13 -- 2 3/2 + --> 1/2 - 1.765945e+02 E1 Babushkin 4.017184e+08 9.029441e-04 5.442693e-09 2.644158e-07 13 -- 2 3/2 + --> 1/2 - 1.765945e+02 M2 Magnetic 9.065374e+02 2.037628e-09 1.228225e-14 5.966938e-13 13 -- 3 3/2 + --> 3/2 - 1.630766e+02 E1 Coulomb 1.519204e+10 4.336224e-02 2.228916e-07 9.999585e-06 13 -- 3 3/2 + --> 3/2 - 1.630766e+02 E1 Babushkin 1.465053e+10 4.181660e-02 2.149467e-07 9.643151e-06 13 -- 3 3/2 + --> 3/2 - 1.630766e+02 M2 Magnetic 1.258865e+03 3.593145e-09 1.846957e-14 8.286000e-13 13 -- 4 3/2 + --> 1/2 - 1.161526e+02 E1 Coulomb 1.628776e+10 1.286604e-01 3.355070e-07 1.072080e-05 13 -- 4 3/2 + --> 1/2 - 1.161526e+02 E1 Babushkin 1.142309e+10 9.023333e-02 2.353009e-07 7.518812e-06 13 -- 4 3/2 + --> 1/2 - 1.161526e+02 M2 Magnetic 5.417898e-03 4.279710e-14 1.116018e-19 3.566125e-18 13 -- 5 3/2 + --> 5/2 - 1.091526e+02 E1 Coulomb 9.444004e+07 8.989273e-04 2.070100e-09 6.216157e-08 13 -- 5 3/2 + --> 5/2 - 1.091526e+02 E1 Babushkin 1.265668e+08 1.204726e-03 2.774310e-09 8.330780e-08 13 -- 5 3/2 + --> 5/2 - 1.091526e+02 M2 Magnetic 1.307467e+00 1.244512e-11 2.865931e-17 8.605901e-16 13 -- 6 3/2 + --> 1/2 + 8.200235e+01 M1 Magnetic 2.622239e+05 5.886596e-06 7.650950e-12 1.725989e-10 13 -- 6 3/2 + --> 1/2 + 8.200235e+01 E2 Coulomb 2.161124e+03 4.851451e-08 6.305547e-14 1.422478e-12 13 -- 6 3/2 + --> 1/2 + 8.200235e+01 E2 Babushkin 3.798261e+03 8.526616e-08 1.108225e-13 2.500061e-12 13 -- 7 3/2 + --> 3/2 - 6.550977e+01 E1 Coulomb 5.392169e+09 2.374194e-01 1.969367e-07 3.549190e-06 13 -- 7 3/2 + --> 3/2 - 6.550977e+01 E1 Babushkin 5.433984e+09 2.392605e-01 1.984639e-07 3.576713e-06 13 -- 7 3/2 + --> 3/2 - 6.550977e+01 M2 Magnetic 4.175362e-01 1.838429e-11 1.524956e-17 2.748273e-16 13 -- 8 3/2 + --> 1/2 - 4.490664e+01 E1 Coulomb 2.971987e+09 4.062433e-01 1.583455e-07 1.956197e-06 13 -- 8 3/2 + --> 1/2 - 4.490664e+01 E1 Babushkin 1.063870e+09 1.454213e-01 5.668231e-08 7.002523e-07 13 -- 8 3/2 + --> 1/2 - 4.490664e+01 M2 Magnetic 9.655350e-03 1.319798e-12 5.144307e-19 6.355267e-18 13 -- 9 3/2 + --> 3/2 - 3.774202e+01 E1 Coulomb 1.115108e+08 2.567511e-02 7.069051e-09 7.339775e-08 13 -- 9 3/2 + --> 3/2 - 3.774202e+01 E1 Babushkin 1.185278e+06 2.729075e-04 7.513879e-11 7.801639e-10 13 -- 9 3/2 + --> 3/2 - 3.774202e+01 M2 Magnetic 2.705767e-02 6.229967e-12 1.715278e-18 1.780968e-17 13 -- 10 3/2 + --> 3/2 + 3.600856e+01 M1 Magnetic 6.889014e+04 1.826462e-05 4.577418e-12 4.534431e-11 13 -- 10 3/2 + --> 3/2 + 3.600856e+01 E2 Coulomb 5.853440e+00 1.551903e-09 3.889329e-16 3.852804e-15 13 -- 10 3/2 + --> 3/2 + 3.600856e+01 E2 Babushkin 8.075619e+00 2.141062e-09 5.365860e-16 5.315469e-15 13 -- 11 3/2 + --> 5/2 + 1.971509e+01 M1 Magnetic 7.986758e+04 1.290164e-04 9.692617e-12 5.256979e-11 13 -- 11 3/2 + --> 5/2 + 1.971509e+01 E2 Coulomb 2.327242e+00 3.759379e-09 2.824309e-16 1.531819e-15 13 -- 11 3/2 + --> 5/2 + 1.971509e+01 E2 Babushkin 1.571849e+00 2.539132e-09 1.907573e-16 1.034609e-15 13 -- 12 3/2 + --> 1/2 + 3.735974e+00 M1 Magnetic 1.144622e+02 2.717199e-05 7.330400e-14 7.534042e-14 13 -- 12 3/2 + --> 1/2 + 3.735974e+00 E2 Coulomb 6.227376e-03 1.478306e-09 3.988141e-18 4.098933e-18 13 -- 12 3/2 + --> 1/2 + 3.735974e+00 E2 Babushkin 7.488435e-05 1.777666e-11 4.795750e-20 4.928977e-20 14 -- 1 5/2 + --> 1/2 + 2.407685e+02 E2 Coulomb 3.934481e+01 3.489469e-11 3.909823e-16 2.589722e-14 14 -- 1 5/2 + --> 1/2 + 2.407685e+02 E2 Babushkin 5.449400e+03 4.833042e-09 5.415248e-14 3.586860e-12 14 -- 2 5/2 + --> 1/2 - 2.246386e+02 M2 Magnetic 1.031619e+01 1.126515e-11 1.098764e-16 6.790240e-15 14 -- 3 5/2 + --> 3/2 - 2.111207e+02 E1 Coulomb 1.140558e+09 1.500360e-03 1.292575e-08 7.507289e-07 14 -- 3 5/2 + --> 3/2 - 2.111207e+02 E1 Babushkin 4.762473e+09 6.264850e-03 5.397231e-08 3.134717e-06 14 -- 3 5/2 + --> 3/2 - 2.111207e+02 M2 Magnetic 6.439847e+02 8.471371e-10 7.298170e-15 4.238785e-13 14 -- 4 5/2 + --> 1/2 - 1.641967e+02 M2 Magnetic 6.199983e+01 1.733675e-10 9.034316e-16 4.080903e-14 14 -- 5 5/2 + --> 5/2 - 1.571967e+02 E1 Coulomb 8.782012e+10 2.798559e-01 1.336657e-06 5.780425e-05 14 -- 5 5/2 + --> 5/2 - 1.571967e+02 E1 Babushkin 1.051963e+11 3.352283e-01 1.601128e-06 6.924143e-05 14 -- 5 5/2 + --> 5/2 - 1.571967e+02 M2 Magnetic 3.347189e+03 1.066647e-08 5.094553e-14 2.203160e-12 14 -- 6 5/2 + --> 1/2 + 1.300464e+02 E2 Coulomb 2.319291e+02 1.305361e-09 4.267034e-15 1.526585e-13 14 -- 6 5/2 + --> 1/2 + 1.300464e+02 E2 Babushkin 3.205469e+03 1.804126e-08 5.897425e-14 2.109878e-12 14 -- 7 5/2 + --> 3/2 - 1.135539e+02 E1 Coulomb 2.804120e+10 2.370619e-01 5.908320e-07 1.845705e-05 14 -- 7 5/2 + --> 3/2 - 1.135539e+02 E1 Babushkin 2.342644e+10 1.980484e-01 4.935983e-07 1.541956e-05 14 -- 7 5/2 + --> 3/2 - 1.135539e+02 M2 Magnetic 2.090718e+01 1.767504e-10 4.405171e-16 1.376135e-14 14 -- 8 5/2 + --> 1/2 - 9.295073e+01 M2 Magnetic 8.542005e+00 1.316656e-10 2.198752e-16 5.622450e-15 14 -- 9 5/2 + --> 3/2 - 8.578612e+01 E1 Coulomb 3.065477e+10 6.010601e-01 8.549691e-07 2.017734e-05 14 -- 9 5/2 + --> 3/2 - 8.578612e+01 E1 Babushkin 1.730866e+10 3.393776e-01 4.827427e-07 1.139277e-05 14 -- 9 5/2 + --> 3/2 - 8.578612e+01 M2 Magnetic 6.285668e+01 1.232456e-09 1.753088e-15 4.137302e-14 14 -- 10 5/2 + --> 3/2 + 8.405266e+01 M1 Magnetic 5.532145e+06 1.153214e-04 1.574749e-10 3.641324e-09 14 -- 10 5/2 + --> 3/2 + 8.405266e+01 E2 Coulomb 3.369548e+03 7.024058e-08 9.591564e-14 2.217876e-12 14 -- 10 5/2 + --> 3/2 + 8.405266e+01 E2 Babushkin 5.767333e+03 1.202241e-07 1.641697e-13 3.796127e-12 14 -- 11 5/2 + --> 5/2 + 6.775919e+01 M1 Magnetic 8.906914e+06 3.543999e-04 3.145056e-10 5.862637e-09 14 -- 11 5/2 + --> 5/2 + 6.775919e+01 E2 Coulomb 4.764840e+03 1.895897e-07 1.682478e-13 3.136275e-12 14 -- 11 5/2 + --> 5/2 + 6.775919e+01 E2 Babushkin 2.863587e+03 1.139401e-07 1.011141e-13 1.884847e-12 14 -- 12 5/2 + --> 1/2 + 5.178007e+01 E2 Coulomb 9.785669e+01 8.725162e-09 4.521653e-15 6.441045e-14 14 -- 12 5/2 + --> 1/2 + 5.178007e+01 E2 Babushkin 5.775996e+01 5.150030e-09 2.668908e-15 3.801829e-14 14 -- 13 5/2 + --> 3/2 + 4.804410e+01 M1 Magnetic 1.089185e+06 1.215773e-04 5.424143e-11 7.169149e-10 14 -- 13 5/2 + --> 3/2 + 4.804410e+01 E2 Coulomb 9.113409e+01 1.017259e-08 4.538477e-15 5.998555e-14 14 -- 13 5/2 + --> 3/2 + 4.804410e+01 E2 Babushkin 1.341323e+01 1.497215e-09 6.679787e-16 8.828748e-15 ------------------------------------------------------------------------------------------------------------------------------------------------- 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] >> 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 3/2^- ... ... done. > Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^- ... ... done. > 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 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 and g_J factors: -------------------------------------------------------------------------------------------------------------------------------- Level J^P Energy M1 -- Amplitudes -- E2 -- Amplitudes -- M3 g_J [eV] -------------------------------------------------------------------------------------------------------------------------------- 1 3/2 - -3.38175290e+04 4.33167364e-03 -3.55759519e+01 -9.68418905e-01 1.00000000e+00 2 1/2 - -3.38155134e+04 1.02890544e-02 0.00000000e+00 0.00000000e+00 1.00000000e+00 3 1/2 + -3.37726122e+04 3.68669184e-02 0.00000000e+00 0.00000000e+00 1.00000000e+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] >> 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 3/2^- ... ... done. > Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^- ... ... done. > 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 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] >> 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 3/2^- ... ... done. > Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^- ... ... done. > 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 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] >> 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 3/2^- ... ... done. > Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^- ... ... done. > 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 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. (Re-) Define the standard grid with 392 grid points. 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] >> 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 3/2^- ... ... done. > Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^- ... ... done. > 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 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] >> 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. * 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] >> Radial box: box 10.1 a.u.; outermost orbital reaches 3.44 a.u., largest extent/box = 0.339 (2p_3/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 3/2^- ... ... done. > Compute CI matrix of dimension 2 x 2 for the symmetry 1/2^+ ... ... done. > 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 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. 