tutorials/54-compute-Ne-KLL-Auger-spectrum.ipynb

{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Compute the neon K-LL Auger spectrum"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [],
   "source": [
    "using JAC"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "In this tutorial, we wish to calculate the K-LL spectrum of atomic neon after $1s$ inner-shell ionization as it may occurs, for instance, following photon, electron or neutron impact. An autoionization of an atom or ion generally occurs if the initially-excited level is **energetically embedded into the continuum of the next higher charge state**, and then often also dominates the decay of the atom.\n",
    "\n",
    "Since the neon K-shell ($1s$) electron has a binding energy larger than 800 eV, this condition is fulfilled and may, in priciple, even lead to a 4-5 times multiple ionization, although the initial excitation energy does not tell much of how many electrons will be emitted eventually. This depends of course on the particular decay path\n",
    "of an atom and how easily further electrons can be *shaked-up* (or *off*) the atom during the de-excitation.\n"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "An Auger electron emission often leads to characteristic and energetically isolated lines as the kinetic energy of the emitted electrons are given simply by the difference of the (total) initial- and final-level energies. We therefore need to specify only the initial- and final-state multiplets as well as the process identifier `Auger` in order to calculate the K-LL spectrum with just the standard settings, but by defining a grid that is appropriate to describe *outgoing* electrons:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      "... in performSCF ...\n",
      ">> include Configuration: 1s_1/2^1 2s_1/2^2 2p_1/2^2 2p_3/2^4 \n",
      "(Re-) Define a new standard subshell list.\n",
      "Start SCF process with hydrogenic orbitals.\n",
      ">> (Re-) Define a storage array for various B-spline matrices:\n",
      "Nuclear model = 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 and quadrupole moment Q = 0.0. \n",
      "Generate hydrogenic orbital for subshell 1s_1/2 \n",
      "  -----------------------------------------------------------------------------\n",
      "   Index    Subshell     Energies [a.u.]    Dirac-E  [a.u.]     Delta-E / |E|    \n",
      "  -----------------------------------------------------------------------------\n",
      "      1      1s_1/2      -5.00667217e+01    -5.00667420e+01    +4.04941639e-07    \n",
      "      2      2s_1/2      -1.25208571e+01    -1.25208597e+01    +2.03355175e-07    \n",
      "      3      3s_1/2      -5.56296916e+00    -5.56297036e+00    +2.14860674e-07    \n",
      "      4      4s_1/2      -3.12504890e+00    -3.12838807e+00    +1.06851709e-03    \n",
      "      5      5s_1/2      -1.81984280e+00    -2.00181447e+00    +9.99930684e-02    \n",
      "      6      6s_1/2      -3.34959784e-01    -1.38996969e+00    +3.14966141e+00    \n",
      "      7      7s_1/2      +1.64759091e+00    -1.02110261e+00    +1.61975495e+00    \n",
      "      8      8s_1/2      +4.09502926e+00    -7.81722173e-01    +1.19089538e+00    \n",
      "      9      9s_1/2      +6.98078205e+00    -6.17619366e-01    +1.08847424e+00    \n",
      "     10     10s_1/2      +1.02893528e+01    -5.00246729e-01    +1.04861790e+00    \n",
      "     11     11s_1/2      +1.40107205e+01    -4.13409871e-01    +1.02950668e+00    \n",
      "     12     12s_1/2      +1.81378757e+01    -3.47366925e-01    +1.01915147e+00    \n",
      "     13     13s_1/2      +2.26656284e+01    -2.95972381e-01    +1.01305820e+00    \n",
      "     14     14s_1/2      +2.75899663e+01    -2.55194028e-01    +1.00924952e+00    \n",
      "     15     15s_1/2      +3.29076806e+01    -2.22297292e-01    +1.00675518e+00    \n",
      "     16     16s_1/2      +3.86161330e+01    -1.95374558e-01    +1.00505940e+00    \n",
      "     17     17s_1/2      +4.47131027e+01    -1.73062268e-01    +1.00387050e+00    \n",
      "     18     18s_1/2      +5.11966820e+01    -1.54364810e-01    +1.00301513e+00    \n",
      "     19     19s_1/2      +5.80652016e+01    -1.38541501e-01    +1.00238596e+00    \n",
      "     20     20s_1/2      +6.53171769e+01    -1.25032084e-01    +1.00191423e+00    \n",
      "     21     21s_1/2      +7.29512668e+01    -1.13406452e-01    +1.00155455e+00    \n",
      "     22     22s_1/2      +8.09662428e+01    -1.03329976e-01    +1.00127621e+00    \n",
      "     23     23s_1/2      +8.93609648e+01    -9.45391610e-02    +1.00105795e+00    \n",
      "     24     24s_1/2      +9.81343624e+01    -8.68242428e-02    +1.00088475e+00    \n",