0.464444 seconds (185.25 k allocations: 9.885 MiB, 99.35% 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. * 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] >> Radial box: box 10.1 a.u.; outermost orbital reaches 3.44 a.u., largest extent/box = 0.339 (2p_3/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 3/2^- ... ... done. > Compute CI matrix of dimension 2 x 2 for the symmetry 1/2^+ ... ... done. > 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 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] >> Radial box: box 10.1 a.u.; outermost orbital reaches 3.13 a.u., largest extent/box = 0.310 (2p_3/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 2 x 2 for the symmetry 2^+ ... ... done. > Compute CI matrix of dimension 1 x 1 for the symmetry 2^- ... ... done. > Compute CI matrix of dimension 3 x 3 for the symmetry 0^+ ... ... done. > Compute CI matrix of dimension 2 x 2 for the symmetry 1^- ... ... done. > Compute CI matrix of dimension 1 x 1 for the symmetry 1^+ ... ... done. > 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 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=-1.1201e-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 = 0.38705254107833437, 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=1.7219e-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 = 0.591623083160348, 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 = 0.9626596430689833, 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=1.8481e-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 = -1.559876097523019, cPhase = 0.22766821015152106 >> (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=-8.8028e-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 = 0.9671826319399467, cPhase = -0.1957416967730913 >> (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=-5.2504e-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 = 0.592855984713591, cPhase = -0.41847794563663787 >> (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 = 0.38758230532751825, cPhase = -0.5681034461177243 >> Generate continum orbitals in DFS potential for Subshell[101p_3/2, 101d_5/2, 101p_1/2, 101f_5/2, 101f_7/2, 101s_1/2, 101d_3/2] and for the energy 39.34779255075466 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[101p_3/2, 101d_5/2, 101p_1/2, 101f_5/2, 101f_7/2, 101s_1/2, 101d_3/2] and for the energy 40.989981828083174 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[101p_3/2, 101d_5/2, 101p_1/2, 101f_5/2, 101f_7/2, 101s_1/2, 101d_3/2] and for the energy 42.34724456573018 Step 3:: A total of 5 Auger lines are calculated, giving now rise to a total of 10 Auger decay lines. 2.131010 seconds (4.21 M allocations: 132.288 MiB, 1.50% gc time, 74.07% compilation time) ┌ Warning: No similar level found ! └ @ JenaAtomicCalculator.Cascade ~/.julia/packages/JenaAtomicCalculator/or9nG/src/module-Cascade-inc-computations.jl:234 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_3/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 3 x 3 for the symmetry 3/2^- ... ... done. > Compute CI matrix of dimension 3 x 3 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 - -1.250020801892e-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 1.341752776e-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] [eV] [a.u.] [a.u.] [a.u.] [a.u.] -------------------------------------------------------------------------------------------------------------------------- 1 1/2 + -1.36058741e+01 1.163943e+00 1.163943e+00 0.000000e+00 0.000000e+00 -------------------------------------------------------------------------------------------------------------------------- MultipolePolarizibility: the J = 1/2 tensor-polarizability zero and the bound on alpha0; no comparison against approved data, and the Coulomb gauge is deliberately not asserted. testModule_MultipolePolarizibility():: [OK] 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 2p_3/2 >> Radial box: box 614.1 a.u.; outermost orbital reaches 0.63 a.u., largest extent/box = 0.001 (2p_3/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 3 x 3 for the symmetry 3/2^- ... ... done. > Compute CI matrix of dimension 1 x 1 for the symmetry 5/2^- ... ... done. > Compute CI matrix of dimension 2 x 2 for the symmetry 5/2^+ ... ... done. > Compute CI matrix of dimension 3 x 3 for the symmetry 3/2^+ ... ... done. > Compute CI matrix of dimension 4 x 4 for the symmetry 1/2^+ ... ... done. > Compute CI matrix of dimension 3 x 3 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 + -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 2p_3/2 >> Radial box: box 614.1 a.u.; outermost orbital reaches 0.63 a.u., largest extent/box = 0.001 (2p_3/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 3 x 3 for the symmetry 3/2^- ... ... done. > Compute CI matrix of dimension 1 x 1 for the symmetry 5/2^- ... ... done. > Compute CI matrix of dimension 2 x 2 for the symmetry 5/2^+ ... ... done. > Compute CI matrix of dimension 3 x 3 for the symmetry 3/2^+ ... ... done. > Compute CI matrix of dimension 4 x 4 for the symmetry 1/2^+ ... ... done. > Compute CI matrix of dimension 3 x 3 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 + -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 Osc. strength 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 2.000860e-10 1.330424e-14 -- 5 -- 2 5/2 - --> 1/2 - 6.744190e+01 E2 Coulomb 3.629340e+02 1.464566e-08 5.516705e-09 2.388875e-13 -- 5 -- 2 5/2 - --> 1/2 - 6.744190e+01 E2 Babushkin 2.836794e+02 1.144746e-08 4.312011e-09 1.867212e-13 -- 5 -- 3 5/2 - --> 3/2 - 5.392403e+01 M1 Magnetic 1.120571e+06 8.846332e-05 1.332160e-05 7.375732e-10 -- 5 -- 3 5/2 - --> 3/2 - 5.392403e+01 E2 Coulomb 1.474636e+02 1.164149e-08 1.753081e-09 9.706230e-14 -- 5 -- 3 5/2 - --> 3/2 - 5.392403e+01 E2 Babushkin 3.735776e+01 2.949204e-09 4.441175e-10 2.458933e-14 -- 5 -- 4 5/2 - --> 1/2 - 7.000028e+00 E2 Coulomb 9.290255e-06 3.352735e-13 1.310810e-14 6.114957e-21 -- 5 -- 4 5/2 - --> 1/2 - 7.000028e+00 E2 Babushkin 1.175386e-05 4.241817e-13 1.658413e-14 7.736529e-21 -- 7 -- 1 3/2 - --> 1/2 + 1.272146e+02 E1 Coulomb 6.109131e+09 3.673154e-02 1.739906e-02 4.021103e-06 4.433155e-06 7 -- 1 3/2 - --> 1/2 + 1.272146e+02 E1 Babushkin 9.430239e+09 5.669991e-02 2.685771e-02 6.207096e-06 6.843151e-06 7 -- 1 3/2 - --> 1/2 + 1.272146e+02 M2 Magnetic 1.244164e+02 7.480613e-10 3.543430e-10 8.189234e-14 -- 7 -- 2 3/2 - --> 1/2 - 1.110848e+02 M1 Magnetic 9.600652e+05 8.669783e-06 3.586016e-06 6.319264e-10 -- 7 -- 2 3/2 - --> 1/2 - 1.110848e+02 E2 Coulomb 5.583654e+02 5.042268e-09 2.085595e-09 3.675228e-13 -- 7 -- 2 3/2 - --> 1/2 - 1.110848e+02 E2 Babushkin 1.955580e+03 1.765969e-08 7.304443e-09 1.287186e-12 -- 7 -- 3 3/2 - --> 3/2 - 9.756688e+01 M1 Magnetic 8.740696e+05 1.164956e-05 2.116078e-06 5.753230e-10 -- 7 -- 3 3/2 - --> 3/2 - 9.756688e+01 E2 Coulomb 1.372670e+03 1.829489e-08 3.323164e-09 9.035078e-13 -- 7 -- 3 3/2 - --> 3/2 - 9.756688e+01 E2 Babushkin 2.816485e+03 3.753799e-08 6.818566e-09 1.853844e-12 -- 7 -- 4 3/2 - --> 1/2 - 5.064288e+01 M1 Magnetic 2.140241e+05 2.039757e-05 3.846328e-06 1.408732e-10 -- 7 -- 4 3/2 - --> 1/2 - 5.064288e+01 E2 Coulomb 4.559470e+01 4.345403e-09 8.194038e-10 3.001097e-14 -- 7 -- 4 3/2 - --> 1/2 - 5.064288e+01 E2 Babushkin 1.344864e+01 1.281723e-09 2.416919e-10 8.852057e-15 -- 7 -- 5 3/2 - --> 5/2 - 4.364285e+01 M1 Magnetic 1.123830e+05 1.673525e-05 9.065119e-07 7.397182e-11 -- 7 -- 5 3/2 - --> 5/2 - 4.364285e+01 E2 Coulomb 1.121432e+01 1.669953e-09 9.045775e-11 7.381397e-15 -- 7 -- 5 3/2 - --> 5/2 - 4.364285e+01 E2 Babushkin 1.179942e+01 1.757083e-09 9.517737e-11 7.766521e-15 -- 7 -- 6 3/2 - --> 1/2 + 1.649258e+01 E1 Coulomb 3.552395e+07 9.802254e-02 6.019553e-03 2.338229e-08 1.183041e-05 7 -- 6 3/2 - --> 1/2 + 1.649258e+01 E1 Babushkin 5.274567e+05 1.455431e-03 8.937783e-05 3.471783e-10 1.756569e-07 7 -- 6 3/2 - --> 1/2 + 1.649258e+01 M2 Magnetic 2.701847e-04 7.455305e-13 4.578295e-14 1.778388e-19 -- 10 -- 1 3/2 + --> 1/2 + 1.567158e+02 M1 Magnetic 4.066708e+05 1.307902e-06 7.631989e-07 2.676756e-10 -- 10 -- 1 3/2 + --> 1/2 + 1.567158e+02 E2 Coulomb 8.628263e+00 2.774953e-11 1.619265e-11 5.679226e-15 -- 10 -- 1 3/2 + --> 1/2 + 1.567158e+02 E2 Babushkin 7.008573e+01 2.254041e-10 1.315298e-10 4.613126e-14 -- 10 -- 2 3/2 + --> 1/2 - 1.405860e+02 E1 Coulomb 1.489824e+10 6.637122e-02 3.474332e-02 9.806196e-06 8.010389e-06 10 -- 2 3/2 + --> 1/2 - 1.405860e+02 E1 Babushkin 1.803008e+10 8.032353e-02 4.204693e-02 1.186762e-05 9.694302e-06 10 -- 2 3/2 + --> 1/2 - 1.405860e+02 M2 Magnetic 8.524598e+01 3.797685e-10 1.987973e-10 5.610993e-14 -- 10 -- 3 3/2 + --> 3/2 - 1.270681e+02 E1 Coulomb 2.799423e+09 1.689001e-02 3.995637e-03 1.842614e-06 4.076935e-06 10 -- 3 3/2 + --> 3/2 - 1.270681e+02 E1 Babushkin 3.652369e+09 2.203616e-02 5.213052e-03 2.404033e-06 5.319120e-06 10 -- 3 3/2 + --> 3/2 - 1.270681e+02 M2 Magnetic 5.165715e+01 3.116678e-10 7.373063e-11 3.400136e-14 -- 10 -- 4 3/2 + --> 1/2 - 8.014408e+01 E1 Coulomb 2.358430e+07 5.671259e-04 1.692390e-04 1.552347e-08 6.844682e-08 10 -- 4 3/2 + --> 1/2 - 8.014408e+01 E1 Babushkin 8.550089e+06 2.056019e-04 6.135474e-05 5.627771e-09 2.481423e-08 10 -- 4 3/2 + --> 1/2 - 8.014408e+01 M2 Magnetic 6.836386e+00 1.643929e-10 4.905735e-11 4.499791e-15 -- 10 -- 5 3/2 + --> 5/2 - 7.314405e+01 E1 Coulomb 1.629425e+09 5.154283e-02 4.679243e-03 1.072507e-06 1.866222e-05 10 -- 5 3/2 + --> 5/2 - 7.314405e+01 E1 Babushkin 2.520349e+09 7.972498e-02 7.237721e-03 1.658924e-06 2.886619e-05 10 -- 5 3/2 + --> 5/2 - 7.314405e+01 M2 Magnetic 7.499456e-02 2.372267e-12 2.153629e-13 4.936232e-17 -- 10 -- 6 3/2 + --> 1/2 + 4.599379e+01 M1 Magnetic 8.475000e+05 1.078234e-04 1.846553e-05 5.578347e-10 -- 10 -- 6 3/2 + --> 1/2 + 4.599379e+01 E2 Coulomb 1.390261e+01 1.768763e-09 3.029134e-10 9.150865e-15 -- 10 -- 6 3/2 + --> 1/2 + 4.599379e+01 E2 Babushkin 1.541466e+00 1.961134e-10 3.358582e-11 1.014611e-15 -- 10 -- 7 3/2 + --> 3/2 - 2.950120e+01 E1 Coulomb 6.077502e+05 2.930061e-04 1.609296e-05 4.000284e-10 7.072623e-08 10 -- 7 3/2 + --> 3/2 - 2.950120e+01 E1 Babushkin 9.719057e+05 4.685714e-04 2.573565e-05 6.397200e-10 1.131044e-07 10 -- 7 3/2 + --> 3/2 - 2.950120e+01 M2 Magnetic 3.635623e-05 1.752792e-14 9.626973e-16 2.393010e-20 -- 10 -- 8 3/2 + --> 1/2 - 8.898072e+00 E1 Coulomb 3.112840e+06 5.469402e-02 1.812113e-03 2.048908e-09 6.601059e-06 10 -- 8 3/2 + --> 1/2 - 8.898072e+00 E1 Babushkin 2.290275e+04 4.024117e-04 1.333264e-05 1.507486e-11 4.856735e-08 10 -- 8 3/2 + --> 1/2 - 8.898072e+00 M2 Magnetic 2.080796e-05 3.656053e-13 1.211318e-14 1.369605e-20 -- 10 -- 9 3/2 + --> 3/2 - 1.733459e+00 E1 Coulomb 3.190294e+04 7.581599e-02 2.446775e-04 2.099890e-11 1.830057e-05 10 -- 9 3/2 + --> 3/2 - 1.733459e+00 E1 Babushkin 2.391314e+03 5.682856e-03 1.834002e-05 1.573991e-12 1.371736e-06 10 -- 9 3/2 + --> 3/2 - 1.733459e+00 M2 Magnetic 7.124218e-10 1.693040e-15 5.463872e-18 4.689246e-25 -- 11 -- 1 5/2 + --> 1/2 + 1.730093e+02 E2 Coulomb 1.485573e+02 3.551047e-10 3.431363e-10 9.778217e-14 -- 11 -- 1 5/2 + --> 1/2 + 1.730093e+02 E2 Babushkin 1.312449e+03 3.137219e-09 3.031483e-09 8.638696e-13 -- 11 -- 2 5/2 + --> 1/2 - 1.568794e+02 M2 Magnetic 7.710905e+01 2.472169e-10 2.166132e-10 5.075410e-14 -- 11 -- 3 5/2 + --> 3/2 - 1.433616e+02 E1 Coulomb 1.541533e+10 6.476278e-02 2.592800e-02 1.014655e-05 1.563253e-05 11 -- 3 5/2 + --> 3/2 - 1.433616e+02 E1 Babushkin 1.579866e+10 6.637322e-02 2.657275e-02 1.039886e-05 1.602126e-05 11 -- 3 5/2 + --> 3/2 - 1.433616e+02 M2 Magnetic 1.189667e+02 4.998020e-10 2.000975e-10 7.830528e-14 -- 11 -- 4 5/2 + --> 1/2 - 9.643756e+01 M2 Magnetic 1.592148e+01 2.197434e-10 1.183594e-10 1.047971e-14 -- 11 -- 5 5/2 + --> 5/2 - 8.943753e+01 E1 Coulomb 3.169898e+09 5.484749e-02 9.132635e-03 2.086464e-06 1.985874e-05 11 -- 5 5/2 + --> 5/2 - 8.943753e+01 E1 Babushkin 4.452054e+09 7.703214e-02 1.282659e-02 2.930395e-06 2.789119e-05 11 -- 5 5/2 + --> 5/2 - 8.943753e+01 M2 Magnetic 2.312477e+00 4.001188e-11 6.662364e-12 1.522100e-15 -- 11 -- 6 5/2 + --> 1/2 + 6.228726e+01 E2 Coulomb 4.949420e+02 2.535289e-08 8.819979e-09 3.257767e-13 -- 11 -- 6 5/2 + --> 1/2 + 6.228726e+01 E2 Babushkin 2.889564e+02 1.480149e-08 5.149268e-09 1.901945e-13 -- 11 -- 7 5/2 + --> 3/2 - 4.579468e+01 E1 Coulomb 1.757746e+08 2.265594e-02 2.897396e-03 1.156970e-07 5.468722e-06 11 -- 7 5/2 + --> 3/2 - 4.579468e+01 E1 Babushkin 4.455860e+07 5.743246e-03 7.344855e-04 2.932900e-08 1.386313e-06 11 -- 7 5/2 + --> 3/2 - 4.579468e+01 M2 Magnetic 2.400340e-02 3.093845e-12 3.956621e-13 1.579932e-17 -- 11 -- 8 5/2 + --> 1/2 - 2.519154e+01 M2 Magnetic 9.680161e-04 7.495300e-13 1.054592e-13 6.371598e-19 -- 11 -- 9 5/2 + --> 3/2 - 1.802693e+01 E1 Coulomb 1.668599e+08 3.525797e-01 1.774966e-02 1.098292e-07 8.510618e-05 11 -- 9 5/2 + --> 3/2 - 1.802693e+01 E1 Babushkin 1.886100e+07 3.985383e-02 2.006331e-03 1.241453e-08 9.619972e-06 11 -- 9 5/2 + --> 3/2 - 1.802693e+01 M2 Magnetic 1.156093e-03 2.442857e-12 1.229789e-13 7.609540e-19 -- 11 -- 10 5/2 + --> 3/2 + 1.629347e+01 M1 Magnetic 2.486300e+04 7.115138e-05 3.237486e-06 1.636512e-11 -- 11 -- 10 5/2 + --> 3/2 + 1.629347e+01 E2 Coulomb 1.937976e-01 5.545980e-10 2.523497e-11 1.275599e-16 -- 11 -- 10 5/2 + --> 3/2 + 1.629347e+01 E2 Babushkin 2.266722e-02 6.486764e-11 2.951567e-12 1.491983e-17 -- 12 -- 1 1/2 + --> 1/2 + 1.889884e+02 M1 Magnetic 5.170389e+05 9.481750e-07 3.336133e-07 3.403212e-10 -- 12 -- 2 1/2 + --> 1/2 - 1.728585e+02 E1 Coulomb 3.668702e+09 8.792467e-03 2.829575e-03 2.414784e-06 1.061169e-06 12 -- 2 1/2 + --> 1/2 - 1.728585e+02 E1 Babushkin 4.541713e+09 1.088474e-02 3.502905e-03 2.989410e-06 1.313686e-06 12 -- 3 1/2 + --> 3/2 - 1.593407e+02 E1 Coulomb 1.650509e+09 5.050202e-03 7.490744e-04 1.086385e-06 1.219025e-06 12 -- 3 1/2 + --> 3/2 - 1.593407e+02 E1 Babushkin 2.482409e+09 7.595638e-03 1.126628e-03 1.633951e-06 1.833446e-06 12 -- 3 1/2 + --> 3/2 - 1.593407e+02 M2 Magnetic 4.603401e+02 1.408542e-09 2.089229e-10 3.030014e-13 -- 12 -- 4 1/2 + --> 1/2 - 1.124167e+02 E1 Coulomb 1.055971e+10 9.200911e-02 1.925667e-02 6.950529e-06 1.110464e-05 12 -- 4 1/2 + --> 1/2 - 1.124167e+02 E1 Babushkin 1.047260e+10 9.125007e-02 1.909781e-02 6.893190e-06 1.101303e-05 12 -- 5 1/2 + --> 5/2 - 1.054166e+02 M2 Magnetic 8.530738e-02 9.014256e-13 5.897086e-14 5.615034e-17 -- 12 -- 6 1/2 + --> 1/2 + 7.826638e+01 M1 Magnetic 1.750544e+06 4.519789e-05 6.585867e-06 1.152229e-09 -- 12 -- 7 1/2 + --> 3/2 - 6.177379e+01 E1 Coulomb 6.496395e+08 3.411383e-02 1.961663e-03 4.276005e-07 8.234443e-06 12 -- 7 1/2 + --> 3/2 - 6.177379e+01 E1 Babushkin 1.169880e+09 6.143265e-02 3.532589e-03 7.700288e-07 1.482870e-05 12 -- 7 1/2 + --> 3/2 - 6.177379e+01 M2 Magnetic 4.605341e-01 2.418354e-11 1.390637e-12 3.031290e-16 -- 12 -- 8 1/2 + --> 1/2 - 4.117066e+01 E1 Coulomb 4.241454e+07 7.523538e-03 5.766729e-04 2.791776e-08 9.080210e-07 12 -- 8 1/2 + --> 1/2 - 4.117066e+01 E1 Babushkin 3.160475e+07 5.606086e-03 4.297018e-04 2.080263e-08 6.766024e-07 12 -- 9 1/2 + --> 3/2 - 3.400605e+01 E1 Coulomb 1.118723e+08 3.521479e-02 1.114733e-03 7.363572e-08 8.500196e-06 12 -- 9 1/2 + --> 3/2 - 3.400605e+01 E1 Babushkin 2.002034e+07 6.301934e-03 1.994893e-04 1.317763e-08 1.521170e-06 12 -- 9 1/2 + --> 3/2 - 3.400605e+01 M2 Magnetic 6.206679e-03 1.953717e-12 6.184541e-14 4.085311e-18 -- 12 -- 10 1/2 + --> 3/2 + 3.227259e+01 M1 Magnetic 6.324261e+04 2.329052e-05 6.996852e-07 4.162704e-11 -- 12 -- 10 1/2 + --> 3/2 + 3.227259e+01 E2 Coulomb 2.376857e+00 8.753313e-10 2.629637e-11 1.564475e-15 -- 12 -- 10 1/2 + --> 3/2 + 3.227259e+01 E2 Babushkin 1.814141e+00 6.680986e-10 2.007077e-11 1.194090e-15 -- 12 -- 11 1/2 + --> 5/2 + 1.597912e+01 E2 Coulomb 3.686039e-01 1.118336e-09 1.108980e-11 2.426195e-16 -- 12 -- 11 1/2 + --> 5/2 + 1.597912e+01 E2 Babushkin 2.754312e-02 8.356526e-11 8.286609e-13 1.812921e-17 -- 13 -- 1 3/2 + --> 1/2 + 1.927244e+02 M1 Magnetic 4.120020e+04 7.124594e-08 5.112654e-08 2.711847e-11 -- 13 -- 1 3/2 + --> 1/2 + 1.927244e+02 E2 Coulomb 1.997108e+02 3.453523e-10 2.478270e-10 1.314520e-13 -- 13 -- 1 3/2 + --> 1/2 + 1.927244e+02 E2 Babushkin 1.376698e+03 2.380671e-09 1.708384e-09 9.061588e-13 -- 13 -- 2 3/2 + --> 1/2 - 1.765945e+02 E1 Coulomb 3.620591e+08 8.138018e-04 5.351129e-04 2.383116e-07 9.821830e-08 13 -- 2 3/2 + --> 1/2 - 1.765945e+02 E1 Babushkin 2.008592e+08 4.514721e-04 2.968641e-04 1.322079e-07 5.448848e-08 13 -- 2 3/2 + --> 1/2 - 1.765945e+02 M2 Magnetic 4.532687e+02 1.018814e-09 6.699181e-10 2.983469e-13 -- 13 -- 3 3/2 + --> 3/2 - 1.630766e+02 E1 Coulomb 3.798011e+09 1.084056e-02 3.291267e-03 2.499896e-06 2.616710e-06 13 -- 3 3/2 + --> 3/2 - 1.630766e+02 E1 Babushkin 3.662632e+09 1.045415e-02 3.173950e-03 2.410788e-06 2.523437e-06 13 -- 3 3/2 + --> 3/2 - 1.630766e+02 M2 Magnetic 3.147163e+02 8.982862e-10 2.727257e-10 2.071500e-13 -- 13 -- 4 3/2 + --> 1/2 - 1.161526e+02 E1 Coulomb 8.143879e+09 6.433019e-02 2.782233e-02 5.360399e-06 7.764056e-06 13 -- 4 3/2 + --> 1/2 - 1.161526e+02 E1 Babushkin 5.711543e+09 4.511666e-02 1.951262e-02 3.759406e-06 5.445161e-06 13 -- 4 3/2 + --> 1/2 - 1.161526e+02 M2 Magnetic 2.708949e-03 2.139855e-14 9.254716e-15 1.783063e-18 -- 13 -- 5 3/2 + --> 5/2 - 1.091526e+02 E1 Coulomb 1.574001e+07 1.498212e-04 2.029718e-05 1.036026e-08 5.424608e-08 13 -- 5 3/2 + --> 5/2 - 1.091526e+02 E1 Babushkin 2.109447e+07 2.007877e-04 2.720192e-05 1.388463e-08 7.269961e-08 13 -- 5 3/2 + --> 5/2 - 