      "     25     25s_1/2      +1.07285419e+02    -8.00165545e-02    +1.00074583e+00    \n",
      "     26     26s_1/2      +1.16813162e+02    -7.39792313e-02    +1.00063331e+00    \n",
      "     27     27s_1/2      +1.26716648e+02    -6.86002770e-02    +1.00054137e+00    \n",
      "     28     28s_1/2      +1.36994962e+02    -6.37873322e-02    +1.00046562e+00    \n",
      "     29     29s_1/2      +1.47647204e+02    -5.94636828e-02    +1.00040274e+00    \n",
      "     30     30s_1/2      +1.58672488e+02    -5.55651848e-02    +1.00035019e+00    \n",
      "     31     31s_1/2      +1.70069935e+02    -5.20378706e-02    +1.00030598e+00    \n",
      "     32     32s_1/2      +1.81838672e+02    -4.88360719e-02    +1.00026857e+00    \n",
      "     33     33s_1/2      +1.93977827e+02    -4.59209336e-02    +1.00023673e+00    \n",
      "     34     34s_1/2      +2.06486526e+02    -4.32592298e-02    +1.00020950e+00    \n",
      "     35     35s_1/2      +2.19363893e+02    -4.08224125e-02    +1.00018609e+00    \n",
      "     36     36s_1/2      +2.32609045e+02    -3.85858430e-02    +1.00016588e+00    \n",
      "     37     37s_1/2      +2.46221096e+02    -3.65281670e-02    +1.00014836e+00    \n",
      "     38     38s_1/2      +2.60199150e+02    -3.46308023e-02    +1.00013309e+00    \n",
      "      :       :    \n",
      "    115    115s_1/2      +8.45031707e+07    -3.78089250e-03    +1.00000000e+00    \n",
      "    116    116s_1/2      +1.28234366e+08    -3.71598421e-03    +1.00000000e+00    \n",
      "    117    117s_1/2      +2.02549706e+08    -3.65273316e-03    +1.00000000e+00    \n",
      "    118    118s_1/2      +3.44971609e+08    -3.59108339e-03    +1.00000000e+00    \n",
      "    119    119s_1/2      +6.89822385e+08    -3.53098132e-03    +1.00000000e+00    \n",
      "    120    120s_1/2      +2.35262342e+09    -3.47237555e-03    +1.00000000e+00    \n",
      "  -----------------------------------------------------------------------------\n",
      ">> Use hydrogenic orbital from this symmetry block also for 1s_1/2.\n",
      ">> Use hydrogenic orbital from this symmetry block also for 2s_1/2.\n",
      "Generate hydrogenic orbital for subshell 2p_1/2 \n",
      "  -----------------------------------------------------------------------------\n",
      "   Index    Subshell     Energies [a.u.]    Dirac-E  [a.u.]     Delta-E / |E|    \n",
      "  -----------------------------------------------------------------------------\n",
      "      1      2p_1/2      -1.25208597e+01    -1.25208597e+01    +2.02450059e-10    \n",
      "      2      3p_1/2      -5.56297011e+00    -5.56297036e+00    +4.51912684e-08    \n",
      "      3      4p_1/2      -3.12595131e+00    -3.12838807e+00    +7.79524568e-04    \n",
      "      4      5p_1/2      -1.84678460e+00    -2.00181447e+00    +8.39458350e-02    \n",
      "      5      6p_1/2      -4.31078519e-01    -1.38996969e+00    +2.22440026e+00    \n",
      "      6      7p_1/2      +1.46532766e+00    -1.02110261e+00    +1.69684252e+00    \n",
      "      7      8p_1/2      +3.81440201e+00    -7.81722173e-01    +1.20493964e+00    \n",
      "      8      9p_1/2      +6.59081262e+00    -6.17619366e-01    +1.09370914e+00    \n",
      "      9     10p_1/2      +9.78028773e+00    -5.00246729e-01    +1.05114847e+00    \n",
      "     10     11p_1/2      +1.33739737e+01    -4.13409871e-01    +1.03091152e+00    \n",
      "     11     12p_1/2      +1.73659376e+01    -3.47366925e-01    +1.02000277e+00    \n",
      "     12     13p_1/2      +2.17519629e+01    -2.95972381e-01    +1.01360670e+00    \n",
      "     13     14p_1/2      +2.65289058e+01    -2.55194028e-01    +1.00961947e+00    \n",
      "     14     15p_1/2      +3.16943247e+01    -2.22297292e-01    +1.00701379e+00    \n",
      "     15     16p_1/2      +3.72462536e+01    -1.95374558e-01    +1.00524548e+00    \n",
      "     16     17p_1/2      +4.31830575e+01    -1.73062268e-01    +1.00400764e+00    \n",
      "     17     18p_1/2      +4.95033371e+01    -1.54364810e-01    +1.00311827e+00    \n",
      "     18     19p_1/2      +5.62058639e+01    -1.38541501e-01    +1.00246489e+00    \n",
      "     19     20p_1/2      +6.32895339e+01    -1.25032084e-01    +1.00197556e+00    \n",
      "     20     21p_1/2      +7.07533354e+01    -1.13406452e-01    +1.00160284e+00    \n",
      "     21     22p_1/2      +7.85963249e+01    -1.03329976e-01    +1.00131469e+00    \n",
      "     22     23p_1/2      +8.68176091e+01    -9.45391610e-02    +1.00108894e+00    \n",
      "     23     24p_1/2      +9.54163316e+01    -8.68242428e-02    +1.00090995e+00    \n",
      "     24     25p_1/2      +1.04391663e+02    -8.00165545e-02    +1.00076650e+00    \n",
      "     25     26p_1/2      +1.13742790e+02    -7.39792313e-02    +1.00065041e+00    \n",