1.091526e+02 M2 Magnetic 2.179111e-01 2.074186e-12 2.810025e-13 1.434317e-16 -- 13 -- 6 3/2 + --> 1/2 + 8.200235e+01 M1 Magnetic 1.311120e+05 2.943298e-06 8.986905e-07 8.629946e-11 -- 13 -- 6 3/2 + --> 1/2 + 8.200235e+01 E2 Coulomb 1.080562e+03 2.425726e-08 7.406578e-09 7.112389e-13 -- 13 -- 6 3/2 + --> 1/2 + 8.200235e+01 E2 Babushkin 1.899130e+03 4.263308e-08 1.301735e-08 1.250030e-12 -- 13 -- 7 3/2 + --> 3/2 - 6.550977e+01 E1 Coulomb 1.348042e+09 5.935484e-02 7.239054e-03 8.872975e-07 1.432715e-05 13 -- 7 3/2 + --> 3/2 - 6.550977e+01 E1 Babushkin 1.358496e+09 5.981513e-02 7.295191e-03 8.941783e-07 1.443826e-05 13 -- 7 3/2 + --> 3/2 - 6.550977e+01 M2 Magnetic 1.043841e-01 4.596072e-12 5.605476e-13 6.870683e-17 -- 13 -- 8 3/2 + --> 1/2 - 4.490664e+01 E1 Coulomb 1.485994e+09 2.031217e-01 3.396381e-02 9.780987e-07 2.451489e-05 13 -- 8 3/2 + --> 1/2 - 4.490664e+01 E1 Babushkin 5.319352e+08 7.271066e-02 1.215789e-02 3.501261e-07 8.775500e-06 13 -- 8 3/2 + --> 1/2 - 4.490664e+01 M2 Magnetic 4.827675e-03 6.598988e-13 1.103411e-13 3.177633e-18 -- 13 -- 9 3/2 + --> 3/2 - 3.774202e+01 E1 Coulomb 2.787770e+07 6.418778e-03 4.510214e-04 1.834944e-08 1.549374e-06 13 -- 9 3/2 + --> 3/2 - 3.774202e+01 E1 Babushkin 2.963194e+05 6.822687e-05 4.794024e-06 1.950410e-10 1.646870e-08 13 -- 9 3/2 + --> 3/2 - 3.774202e+01 M2 Magnetic 6.764418e-03 1.557492e-12 1.094386e-13 4.452421e-18 -- 13 -- 10 3/2 + --> 3/2 + 3.600856e+01 M1 Magnetic 1.722253e+04 4.566154e-06 3.061089e-07 1.133608e-11 -- 13 -- 10 3/2 + --> 3/2 + 3.600856e+01 E2 Coulomb 1.463360e+00 3.879759e-10 2.600939e-11 9.632011e-16 -- 13 -- 10 3/2 + --> 3/2 + 3.600856e+01 E2 Babushkin 2.018905e+00 5.352656e-10 3.588349e-11 1.328867e-15 -- 13 -- 11 3/2 + --> 5/2 + 1.971509e+01 M1 Magnetic 1.331126e+04 2.150274e-05 5.261637e-07 8.761632e-12 -- 13 -- 11 3/2 + --> 5/2 + 1.971509e+01 E2 Coulomb 3.878737e-01 6.265632e-10 1.533176e-11 2.553031e-16 -- 13 -- 11 3/2 + --> 5/2 + 1.971509e+01 E2 Babushkin 2.619748e-01 4.231886e-10 1.035526e-11 1.724349e-16 -- 13 -- 12 3/2 + --> 1/2 + 3.735974e+00 M1 Magnetic 5.723112e+01 1.358600e-05 1.889927e-07 3.767021e-14 -- 13 -- 12 3/2 + --> 1/2 + 3.735974e+00 E2 Coulomb 3.113688e-03 7.391529e-10 1.028224e-11 2.049467e-18 -- 13 -- 12 3/2 + --> 1/2 + 3.735974e+00 E2 Babushkin 3.744217e-05 8.888332e-12 1.236442e-13 2.464489e-20 -- 14 -- 1 5/2 + --> 1/2 + 2.407685e+02 E2 Coulomb 1.967240e+01 1.744734e-11 2.346226e-11 1.294861e-14 -- 14 -- 1 5/2 + --> 1/2 + 2.407685e+02 E2 Babushkin 2.724700e+03 2.416521e-09 3.249609e-09 1.793430e-12 -- 14 -- 2 5/2 + --> 1/2 - 2.246386e+02 M2 Magnetic 5.158095e+00 5.632575e-12 7.066953e-12 3.395120e-15 -- 14 -- 3 5/2 + --> 3/2 - 2.111207e+02 E1 Coulomb 2.851395e+08 3.750900e-04 2.211451e-04 1.876822e-07 9.053975e-08 14 -- 3 5/2 + --> 3/2 - 2.111207e+02 E1 Babushkin 1.190618e+09 1.566213e-03 9.234055e-04 7.836792e-07 3.780546e-07 14 -- 3 5/2 + --> 3/2 - 2.111207e+02 M2 Magnetic 1.609962e+02 2.117843e-10 1.248635e-10 1.059696e-13 -- 14 -- 4 5/2 + --> 1/2 - 1.641967e+02 M2 Magnetic 3.099992e+01 8.668376e-11 7.949561e-11 2.040451e-14 -- 14 -- 5 5/2 + --> 5/2 - 1.571967e+02 E1 Coulomb 1.463669e+10 4.664265e-02 1.365043e-02 9.634042e-06 1.688800e-05 14 -- 5 5/2 + --> 5/2 - 1.571967e+02 E1 Babushkin 1.753271e+10 5.587139e-02 1.635131e-02 1.154024e-05 2.022947e-05 14 -- 5 5/2 + --> 5/2 - 1.571967e+02 M2 Magnetic 5.578649e+02 1.777745e-09 5.202745e-10 3.671933e-13 -- 14 -- 6 5/2 + --> 1/2 + 1.300464e+02 E2 Coulomb 1.159646e+02 6.526805e-10 4.740673e-10 7.632926e-14 -- 14 -- 6 5/2 + --> 1/2 + 1.300464e+02 E2 Babushkin 1.602734e+03 9.020632e-09 6.552036e-09 1.054939e-12 -- 14 -- 7 5/2 + --> 3/2 - 1.135539e+02 E1 Coulomb 7.010300e+09 5.926547e-02 1.879380e-02 4.614263e-06 1.430558e-05 14 -- 7 5/2 + --> 3/2 - 1.135539e+02 E1 Babushkin 5.856610e+09 4.951210e-02 1.570089e-02 3.854890e-06 1.195130e-05 14 -- 7 5/2 + --> 3/2 - 1.135539e+02 M2 Magnetic 5.226794e+00 4.418761e-11 1.401242e-11 3.440338e-15 -- 14 -- 8 5/2 + --> 1/2 - 9.295073e+01 M2 Magnetic 4.271003e+00 6.583279e-11 3.417716e-11 2.811225e-15 -- 14 -- 9 5/2 + --> 3/2 - 8.578612e+01 E1 Coulomb 7.663693e+09 1.502650e-01 3.599861e-02 5.044334e-06 3.627118e-05 14 -- 9 5/2 + --> 3/2 - 8.578612e+01 E1 Babushkin 4.327165e+09 8.484441e-02 2.032596e-02 2.848192e-06 2.047986e-05 14 -- 9 5/2 + --> 3/2 - 8.578612e+01 M2 Magnetic 1.571417e+01 3.081139e-10 7.381407e-11 1.034326e-14 -- 14 -- 10 5/2 + --> 3/2 + 8.405266e+01 M1 Magnetic 1.383036e+06 2.883036e-05 6.767252e-06 9.103309e-10 -- 14 -- 10 5/2 + --> 3/2 + 8.405266e+01 E2 Coulomb 8.423869e+02 1.756014e-08 4.121833e-09 5.544691e-13 -- 14 -- 10 5/2 + --> 3/2 + 8.405266e+01 E2 Babushkin 1.441833e+03 3.005602e-08 7.054948e-09 9.490319e-13 -- 14 -- 11 5/2 + --> 5/2 + 6.775919e+01 M1 Magnetic 1.484486e+06 5.906665e-05 7.451267e-06 9.771062e-10 -- 14 -- 11 5/2 + --> 5/2 + 6.775919e+01 E2 Coulomb 7.941400e+02 3.159828e-08 3.986127e-09 5.227125e-13 -- 14 -- 11 5/2 + --> 5/2 + 6.775919e+01 E2 Babushkin 4.772645e+02 1.899002e-08 2.395594e-09 3.141412e-13 -- 14 -- 12 5/2 + --> 1/2 + 5.178007e+01 E2 Coulomb 4.892835e+01 4.362581e-09 1.261673e-09 3.220522e-14 -- 14 -- 12 5/2 + --> 1/2 + 5.178007e+01 E2 Babushkin 2.887998e+01 2.575015e-09 7.447033e-10 1.900915e-14 -- 14 -- 13 5/2 + --> 3/2 + 4.804410e+01 M1 Magnetic 2.722964e+05 3.039433e-05 4.077965e-06 1.792287e-10 -- 14 -- 13 5/2 + --> 3/2 + 4.804410e+01 E2 Coulomb 2.278352e+01 2.543148e-09 3.412106e-10 1.499639e-14 -- 14 -- 13 5/2 + --> 3/2 + 4.804410e+01 E2 Babushkin 3.353307e+00 3.743037e-10 5.021980e-11 2.207187e-15 -- 15 -- 1 3/2 + --> 1/2 + 2.639636e+02 M1 Magnetic 8.757852e+03 5.894353e-09 5.793351e-09 5.764523e-12 -- 15 -- 1 3/2 + --> 1/2 + 2.639636e+02 E2 Coulomb 1.917469e-01 1.290527e-13 1.268413e-13 1.262101e-16 -- 15 -- 1 3/2 + --> 1/2 + 2.639636e+02 E2 Babushkin 7.214164e+03 4.855395e-09 4.772196e-09 4.748449e-12 -- 15 -- 2 3/2 + --> 1/2 - 2.478338e+02 E1 Coulomb 5.781538e+07 4.701461e-05 4.338533e-05 3.805477e-08 5.674226e-09 15 -- 2 3/2 + --> 1/2 - 2.478338e+02 E1 Babushkin 1.762671e+08 1.433378e-04 1.322728e-04 1.160211e-07 1.729953e-08 15 -- 2 3/2 + --> 1/2 - 2.478338e+02 M2 Magnetic 5.278327e+01 4.292257e-11 3.960918e-11 3.474258e-14 -- 15 -- 3 3/2 + --> 3/2 - 2.343159e+02 E1 Coulomb 3.291935e+07 3.167502e-05 1.381778e-05 2.166791e-08 7.645761e-09 15 -- 3 3/2 + --> 3/2 - 2.343159e+02 E1 Babushkin 1.100379e+08 1.058786e-04 4.618803e-05 7.242829e-08 2.555712e-08 15 -- 3 3/2 + --> 3/2 - 2.343159e+02 M2 Magnetic 1.866428e+02 1.795879e-10 7.834266e-11 1.228505e-13 -- 15 -- 4 3/2 + --> 1/2 - 1.873919e+02 E1 Coulomb 9.761168e+08 1.836201e-03 1.281211e-03 6.424917e-07 2.216124e-07 15 -- 4 3/2 + --> 1/2 - 1.873919e+02 E1 Babushkin 2.016649e+09 3.793577e-03 2.646971e-03 1.327383e-06 4.578494e-07 15 -- 4 3/2 + --> 1/2 - 1.873919e+02 M2 Magnetic 3.590536e+01 6.754261e-11 4.712791e-11 2.363334e-14 -- 15 -- 5 3/2 + --> 5/2 - 1.803919e+02 E1 Coulomb 1.589074e+09 3.350921e-03 7.502560e-04 1.045948e-06 1.213275e-06 15 -- 5 3/2 + --> 5/2 - 1.803919e+02 E1 Babushkin 1.854992e+09 3.911670e-03 8.758051e-04 1.220978e-06 1.416306e-06 15 -- 5 3/2 + --> 5/2 - 1.803919e+02 M2 Magnetic 4.357355e+02 9.188465e-10 2.057255e-10 2.868063e-13 -- 15 -- 6 3/2 + --> 1/2 + 1.532416e+02 M1 Magnetic 4.259479e+04 1.465202e-07 8.360333e-08 2.803640e-11 -- 15 -- 6 3/2 + --> 1/2 + 1.532416e+02 E2 Coulomb 8.530032e+01 2.934213e-10 1.674240e-10 5.614569e-14 -- 15 -- 6 3/2 + --> 1/2 + 1.532416e+02 E2 Babushkin 2.541936e+03 8.743905e-09 4.989209e-09 1.673132e-12 -- 15 -- 7 3/2 + --> 3/2 - 1.367490e+02 E1 Coulomb 8.236687e+09 3.987043e-02 1.015067e-02 5.421486e-06 9.623979e-06 15 -- 7 3/2 + --> 3/2 - 1.367490e+02 E1 Babushkin 1.011648e+10 4.896972e-02 1.246727e-02 6.658786e-06 1.182038e-05 15 -- 7 3/2 + --> 3/2 - 1.367490e+02 M2 Magnetic 3.234575e+02 1.565725e-09 3.986202e-10 2.129036e-13 -- 15 -- 8 3/2 + --> 1/2 - 1.161459e+02 E1 Coulomb 1.095171e+10 8.652493e-02 3.741921e-02 7.208543e-06 1.044275e-05 15 -- 8 3/2 + --> 1/2 - 1.161459e+02 E1 Babushkin 8.534877e+09 6.743056e-02 2.916152e-02 5.617758e-06 8.138241e-06 15 -- 8 3/2 + --> 1/2 - 1.161459e+02 M2 Magnetic 3.074000e+01 2.428641e-10 1.050308e-10 2.023344e-14 -- 15 -- 9 3/2 + --> 3/2 - 1.089813e+02 E1 Coulomb 8.838743e+09 8.452902e-02 1.715052e-02 5.817766e-06 2.040373e-05 15 -- 9 3/2 + --> 3/2 - 1.089813e+02 E1 Babushkin 7.066378e+09 6.757908e-02 1.371146e-02 4.651175e-06 1.631233e-05 15 -- 9 3/2 + --> 3/2 - 1.089813e+02 M2 Magnetic 8.649444e-02 8.271867e-13 1.678321e-13 5.693167e-17 -- 15 -- 10 3/2 + --> 3/2 + 1.072478e+02 M1 Magnetic 1.094457e+06 1.098258e-05 2.192868e-06 7.203848e-10 -- 15 -- 10 3/2 + --> 3/2 + 1.072478e+02 E2 Coulomb 1.835521e+02 1.841896e-09 3.677673e-10 1.208162e-13 -- 15 -- 10 3/2 + --> 3/2 + 1.072478e+02 E2 Babushkin 6.285397e+02 6.307226e-09 1.259350e-09 4.137123e-13 -- 15 -- 11 3/2 + --> 5/2 + 9.095433e+01 M1 Magnetic 1.595326e+05 2.624522e-06 2.962797e-07 1.050063e-10 -- 15 -- 11 3/2 + --> 5/2 + 9.095433e+01 E2 Coulomb 7.095924e+02 1.167373e-08 1.317836e-09 4.670622e-13 -- 15 -- 11 3/2 + --> 5/2 + 9.095433e+01 E2 Babushkin 1.523262e+03 2.505967e-08 2.828962e-09 1.002629e-12 -- 15 -- 12 3/2 + --> 1/2 + 7.497521e+01 M1 Magnetic 1.486842e+06 4.366992e-05 1.219129e-05 9.786569e-10 -- 15 -- 12 3/2 + --> 1/2 + 7.497521e+01 E2 Coulomb 2.690068e+02 7.900981e-09 2.205709e-09 1.770635e-13 -- 15 -- 12 3/2 + --> 1/2 + 7.497521e+01 E2 Babushkin 2.461009e+02 7.228214e-09 2.017894e-09 1.619866e-13 -- 15 -- 13 3/2 + --> 3/2 + 7.123924e+01 M1 Magnetic 1.030242e+06 3.527380e-05 4.678333e-06 6.781175e-10 -- 15 -- 13 3/2 + --> 3/2 + 7.123924e+01 E2 Coulomb 9.895822e+02 3.388168e-08 4.493697e-09 6.513548e-13 -- 15 -- 13 3/2 + --> 3/2 + 7.123924e+01 E2 Babushkin 9.555328e+02 3.271588e-08 4.339079e-09 6.289431e-13 -- 15 -- 14 3/2 + --> 5/2 + 2.319514e+01 M1 Magnetic 3.125944e+04 3.100708e-05 8.926605e-07 2.057534e-11 -- 15 -- 14 3/2 + --> 5/2 + 2.319514e+01 E2 Coulomb 1.592403e-01 1.579547e-10 4.547346e-12 1.048138e-16 -- 15 -- 14 3/2 + --> 5/2 + 2.319514e+01 E2 Babushkin 3.050491e-02 3.025864e-11 8.711136e-13 2.007870e-17 -- 16 -- 1 1/2 + --> 1/2 + 2.848840e+02 M1 Magnetic 3.115805e+03 1.668157e-09 8.847582e-10 2.050860e-12 -- 16 -- 2 1/2 + --> 1/2 - 2.687541e+02 E1 Coulomb 9.928127e+07 6.331007e-05 3.167725e-05 6.534812e-08 7.640936e-09 16 -- 2 1/2 + --> 1/2 - 2.687541e+02 E1 Babushkin 5.257982e+08 3.352930e-04 1.677642e-04 3.460866e-07 4.046675e-08 16 -- 3 1/2 + --> 3/2 - 2.552362e+02 E1 Coulomb 1.463064e+09 1.089199e-03 2.587850e-04 9.630063e-07 2.629124e-07 16 -- 3 1/2 + --> 3/2 - 2.552362e+02 E1 Babushkin 5.529019e+09 4.116157e-03 9.779662e-04 3.639266e-06 9.935636e-07 16 -- 3 1/2 + --> 3/2 - 2.552362e+02 M2 Magnetic 5.162167e+00 3.843048e-12 9.130778e-13 3.397800e-15 -- 16 -- 4 1/2 + --> 1/2 - 2.083122e+02 E1 Coulomb 8.621439e+08 1.180609e-03 4.578683e-04 5.674734e-07 1.424886e-07 16 -- 4 1/2 + --> 1/2 - 2.083122e+02 E1 Babushkin 2.477435e+09 3.392569e-03 1.315719e-03 1.630677e-06 4.094515e-07 16 -- 5 1/2 + --> 5/2 - 2.013122e+02 M2 Magnetic 1.214934e+03 1.843373e-09 2.302935e-10 7.996843e-13 -- 16 -- 6 1/2 + --> 1/2 + 1.741619e+02 M1 Magnetic 1.049802e+05 2.459905e-07 7.976112e-08 6.909922e-11 -- 16 -- 7 1/2 + --> 3/2 - 1.576694e+02 E1 Coulomb 2.060347e+09 6.506826e-03 9.550060e-04 1.356145e-06 1.570627e-06 16 -- 7 1/2 + --> 3/2 - 1.576694e+02 E1 Babushkin 2.267700e+09 7.161672e-03 1.051118e-03 1.492627e-06 1.728694e-06 16 -- 7 1/2 + --> 3/2 - 1.576694e+02 M2 Magnetic 1.963520e+02 6.201037e-10 9.101254e-11 1.292413e-13 -- 16 -- 8 1/2 + --> 1/2 - 1.370662e+02 E1 Coulomb 6.176400e+09 2.969032e-02 7.576436e-03 4.065381e-06 3.583345e-06 16 -- 8 1/2 + --> 1/2 - 1.370662e+02 E1 Babushkin 7.527166e+09 3.618353e-02 9.233386e-03 4.954471e-06 4.367015e-06 16 -- 9 1/2 + --> 3/2 - 1.299016e+02 E1 Coulomb 9.372763e+09 5.292913e-02 6.400280e-03 6.169264e-06 1.277611e-05 16 -- 9 1/2 + --> 3/2 - 1.299016e+02 E1 Babushkin 1.000313e+10 5.648887e-02 6.830728e-03 6.584177e-06 1.363536e-05 16 -- 9 1/2 + --> 3/2 - 1.299016e+02 M2 Magnetic 1.777620e+01 1.003844e-10 1.213865e-11 1.170051e-14 -- 16 -- 10 1/2 + --> 3/2 + 1.281682e+02 M1 Magnetic 5.281211e+06 3.105016e-05 3.704534e-06 3.476156e-09 -- 16 -- 10 1/2 + --> 3/2 + 1.281682e+02 E2 Coulomb 1.902026e+02 1.118270e-09 1.334186e-10 1.251936e-13 -- 16 -- 10 1/2 + --> 3/2 + 1.281682e+02 E2 Babushkin 1.414678e+03 8.317405e-09 9.923334e-10 9.311577e-13 -- 16 -- 11 1/2 + --> 5/2 + 1.118747e+02 E2 Coulomb 1.974061e+03 1.745162e-08 1.211619e-09 1.299350e-12 -- 16 -- 11 1/2 + --> 5/2 + 1.118747e+02 E2 Babushkin 1.001672e+04 8.855250e-08 6.147960e-09 6.593124e-12 -- 16 -- 12 1/2 + --> 1/2 + 9.589557e+01 M1 Magnetic 2.051726e+06 2.880014e-05 5.141770e-06 1.350471e-09 -- 16 -- 13 1/2 + --> 3/2 + 9.215960e+01 M1 Magnetic 3.204906e+05 5.068325e-06 4.348051e-07 2.109508e-10 -- 16 -- 13 1/2 + --> 3/2 + 9.215960e+01 E2 Coulomb 7.391378e+02 1.168892e-08 1.002778e-09 4.865093e-13 -- 16 -- 13 1/2 + --> 3/2 + 9.215960e+01 E2 Babushkin 1.116607e+03 1.765833e-08 1.514885e-09 7.349642e-13 -- 16 -- 14 1/2 + --> 5/2 + 4.411550e+01 E2 Coulomb 1.426084e+01 2.056091e-09 5.629008e-11 9.386656e-15 -- 16 -- 14 1/2 + --> 5/2 + 4.411550e+01 E2 Babushkin 1.119141e+02 1.613548e-08 4.417448e-10 7.366318e-14 -- 16 -- 15 1/2 + --> 3/2 + 2.092036e+01 M1 Magnetic 2.461829e+03 3.328292e-06 6.481569e-08 1.620406e-12 -- 16 -- 15 1/2 + --> 3/2 + 2.092036e+01 E2 Coulomb 2.106447e-01 2.847830e-10 5.545909e-12 1.386489e-16 -- 16 -- 15 1/2 + --> 3/2 + 2.092036e+01 E2 Babushkin 3.260930e+00 4.408643e-09 8.585461e-11 2.146383e-15 -- ----------------------------------------------------------------------------------------------------------------------------------------------------------------- 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 2p_3/2 >> Radial box: box 614.1 a.u.; outermost orbital reaches 0.63 a.u., largest extent/box = 0.001 (2p_3/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 3 x 3 for the symmetry 3/2^- ... ... done. > Compute CI matrix of dimension 1 x 1 for the symmetry 5/2^- ... ... done. > Compute CI matrix of dimension 2 x 2 for the symmetry 5/2^+ ... ... done. > Compute CI matrix of dimension 3 x 3 for the symmetry 3/2^+ ... ... done. > Compute CI matrix of dimension 4 x 4 for the symmetry 1/2^+ ... ... done. > Compute CI matrix of dimension 3 x 3 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 + -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 2p_3/2 >> Radial box: box 614.1 a.u.; outermost orbital reaches 0.63 a.u., largest extent/box = 0.001 (2p_3/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 3 x 3 for the symmetry 3/2^- ... ... done. > Compute CI matrix of dimension 1 x 1 for the symmetry 5/2^- ... ... done. > Compute CI matrix of dimension 2 x 2 for the symmetry 5/2^+ ... ... done. > Compute CI matrix of dimension 3 x 3 for the symmetry 3/2^+ ... ... done. > Compute CI matrix of dimension 4 x 4 for the symmetry 1/2^+ ... ... done. > Compute CI matrix of dimension 3 x 3 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 + -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 (still under development): ------------------------------------------------------------------------------------------------------------------------------------------------- i-level-f i--J^P--f Energy Multipoles k q Cou -- rho_kq -- Bab Cou -- A_kq -- Bab [eV] ------------------------------------------------------------------------------------------------------------------------------------------------- 1 -- 2 1/2 + --> 1/2 - 1.61298761e+01 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 1 -- 3 1/2 + --> 3/2 - 2.96477525e+01 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 1 -- 4 1/2 + --> 1/2 - 7.65717527e+01 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 1 -- 6 1/2 + --> 1/2 + 1.10722046e+02 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 1 -- 7 1/2 + --> 3/2 - 1.27214631e+02 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 1 -- 8 1/2 + --> 1/2 - 1.47817763e+02 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 1 -- 9 1/2 + --> 3/2 - 1.54982376e+02 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 1 -- 10 1/2 + --> 3/2 + 1.56715835e+02 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 1 -- 12 1/2 + --> 1/2 + 1.88988424e+02 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 1 -- 13 1/2 + --> 3/2 + 1.92724398e+02 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 1 -- 15 1/2 + --> 3/2 + 2.63963637e+02 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 1 -- 16 1/2 + --> 1/2 + 2.84883995e+02 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 -- 3 1/2 - --> 3/2 - 1.35178763e+01 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 -- 4 1/2 - --> 1/2 - 6.04418766e+01 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 -- 6 1/2 - --> 1/2 + 9.45921701e+01 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 -- 7 1/2 - --> 3/2 - 1.11084755e+02 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 -- 8 1/2 - --> 1/2 - 1.31687887e+02 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 -- 9 1/2 - --> 3/2 - 1.38852500e+02 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 -- 10 1/2 - --> 3/2 + 1.40585959e+02 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 -- 12 1/2 - --> 1/2 + 1.72858547e+02 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 -- 13 1/2 - --> 3/2 + 1.76594522e+02 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 -- 15 1/2 - --> 3/2 + 2.47833760e+02 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 -- 16 1/2 - --> 1/2 + 2.68754119e+02 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 