      "     26     27p_1/2      +1.23468915e+02    -6.86002770e-02    +1.00055561e+00    \n",
      "     27     28p_1/2      +1.33569246e+02    -6.37873322e-02    +1.00047756e+00    \n",
      "     28     29p_1/2      +1.44042991e+02    -5.94636828e-02    +1.00041282e+00    \n",
      "     29     30p_1/2      +1.54889362e+02    -5.55651848e-02    +1.00035874e+00    \n",
      "     30     31p_1/2      +1.66107567e+02    -5.20378706e-02    +1.00031328e+00    \n",
      "     31     32p_1/2      +1.77696807e+02    -4.88360719e-02    +1.00027483e+00    \n",
      "     32     33p_1/2      +1.89656278e+02    -4.59209336e-02    +1.00024213e+00    \n",
      "     33     34p_1/2      +2.01985167e+02    -4.32592298e-02    +1.00021417e+00    \n",
      "     34     35p_1/2      +2.14682653e+02    -4.08224125e-02    +1.00019015e+00    \n",
      "     35     36p_1/2      +2.27747904e+02    -3.85858430e-02    +1.00016942e+00    \n",
      "     36     37p_1/2      +2.41180076e+02    -3.65281670e-02    +1.00015146e+00    \n",
      "     37     38p_1/2      +2.54978314e+02    -3.46308023e-02    +1.00013582e+00    \n",
      "     38     39p_1/2      +2.69141753e+02    -3.28775185e-02    +1.00012216e+00    \n",
      "      :       :    \n",
      "    114    115p_1/2      +7.02969794e+07    -3.78089250e-03    +1.00000000e+00    \n",
      "    115    116p_1/2      +1.05447514e+08    -3.71598421e-03    +1.00000000e+00    \n",
      "    116    117p_1/2      +1.63158045e+08    -3.65273316e-03    +1.00000000e+00    \n",
      "    117    118p_1/2      +2.66991502e+08    -3.59108339e-03    +1.00000000e+00    \n",
      "    118    119p_1/2      +4.88013233e+08    -3.53098132e-03    +1.00000000e+00    \n",
      "    119    120p_1/2      +1.16225386e+09    -3.47237555e-03    +1.00000000e+00    \n",
      "  -----------------------------------------------------------------------------\n",
      ">> Use hydrogenic orbital from this symmetry block also for 2p_1/2.\n",
      "Generate hydrogenic orbital for subshell 2p_3/2 \n",
      "  -----------------------------------------------------------------------------\n",
      "   Index    Subshell     Energies [a.u.]    Dirac-E  [a.u.]     Delta-E / |E|    \n",
      "  -----------------------------------------------------------------------------\n",
      "      1      2p_3/2      -1.25041630e+01    -1.25041630e+01    -6.87434315e-13    \n",
      "      2      3p_3/2      -5.55802240e+00    -5.55802266e+00    +4.59315558e-08    \n",
      "      3      4p_3/2      -3.12384421e+00    -3.12630099e+00    +7.86461503e-04    \n",
      "      4      5p_3/2      -1.84517374e+00    -2.00074602e+00    +8.43130799e-02    \n",
      "      5      6p_3/2      -4.28870334e-01    -1.38935143e+00    +2.23956059e+00    \n",
      "      6      7p_3/2      +1.46817028e+00    -1.02071331e+00    +1.69522815e+00    \n",
      "      7      8p_3/2      +3.81784550e+00    -7.81461386e-01    +1.20468649e+00    \n",
      "      8      9p_3/2      +6.59484753e+00    -6.17436217e-01    +1.09362403e+00    \n",
      "      9     10p_3/2      +9.78491771e+00    -5.00113220e-01    +1.05111062e+00    \n",
      "     10     11p_3/2      +1.33792102e+01    -4.13309568e-01    +1.03089193e+00    \n",
      "     11     12p_3/2      +1.73717968e+01    -3.47289668e-01    +1.01999158e+00    \n",
      "     12     13p_3/2      +2.17584645e+01    -2.95911619e-01    +1.01359984e+00    \n",
      "     13     14p_3/2      +2.65360717e+01    -2.55145380e-01    +1.00961504e+00    \n",
      "     14     15p_3/2      +3.17021786e+01    -2.22257740e-01    +1.00701080e+00    \n",
      "     15     16p_3/2      +3.72548201e+01    -1.95341969e-01    +1.00524340e+00    \n",
      "     16     17p_3/2      +4.31923622e+01    -1.73035098e-01    +1.00400615e+00    \n",
      "     17     18p_3/2      +4.95134062e+01    -1.54341922e-01    +1.00311717e+00    \n",
      "     18     19p_3/2      +5.62167239e+01    -1.38522040e-01    +1.00246407e+00    \n",
      "     19     20p_3/2      +6.33012117e+01    -1.25015400e-01    +1.00197493e+00    \n",
      "     20     21p_3/2      +7.07658581e+01    -1.13392039e-01    +1.00160236e+00    \n",
      "     21     22p_3/2      +7.86097197e+01    -1.03317440e-01    +1.00131431e+00    \n",
      "     22     23p_3/2      +8.68319032e+01    -9.45281910e-02    +1.00108863e+00    \n",
      "     23     24p_3/2      +9.54315525e+01    -8.68145878e-02    +1.00090971e+00    \n",
      "     24     25p_3/2      +1.04407837e+02    -8.00080124e-02    +1.00076630e+00    \n",
      "     25     26p_3/2      +1.13759946e+02    -7.39716375e-02    +1.00065024e+00    \n",
      "     26     27p_3/2      +1.23487080e+02    -6.85934962e-02    +1.00055547e+00    \n",