3 -- 4 3/2 - --> 1/2 - 4.69240002e+01 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 3 -- 5 3/2 - --> 5/2 - 5.39240280e+01 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 3 -- 6 3/2 - --> 1/2 + 8.10742938e+01 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 3 -- 7 3/2 - --> 3/2 - 9.75668782e+01 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 3 -- 8 3/2 - --> 1/2 - 1.18170010e+02 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 3 -- 9 3/2 - --> 3/2 - 1.25334624e+02 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 3 -- 10 3/2 - --> 3/2 + 1.27068083e+02 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 3 -- 11 3/2 - --> 5/2 + 1.43361555e+02 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 3 -- 12 3/2 - --> 1/2 + 1.59340671e+02 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 3 -- 13 3/2 - --> 3/2 + 1.63076645e+02 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 3 -- 14 3/2 - --> 5/2 + 2.11120741e+02 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 3 -- 15 3/2 - --> 3/2 + 2.34315884e+02 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 3 -- 16 3/2 - --> 1/2 + 2.55236243e+02 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 4 -- 6 1/2 - --> 1/2 + 3.41502936e+01 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 4 -- 7 1/2 - --> 3/2 - 5.06428780e+01 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 4 -- 8 1/2 - --> 1/2 - 7.12460100e+01 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 4 -- 9 1/2 - --> 3/2 - 7.84106234e+01 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 4 -- 10 1/2 - --> 3/2 + 8.01440824e+01 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 4 -- 12 1/2 - --> 1/2 + 1.12416671e+02 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 4 -- 13 1/2 - --> 3/2 + 1.16152645e+02 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 4 -- 15 1/2 - --> 3/2 + 1.87391884e+02 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 4 -- 16 1/2 - --> 1/2 + 2.08312243e+02 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 5 -- 7 5/2 - --> 3/2 - 4.36428502e+01 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 5 -- 9 5/2 - --> 3/2 - 7.14105957e+01 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 5 -- 10 5/2 - --> 3/2 + 7.31440547e+01 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 5 -- 11 5/2 - --> 5/2 + 8.94375273e+01 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 5 -- 13 5/2 - --> 3/2 + 1.09152617e+02 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 5 -- 14 5/2 - --> 5/2 + 1.57196713e+02 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 5 -- 15 5/2 - --> 3/2 + 1.80391856e+02 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 6 -- 7 1/2 + --> 3/2 - 1.64925844e+01 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 6 -- 8 1/2 + --> 1/2 - 3.70957165e+01 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 6 -- 9 1/2 + --> 3/2 - 4.42603299e+01 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 6 -- 10 1/2 + --> 3/2 + 4.59937889e+01 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 6 -- 12 1/2 + --> 1/2 + 7.82663774e+01 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 6 -- 13 1/2 + --> 3/2 + 8.20023517e+01 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 6 -- 15 1/2 + --> 3/2 + 1.53241590e+02 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 6 -- 16 1/2 + --> 1/2 + 1.74161949e+02 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 7 -- 8 3/2 - --> 1/2 - 2.06031321e+01 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 7 -- 9 3/2 - --> 3/2 - 2.77677455e+01 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 7 -- 10 3/2 - --> 3/2 + 2.95012045e+01 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 7 -- 11 3/2 - --> 5/2 + 4.57946771e+01 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 7 -- 12 3/2 - --> 1/2 + 6.17737930e+01 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 7 -- 13 3/2 - --> 3/2 + 6.55097673e+01 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 7 -- 14 3/2 - --> 5/2 + 1.13553863e+02 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 7 -- 15 3/2 - --> 3/2 + 1.36749006e+02 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 7 -- 16 3/2 - --> 1/2 + 1.57669365e+02 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 8 -- 9 1/2 - --> 3/2 - 7.16461337e+00 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 8 -- 10 1/2 - --> 3/2 + 8.89807237e+00 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 8 -- 12 1/2 - --> 1/2 + 4.11706609e+01 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 8 -- 13 1/2 - --> 3/2 + 4.49066352e+01 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 8 -- 15 1/2 - --> 3/2 + 1.16145874e+02 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 8 -- 16 1/2 - --> 1/2 + 1.37066233e+02 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 9 -- 10 3/2 - --> 3/2 + 1.73345900e+00 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 9 -- 11 3/2 - --> 5/2 + 1.80269316e+01 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 9 -- 12 3/2 - --> 1/2 + 3.40060475e+01 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 9 -- 13 3/2 - --> 3/2 + 3.77420218e+01 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 9 -- 14 3/2 - --> 5/2 + 8.57861177e+01 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 9 -- 15 3/2 - --> 3/2 + 1.08981260e+02 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 9 -- 16 3/2 - --> 1/2 + 1.29901619e+02 E1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 10 -- 11 3/2 + --> 5/2 + 1.62934726e+01 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 10 -- 12 3/2 + --> 1/2 + 3.22725885e+01 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 10 -- 13 3/2 + --> 3/2 + 3.60085628e+01 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 10 -- 14 3/2 + --> 5/2 + 8.40526586e+01 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 10 -- 15 3/2 + --> 3/2 + 1.07247801e+02 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 10 -- 16 3/2 + --> 1/2 + 1.28168160e+02 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 11 -- 13 5/2 + --> 3/2 + 1.97150902e+01 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 11 -- 14 5/2 + --> 5/2 + 6.77591860e+01 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 11 -- 15 5/2 + --> 3/2 + 9.09543288e+01 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 12 -- 13 1/2 + --> 3/2 + 3.73597428e+00 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 12 -- 15 1/2 + --> 3/2 + 7.49752129e+01 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 12 -- 16 1/2 + --> 1/2 + 9.58955717e+01 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 13 -- 14 3/2 + --> 5/2 + 4.80440959e+01 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 13 -- 15 3/2 + --> 3/2 + 7.12392386e+01 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 13 -- 16 3/2 + --> 1/2 + 9.21595975e+01 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 14 -- 15 5/2 + --> 3/2 + 2.31951428e+01 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 15 -- 16 3/2 + --> 1/2 + 2.09203588e+01 M1 2 -2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 2 2 -3.000000e+00 -3.000000e+00 1.000000e+00 1.000000e+00 ------------------------------------------------------------------------------------------------------------------------------------------------- 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 !! testModule_PhotoExcitation():: [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] >> Radial box: box 10.1 a.u.; outermost orbital reaches 0.72 a.u., largest extent/box = 0.071 (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 + -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] >> Radial box: box 10.1 a.u.; outermost orbital reaches 0.72 a.u., largest extent/box = 0.071 (2p_3/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 3/2^- ... ... done. > Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^- ... ... done. > 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 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 = 0.21028445229351722, cPhase = -1.7689977064741356 >> (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=-1.7382e-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 = 0.6372211663049889, cPhase = 1.1583290872123628 >> (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 = 0.2140089202273569, cPhase = -1.7587722572687954 >> (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=1.1004e-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 = 0.4330657617064963, cPhase = -0.357908019258546 >> (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 = 0.4540959739646992, cPhase = -0.3268833542137324 >> (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=1.1152e-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 = 0.09040305185324471, cPhase = -3.0878812960222817 >> (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 = 0.20517926716207593, cPhase = 2.95114089110875 >> (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=2.2444e-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 = 0.6175374260365668, cPhase = -1.0484929262261202 >> (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=-4.0980e-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 = 0.20917957052795813, cPhase = -3.3214038824031147 >> (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=-1.4658e-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 = 0.4085844720358716, cPhase = -2.3327001403536203 >> (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=-1.3283e-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 = 0.4295163595142329, cPhase = -2.301370047152749 >> (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=1.7812e-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 = 0.09752643048239516, cPhase = 2.1593244153877236 >> (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=-3.7148e-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 = 0.6394935550477874, cPhase = 2.3633398937623253 >> (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=6.6636e-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 = 0.2154046004017308, cPhase = -0.6863914299494276 >> (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=9.8980e-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 = 0.43595578144391495, cPhase = 0.8025303230374985 >> (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=-9.0824e-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 = 0.4570074360823788, cPhase = 0.8335495742069612 >> (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=2.7129e-12]. >> 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 = 0.619451435403418, cPhase = -1.1425169650643232 >> (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=1.7514e-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 = 0.21042453272287484, cPhase = -3.4356508813163957 >> (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 = 0.41090716545934675, cPhase = -2.4346252040831837 >> (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=8.0025e-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 = 0.43187873992034076, cPhase = -2.4033178210381303 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 ------------------------------------------------------------------------------------------------------------------------ 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] >> Radial box: box 6.5 a.u.; outermost orbital reaches 4.20 a.u., largest extent/box = 0.641 (3p_1/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 3/2^- ... ... done. > Compute CI matrix of dimension 1 x 1 for the symmetry 5/2^+ ... ... done. > Compute CI matrix of dimension 1 x 1 for the symmetry 3/2^+ ... ... done. > Compute CI matrix of dimension 2 x 2 for the symmetry 1/2^+ ... ... done. > 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 + -1.503668393471e+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 -------------------------------------------------------------------------------------------------------------------------------------------------- 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] >> 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 1 x 1 for the symmetry 3/2^- ... ... done. > Compute CI matrix of dimension 2 x 2 for the symmetry 5/2^+ ... ... done. > Compute CI matrix of dimension 3 x 3 for the symmetry 3/2^+ ... ... done. > Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^- ... ... done. > Compute CI matrix of dimension 3 x 3 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 - -1.731099720214e+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] >> 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 2 x 2 for the symmetry 2^+ ... ... done. > Compute CI matrix of dimension 3 x 3 for the symmetry 0^+ ... ... done. > Compute CI matrix of dimension 1 x 1 for the symmetry 1^+ ... ... 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=3.5994e-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 = 0.2350073148692439, cPhase = 0.3188397340398921 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=1.6428e-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 = -0.1264666630894244, cPhase = -1.1649158309051093 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=1.7899e-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 = -0.13183490470028011, cPhase = 0.3201977485554033 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 2.064739e+13 0.0000e+00 4 -- 1 3/2 + --> 0 + -3.416707e+04 9.190444e+03 6.730024e+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 2.064739e+13 4.994364e-04 1.096136e+02 1.359036e-02 4 3/2 + 1.485879e-13 6.730024e+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] >> 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 3/2^- ... ... done. > Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^+ ... ... done. > 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 + -7.410421254083e+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] >> 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 1 x 1 for the symmetry 2^- ... ... done. > Compute CI matrix of dimension 1 x 1 for the symmetry 0^+ ... ... done. > Compute CI matrix of dimension 2 x 2 for the symmetry 1^- ... ... done. > 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 + -8.125055086137e+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] >> 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 5 x 5 for the symmetry 2^+ ... ... done. > Compute CI matrix of dimension 2 x 2 for the symmetry 3^+ ... ... done. > Compute CI matrix of dimension 1 x 1 for the symmetry 2^- ... ... done. > Compute CI matrix of dimension 3 x 3 for the symmetry 0^+ ... ... done. > Compute CI matrix of dimension 2 x 2 for the symmetry 1^- ... ... done. > Compute CI matrix of dimension 6 x 6 for the symmetry 1^+ ... ... done. > 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 - -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 + -5.663435388381e+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 = 0.00883281446019679 a.u., B = 0.0 a.u. >>> final level 1: A = 0.00883281446019679 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 = 5/2 + <-- 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 = 5/2 + <-- 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 = 5/2 + <-- 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 1 x 1 for the symmetry 2^- ... ... done. > Compute CI matrix of dimension 2 x 2 for the symmetry 1^- ... ... done. > 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 - -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 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 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() maxIterationsScf: 24 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. >>> 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 - 9.463504349043534e-04 3 2 - 2.904445568769080e-03 4 1 - 8.865195926848082e-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): >> 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. >> 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. >> 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. >> 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. >> 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. >> 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. >> 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[101p_3/2, 101d_5/2, 101p_1/2, 101f_5/2, 101f_7/2, 101s_1/2, 101d_3/2] and for the energy 0.1184957741700586 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): >> 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. >> 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. >> 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. >> 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. >> 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. >> 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. >> 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[101p_3/2, 101d_5/2, 101p_1/2, 101f_5/2, 101f_7/2, 101s_1/2, 101d_3/2] and for the energy 1.066001490176447 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): >> 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. >> 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. >> 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. >> 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. >> 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. >> 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. >> 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[101p_3/2, 101d_5/2, 101p_1/2, 101f_5/2, 101f_7/2, 101s_1/2, 101d_3/2] and for the energy 27.559263216871063 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[101p_3/2, 101d_5/2, 101p_1/2, 101f_5/2, 101f_7/2, 101s_1/2, 101d_3/2] and for the energy 28.78650016034493 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[101p_3/2, 101d_5/2, 101p_1/2, 101f_5/2, 101f_7/2, 101s_1/2, 101d_3/2] and for the energy 29.704857082487255 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[101p_3/2, 101d_5/2, 101p_1/2, 101f_5/2, 101f_7/2, 101s_1/2, 101d_3/2] and for the energy 29.84288462087571 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[101p_3/2, 101d_5/2, 101p_1/2, 101f_5/2, 101f_7/2, 101s_1/2, 101d_3/2] and for the energy 30.85415522677893 Step 24:: A total of 8 Auger lines are calculated, giving now rise to a total of 256 Auger decay lines. 