      "     27     28p_3/2      +1.33588446e+02    -6.37812522e-02    +1.00047745e+00    \n",
      "     28     29p_3/2      +1.44063254e+02    -5.94582105e-02    +1.00041272e+00    \n",
      "     29     30p_3/2      +1.54910715e+02    -5.55602416e-02    +1.00035866e+00    \n",
      "     30     31p_3/2      +1.66130036e+02    -5.20333906e-02    +1.00031321e+00    \n",
      "     31     32p_3/2      +1.77720419e+02    -4.88319989e-02    +1.00027477e+00    \n",
      "     32     33p_3/2      +1.89681059e+02    -4.59172198e-02    +1.00024208e+00    \n",
      "     33     34p_3/2      +2.02011145e+02    -4.32558342e-02    +1.00021413e+00    \n",
      "     34     35p_3/2      +2.14709853e+02    -4.08192997e-02    +1.00019011e+00    \n",
      "     35     36p_3/2      +2.27776352e+02    -3.85829825e-02    +1.00016939e+00    \n",
      "     36     37p_3/2      +2.41209798e+02    -3.65255322e-02    +1.00015143e+00    \n",
      "     37     38p_3/2      +2.55009337e+02    -3.46283701e-02    +1.00013579e+00    \n",
      "     38     39p_3/2      +2.69174101e+02    -3.28752686e-02    +1.00012213e+00    \n",
      "      :       :    \n",
      "    115    116p_3/2      +1.00174076e+08    -3.71589872e-03    +1.00000000e+00    \n",
      "    116    117p_3/2      +1.53846199e+08    -3.65264984e-03    +1.00000000e+00    \n",
      "    117    118p_3/2      +2.48315874e+08    -3.59100218e-03    +1.00000000e+00    \n",
      "    118    119p_3/2      +4.40952859e+08    -3.53090213e-03    +1.00000000e+00    \n",
      "    119    120p_3/2      +9.65464441e+08    -3.47229833e-03    +1.00000000e+00    \n",
      "    120    121p_3/2      +3.73455551e+09    -3.41514152e-03    +1.00000000e+00    \n",
      "  -----------------------------------------------------------------------------\n",
      ">> Use hydrogenic orbital from this symmetry block also for 2p_3/2.\n",
      "(Re-) Define the standard grid with 800 grid points.\n",
      ">>  for various B-spline matrices:\n",
      "\n",
      "Iteration 1 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -2.8513164e+01;   self-cons'cy = 2.7429e-01  [1.0000e+02 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -8.3445847e-01;   self-cons'cy = 8.7504e-01  [1.0000e+02 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -5.3914914e-01;   self-cons'cy = 9.1744e-01  [1.0000e+02 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.3010571e+00;   self-cons'cy = 8.1151e-01  [1.0000e+02 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 2 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.6253718e+01;   self-cons'cy = 1.1951e-01  [1.4333e+00 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -3.1573676e+00;   self-cons'cy = 5.8192e-01  [1.4333e+00 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.8727721e+00;   self-cons'cy = 5.5293e-01  [6.2997e+00 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2005895e+00;   self-cons'cy = 4.0161e-02  [1.8367e+00 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 3 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3430483e+01;   self-cons'cy = 4.0515e-02  [3.8532e-01 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -1.9562169e+00;   self-cons'cy = 2.3489e-01  [3.8532e-01 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.2731481e+00;   self-cons'cy = 1.9060e-01  [1.1324e+00 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.3923753e+00;   self-cons'cy = 7.3964e-02  [4.8882e+00 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 4 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3870375e+01;   self-cons'cy = 6.5362e-03  [5.2016e-02 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1045202e+00;   self-cons'cy = 3.6521e-02  [5.2016e-02 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.2615582e+00;   self-cons'cy = 4.5724e-03  [2.1945e-01 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2577374e+00;   self-cons'cy = 5.0805e-02  [4.4992e+01 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 5 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3986098e+01;   self-cons'cy = 1.7054e-03  [2.2480e-02 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1484733e+00;   self-cons'cy = 1.0335e-02  [2.2480e-02 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.3305244e+00;   self-cons'cy = 2.6606e-02  [1.3748e+00 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.3047461e+00;   self-cons'cy = 1.8345e-02  [6.2575e-01 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 6 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3855906e+01;   self-cons'cy = 1.9190e-03  [2.2557e-02 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.0993776e+00;   self-cons'cy = 1.1558e-02  [2.2557e-02 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.2915969e+00;   self-cons'cy = 1.4846e-02  [1.8986e+00 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2964395e+00;   self-cons'cy = 3.1934e-03  [2.6111e-01 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 7 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3913180e+01;   self-cons'cy = 8.4514e-04  [9.4967e-03 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1207326e+00;   self-cons'cy = 5.0603e-03  [9.4967e-03 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.3035367e+00;   self-cons'cy = 4.6009e-03  [2.5562e-01 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2941223e+00;   self-cons'cy = 8.9447e-04  [3.2803e-02 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 8 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3899379e+01;   self-cons'cy = 2.0353e-04  [2.1131e-03 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1156120e+00;   self-cons'cy = 1.2087e-03  [2.1131e-03 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.3023080e+00;   self-cons'cy = 4.7150e-04  [3.5963e-02 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2966343e+00;   self-cons'cy = 9.6960e-04  [4.7186e-02 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 9 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3898906e+01;   self-cons'cy = 6.9638e-06  [1.7581e-04 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1154101e+00;   self-cons'cy = 4.7730e-05  [1.7581e-04 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.3012607e+00;   self-cons'cy = 4.0229e-04  [2.6398e-02 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2955359e+00;   self-cons'cy = 4.2373e-04  [2.2755e-02 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 10 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3901185e+01;   self-cons'cy = 3.3607e-05  [4.0727e-04 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1162695e+00;   self-cons'cy = 2.0309e-04  [4.0727e-04 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.3020369e+00;   self-cons'cy = 2.9818e-04  [1.9818e-02 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2957971e+00;   self-cons'cy = 1.0079e-04  [5.8432e-03 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 11 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3899952e+01;   self-cons'cy = 1.8179e-05  [2.0707e-04 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1158080e+00;   self-cons'cy = 1.0905e-04  [2.0707e-04 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.3017460e+00;   self-cons'cy = 1.1171e-04  [7.5957e-03 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2958078e+00;   self-cons'cy = 4.1153e-06  [8.2710e-05 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 12 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3900325e+01;   self-cons'cy = 5.4882e-06  [5.8965e-05 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1159464e+00;   self-cons'cy = 3.2703e-05  [5.8965e-05 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.3017991e+00;   self-cons'cy = 2.0379e-05  [1.4070e-03 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2957636e+00;   self-cons'cy = 1.7027e-05  [8.0834e-04 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 13 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3900291e+01;   self-cons'cy = 4.8751e-07  [3.5240e-06 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1159345e+00;   self-cons'cy = 2.8002e-06  [3.5240e-06 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.3018111e+00;   self-cons'cy = 4.6252e-06  [2.9593e-04 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2957873e+00;   self-cons'cy = 9.1237e-06  [4.7341e-04 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 14 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3900256e+01;   self-cons'cy = 5.2061e-07  [6.5723e-06 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1159212e+00;   self-cons'cy = 3.1622e-06  [6.5723e-06 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.3017965e+00;   self-cons'cy = 5.6082e-06  [3.7417e-04 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2957802e+00;   self-cons'cy = 2.7312e-06  [1.5275e-04 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 15 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3900281e+01;   self-cons'cy = 3.6826e-07  [4.2660e-06 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1159305e+00;   self-cons'cy = 2.2134e-06  [4.2660e-06 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.3018031e+00;   self-cons'cy = 2.5291e-06  [1.7055e-04 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2957808e+00;   self-cons'cy = 2.3134e-07  [1.8278e-05 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 16 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3900272e+01;   self-cons'cy = 1.3450e-07  [1.4793e-06 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1159271e+00;   self-cons'cy = 8.0357e-07  [1.4793e-06 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.3018015e+00;   