3.542024 seconds (5.67 M allocations: 460.181 MiB, 4.45% gc time, 1.92% compilation time) * Write all results to disk; use: JLD2.save(''zzz-cascade-decay-computations-2026-09-09T06.jld'', results) using JLD2 results = JLD2.load(''zzz-cascade-decay-computations-2026-09-09T06.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: Inactive LevelSelection. 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() maxIterationsScf: 24 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. * 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. 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. 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() maxIterationsScf: 24 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. * 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] >> Radial box: box 11.1 a.u.; outermost orbital reaches 5.33 a.u., largest extent/box = 0.480 (2p_3/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 3/2^- ... ... done. > 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 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_1/2^1 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_1/2^0 3p_3/2^1 >>> include Configuration: 1s_1/2^2 2s_1/2^1 2p_1/2^2 2p_3/2^3 3p_1/2^1 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] >>> 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 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) 3s_1/2 reaches 10.78 a.u. of a 11.1 a.u. box (extent/box = 0.972) >>> 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 1 x 1 for the symmetry 3/2^- ... ... done. > Compute CI matrix of dimension 6 x 6 for the symmetry 5/2^+ ... ... done. > Compute CI matrix of dimension 10 x 10 for the symmetry 3/2^+ ... ... done. > Compute CI matrix of dimension 1 x 1 for the symmetry 7/2^+ ... ... done. > Compute CI matrix of dimension 9 x 9 for the symmetry 1/2^+ ... ... done. > 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 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 6.663191188e-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 3.044363677e-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 3.799676073e-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 2.066485611e-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 3.338087963e-04 5.485891199e+01 19 1/2 + -1.258804572942e+02 -3.425381715806e+03 -3.425381715806e+03 1.553492714e-02 5.487444692e+01 20 3/2 + -1.258791386420e+02 -3.425345833453e+03 -3.425345833453e+03 3.588235259e-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 2.789899118e-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() maxIterationsScf: 24 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. * 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. and 1 CSF done. Multiplet computations for 1s^1 2s^2 with 3 electrons ... (Re-) Define the standard grid with 1967 grid points. and 1 CSF done. Multiplet computations for 1s^2 2s^1 with 3 electrons ... (Re-) Define the standard grid with 1967 grid points. 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. * 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] >> 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] >> Radial box: box 10.0 a.u.; outermost orbital reaches 5.81 a.u., largest extent/box = 0.579 (2p_3/2, limit 0.90) -- adequate. > Compute CI matrix of dimension 1 x 1 for the symmetry 2^- ... ... done. > Compute CI matrix of dimension 1 x 1 for the symmetry 0^+ ... ... done. > Compute CI matrix of dimension 2 x 2 for the symmetry 1^- ... ... done. > 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 + -3.634200406132e+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/or9nG/src/module-PhotoIonization.jl:1578 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/or9nG/src/module-PhotoIonization.jl:1578 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/or9nG/src/module-PhotoIonization.jl:1578 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/or9nG/src/module-PhotoIonization.jl:1578 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/or9nG/src/module-PhotoIonization.jl:1578 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/or9nG/src/module-PhotoIonization.jl:1578 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/or9nG/src/module-PhotoIonization.jl:1578 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/or9nG/src/module-PhotoIonization.jl:1578 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/or9nG/src/module-PhotoIonization.jl:1578 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/or9nG/src/module-PhotoIonization.jl:1578 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/or9nG/src/module-PhotoIonization.jl:1578 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/or9nG/src/module-PhotoIonization.jl:1578 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/or9nG/src/module-PhotoIonization.jl:1578 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/or9nG/src/module-PhotoIonization.jl:1578 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/or9nG/src/module-PhotoIonization.jl:1578 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/or9nG/src/module-PhotoIonization.jl:1578 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/or9nG/src/module-PhotoIonization.jl:1578 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/or9nG/src/module-PhotoIonization.jl:1578 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/or9nG/src/module-PhotoIonization.jl:1578 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/or9nG/src/module-PhotoIonization.jl:1578 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/or9nG/src/module-PhotoIonization.jl:1578 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/or9nG/src/module-PhotoIonization.jl:1578 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/or9nG/src/module-PhotoIonization.jl:1578 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/or9nG/src/module-PhotoIonization.jl:1578 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/or9nG/src/module-PhotoIonization.jl:1578 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/or9nG/src/module-PhotoIonization.jl:1578 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/or9nG/src/module-PhotoIonization.jl:1578 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/or9nG/src/module-PhotoIonization.jl:1578 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/or9nG/src/module-PhotoIonization.jl:1578 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/or9nG/src/module-PhotoIonization.jl:1578 >>> Warning in Basics.determineNearestPoints(): n=2 > No of [11.024796744256395] ┌ Warning: No extrapolation of cross sections; cs = 0. └ @ JenaAtomicCalculator.PhotoIonization ~/.julia/packages/JenaAtomicCalculator/or9nG/src/module-PhotoIonization.jl:1578 * 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 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 - 9.463849132003253e-04 3 2 - 2.904553824222463e-03 4 1 - 8.865203470302181e-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 + -3.413078e+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 + -3.416939e+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 + -3.420530e+03 0.00000e+00 9 18 1/2 + -3.420883e+03 0.00000e+00 9 19 3/2 + -3.420976e+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 - -3.442611e+03 0.00000e+00 9 26 1/2 + -3.442620e+03 0.00000e+00 9 27 1/2 - -3.442718e+03 0.00000e+00 10 28 1 - -3.444834e+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 - -3.445293e+03 0.00000e+00 9 34 1/2 - -3.445481e+03 0.00000e+00 9 35 3/2 - -3.445705e+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 - -3.445992e+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 - -3.473926e+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 + -3.476133e+03 0.00000e+00 10 56 2 + -3.476145e+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 3 + -3.476265e+03 0.00000e+00 10 62 1 + -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 1.21997759699985 level occupation. 3-th round ... has propagated a total of 0.3027020117034798 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 5.56125e-02 9 3.44439e+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 PkgEval terminated after 1183.65s: test log exceeded the size limit