self-cons'cy = 6.2778e-07  [4.2935e-05 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2957815e+00;   self-cons'cy = 2.6551e-07  [1.1797e-05 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 17 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3900274e+01;   self-cons'cy = 2.3192e-08  [2.2363e-07 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1159277e+00;   self-cons'cy = 1.3664e-07  [2.2363e-07 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.3018015e+00;   self-cons'cy = 9.7189e-09  [3.1583e-07 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2957810e+00;   self-cons'cy = 1.8530e-07  [9.3990e-06 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 18 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3900274e+01;   self-cons'cy = 6.3380e-09  [8.7662e-08 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1159279e+00;   self-cons'cy = 3.8964e-08  [8.7662e-08 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.3018017e+00;   self-cons'cy = 9.6956e-08  [6.4305e-06 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2957812e+00;   self-cons'cy = 6.7160e-08  [3.6492e-06 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 19 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3900274e+01;   self-cons'cy = 6.9959e-09  [8.2627e-08 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1159277e+00;   self-cons'cy = 4.2145e-08  [8.2627e-08 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.3018016e+00;   self-cons'cy = 5.3954e-08  [3.6269e-06 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2957812e+00;   self-cons'cy = 1.1368e-08  [7.1536e-07 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 20 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3900274e+01;   self-cons'cy = 3.0722e-09  [3.4427e-08 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1159278e+00;   self-cons'cy = 1.8393e-08  [3.4427e-08 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.3018016e+00;   self-cons'cy = 1.6689e-08  [1.1358e-06 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2957812e+00;   self-cons'cy = 3.2832e-09  [1.2234e-07 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 21 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3900274e+01;   self-cons'cy = 7.3589e-10  [7.6393e-09 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1159277e+00;   self-cons'cy = 4.3665e-09  [7.6393e-09 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.3018016e+00;   self-cons'cy = 1.6813e-09  [1.2066e-07 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2957812e+00;   self-cons'cy = 3.5295e-09  [1.7416e-07 for sym-block kappa = -2]\n",
      "Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^+ ...  reset GBL_Storage_XL_Breit storage ...\n",
      ">> performCI() ...   0.611909 seconds (407.42 k allocations: 18.145 MiB, 0.53% gc time)\n",
      "   ... done.\n",
      "\n",
      "  Eigenenergies:\n",
      "\n",
      "  Level  J Parity          Hartrees                    eV                   [eV]\n",
      "\n",
      "     1    1/2 +     -9.671604861741319e+01    -2.631777733257517e+03    -2.631777733257517e+03 \n",
      "\n",
      "  Energy of each level relative to immediately lower level:\n",
      "\n",
      "  Level  J Parity          Hartrees                    eV                   [eV]\n",
      "\n",
      "\n",
      "  Energy of each level relative to lowest level:\n",
      "\n",
      "  Level  J Parity          Hartrees                    eV                   [eV]\n",
      "\n",
      "\n",
      "... in performSCF ...\n",
      ">> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^0 2p_3/2^4 \n",
      ">> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^1 2p_3/2^3 \n",
      ">> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^2 2p_3/2^2 \n",
      ">> include Configuration: 1s_1/2^2 2s_1/2^1 2p_1/2^1 2p_3/2^4 \n",
      ">> include Configuration: 1s_1/2^2 2s_1/2^1 2p_1/2^2 2p_3/2^3 \n",
      ">> include Configuration: 1s_1/2^2 2p_1/2^2 2p_3/2^4 \n",
      "(Re-) Define a new standard subshell list.\n",
      "Start SCF process with hydrogenic orbitals.\n",
      ">> (Re-) Define a storage array for various B-spline matrices:\n",
      "Nuclear model = 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 and quadrupole moment Q = 0.0. \n",
      "Generate hydrogenic orbital for subshell 1s_1/2 \n",
      "  -----------------------------------------------------------------------------\n",
      "   Index    Subshell     Energies [a.u.]    Dirac-E  [a.u.]     Delta-E / |E|    \n",
      "  -----------------------------------------------------------------------------\n",
      "      1      1s_1/2      -5.00667217e+01    -5.00667420e+01    +4.04941639e-07    \n",
      "      2      2s_1/2      -1.25208571e+01    -1.25208597e+01    +2.03355175e-07    \n",
      "      3      3s_1/2      -5.56296916e+00    -5.56297036e+00    +2.14860674e-07    \n",
      "      4      4s_1/2      -3.12504890e+00    -3.12838807e+00    +1.06851709e-03    \n",
      "      5      5s_1/2      -1.81984280e+00    -2.00181447e+00    +9.99930684e-02    \n",
      "      6      6s_1/2      -3.34959784e-01    -1.38996969e+00    +3.14966141e+00    \n",
      "      7      7s_1/2      +1.64759091e+00    -1.02110261e+00    +1.61975495e+00    \n",
      "      8      8s_1/2      +4.09502926e+00    -7.81722173e-01    +1.19089538e+00    \n",
      "      9      9s_1/2      +6.98078205e+00    -6.17619366e-01    +1.08847424e+00    \n",
      "     10     10s_1/2      +1.02893528e+01    -5.00246729e-01    +1.04861790e+00    \n",
      "     11     11s_1/2      +1.40107205e+01    -4.13409871e-01    +1.02950668e+00    \n",
      "     12     12s_1/2      +1.81378757e+01    -3.47366925e-01    +1.01915147e+00    \n",
      "     13     13s_1/2      +2.26656284e+01    -2.95972381e-01    +1.01305820e+00    \n",
      "     14     14s_1/2      +2.75899663e+01    -2.55194028e-01    +1.00924952e+00    \n",
      "     15     15s_1/2      +3.29076806e+01    -2.22297292e-01    +1.00675518e+00    \n",
      "     16     16s_1/2      +3.86161330e+01    -1.95374558e-01    +1.00505940e+00    \n",
      "     17     17s_1/2      +4.47131027e+01    -1.73062268e-01    +1.00387050e+00    \n",
      "     18     18s_1/2      +5.11966820e+01    -1.54364810e-01    +1.00301513e+00    \n",
      "     19     19s_1/2      +5.80652016e+01    -1.38541501e-01    +1.00238596e+00    \n",
      "     20     20s_1/2      +6.53171769e+01    -1.25032084e-01    +1.00191423e+00    \n",
      "     21     21s_1/2      +7.29512668e+01    -1.13406452e-01    +1.00155455e+00    \n",
      "     22     22s_1/2      +8.09662428e+01    -1.03329976e-01    +1.00127621e+00    \n",
      "     23     23s_1/2      +8.93609648e+01    -9.45391610e-02    +1.00105795e+00    \n",
      "     24     24s_1/2      +9.81343624e+01    -8.68242428e-02    +1.00088475e+00    \n",
      "     25     25s_1/2      +1.07285419e+02    -8.00165545e-02    +1.00074583e+00    \n",
      "     26     26s_1/2      +1.16813162e+02    -7.39792313e-02    +1.00063331e+00    \n",
      "     27     27s_1/2      +1.26716648e+02    -6.86002770e-02    +1.00054137e+00    \n",
      "     28     28s_1/2      +1.36994962e+02    -6.37873322e-02    +1.00046562e+00    \n",
      "     29     29s_1/2      +1.47647204e+02    -5.94636828e-02    +1.00040274e+00    \n",
      "     30     30s_1/2      +1.58672488e+02    -5.55651848e-02    +1.00035019e+00    \n",
      "     31     31s_1/2      +1.70069935e+02    -5.20378706e-02    +1.00030598e+00    \n",
      "     32     32s_1/2      +1.81838672e+02    -4.88360719e-02    +1.00026857e+00    \n",
      "     33     33s_1/2      +1.93977827e+02    -4.59209336e-02    +1.00023673e+00    \n",
      "     34     34s_1/2      +2.06486526e+02    -4.32592298e-02    +1.00020950e+00    \n",
      "     35     35s_1/2      +2.19363893e+02    -4.08224125e-02    +1.00018609e+00    \n",
      "     36     36s_1/2      +2.32609045e+02    -3.85858430e-02    +1.00016588e+00    \n",
      "     37     37s_1/2      +2.46221096e+02    -3.65281670e-02    +1.00014836e+00    \n",
      "     38     38s_1/2      +2.60199150e+02    -3.46308023e-02    +1.00013309e+00    \n",
      "      :       :    \n",
      "    115    115s_1/2      +8.45031707e+07    -3.78089250e-03    +1.00000000e+00    \n",
      "    116    116s_1/2      +1.28234366e+08    -3.71598421e-03    +1.00000000e+00    \n",
      "    117    117s_1/2      +2.02549706e+08    -3.65273316e-03    +1.00000000e+00    \n",
      "    118    118s_1/2      +3.44971609e+08    -3.59108339e-03    +1.00000000e+00    \n",
      "    119    119s_1/2      +6.89822385e+08    -3.53098132e-03    +1.00000000e+00    \n",
      "    120    120s_1/2      +2.35262342e+09    -3.47237555e-03    +1.00000000e+00    \n",
      "  -----------------------------------------------------------------------------\n",
      ">> Use hydrogenic orbital from this symmetry block also for 1s_1/2.\n",
      ">> Use hydrogenic orbital from this symmetry block also for 2s_1/2.\n",
      "Generate hydrogenic orbital for subshell 2p_1/2 \n",
      "  -----------------------------------------------------------------------------\n",
      "   Index    Subshell     Energies [a.u.]    Dirac-E  [a.u.]     Delta-E / |E|    \n",
      "  -----------------------------------------------------------------------------\n",
      "      1      2p_1/2      -1.25208597e+01    -1.25208597e+01    +2.02450059e-10    \n",
      "      2      3p_1/2      -5.56297011e+00    -5.56297036e+00    +4.51912684e-08    \n",
      "      3      4p_1/2      -3.12595131e+00    -3.12838807e+00    +7.79524568e-04    \n",
      "      4      5p_1/2      -1.84678460e+00    -2.00181447e+00    +8.39458350e-02    \n",
      "      5      6p_1/2      -4.31078519e-01    -1.38996969e+00    +2.22440026e+00    \n",
      "      6      7p_1/2      +1.46532766e+00    -1.02110261e+00    +1.69684252e+00    \n",
      "      7      8p_1/2      +3.81440201e+00    -7.81722173e-01    +1.20493964e+00    \n",
      "      8      9p_1/2      +6.59081262e+00    -6.17619366e-01    +1.09370914e+00    \n",
      "      9     10p_1/2      +9.78028773e+00    -5.00246729e-01    +1.05114847e+00    \n",
      "     10     11p_1/2      +1.33739737e+01    -4.13409871e-01    +1.03091152e+00    \n",
      "     11     12p_1/2      +1.73659376e+01    -3.47366925e-01    +1.02000277e+00    \n",
      "     12     13p_1/2      +2.17519629e+01    -2.95972381e-01    +1.01360670e+00    \n",
      "     13     14p_1/2      +2.65289058e+01    -2.55194028e-01    +1.00961947e+00    \n",
      "     14     15p_1/2      +3.16943247e+01    -2.22297292e-01    +1.00701379e+00    \n",
      "     15     16p_1/2      +3.72462536e+01    -1.95374558e-01    +1.00524548e+00    \n",
      "     16     17p_1/2      +4.31830575e+01    -1.73062268e-01    +1.00400764e+00    \n",
      "     17     18p_1/2      +4.95033371e+01    -1.54364810e-01    +1.00311827e+00    \n",
      "     18     19p_1/2      +5.62058639e+01    -1.38541501e-01    +1.00246489e+00    \n",
      "     19     20p_1/2      +6.32895339e+01    -1.25032084e-01    +1.00197556e+00    \n",
      "     20     21p_1/2      +7.07533354e+01    -1.13406452e-01    +1.00160284e+00    \n",
      "     21     22p_1/2      +7.85963249e+01    -1.03329976e-01    +1.00131469e+00    \n",
      "     22     23p_1/2      +8.68176091e+01    -9.45391610e-02    +1.00108894e+00    \n",
      "     23     24p_1/2      +9.54163316e+01    -8.68242428e-02    +1.00090995e+00    \n",
      "     24     25p_1/2      +1.04391663e+02    -8.00165545e-02    +1.00076650e+00    \n",
      "     25     26p_1/2      +1.13742790e+02    -7.39792313e-02    +1.00065041e+00    \n",
      "     26     27p_1/2      +1.23468915e+02    -6.86002770e-02    +1.00055561e+00    \n",
      "     27     28p_1/2      +1.33569246e+02    -6.37873322e-02    +1.00047756e+00    \n",
      "     28     29p_1/2      +1.44042991e+02    -5.94636828e-02    +1.00041282e+00    \n",
      "     29     30p_1/2      +1.54889362e+02    -5.55651848e-02    +1.00035874e+00    \n",
      "     30     31p_1/2      +1.66107567e+02    -5.20378706e-02    +1.00031328e+00    \n",
      "     31     32p_1/2      +1.77696807e+02    -4.88360719e-02    +1.00027483e+00    \n",
      "     32     33p_1/2      +1.89656278e+02    -4.59209336e-02    +1.00024213e+00    \n",
      "     33     34p_1/2      +2.01985167e+02    -4.32592298e-02    +1.00021417e+00    \n",
      "     34     35p_1/2      +2.14682653e+02    -4.08224125e-02    +1.00019015e+00    \n",
      "     35     36p_1/2      +2.27747904e+02    -3.85858430e-02    +1.00016942e+00    \n",
      "     36     37p_1/2      +2.41180076e+02    -3.65281670e-02    +1.00015146e+00    \n",
      "     37     38p_1/2      +2.54978314e+02    -3.46308023e-02    +1.00013582e+00    \n",
      "     38     39p_1/2      +2.69141753e+02    -3.28775185e-02    +1.00012216e+00    \n",
      "      :       :    \n",
      "    114    115p_1/2      +7.02969794e+07    -3.78089250e-03    +1.00000000e+00    \n",
      "    115    116p_1/2      +1.05447514e+08    -3.71598421e-03    +1.00000000e+00    \n",
      "    116    117p_1/2      +1.63158045e+08    -3.65273316e-03    +1.00000000e+00    \n",
      "    117    118p_1/2      +2.66991502e+08    -3.59108339e-03    +1.00000000e+00    \n",
      "    118    119p_1/2      +4.88013233e+08    -3.53098132e-03    +1.00000000e+00    \n",
      "    119    120p_1/2      +1.16225386e+09    -3.47237555e-03    +1.00000000e+00    \n",
      "  -----------------------------------------------------------------------------\n",
      ">> Use hydrogenic orbital from this symmetry block also for 2p_1/2.\n",
      "Generate hydrogenic orbital for subshell 2p_3/2 \n",
      "  -----------------------------------------------------------------------------\n",
      "   Index    Subshell     Energies [a.u.]    Dirac-E  [a.u.]     Delta-E / |E|    \n",
      "  -----------------------------------------------------------------------------\n",
      "      1      2p_3/2      -1.25041630e+01    -1.25041630e+01    -6.87434315e-13    \n",
      "      2      3p_3/2      -5.55802240e+00    -5.55802266e+00    +4.59315558e-08    \n",
      "      3      4p_3/2      -3.12384421e+00    -3.12630099e+00    +7.86461503e-04    \n",
      "      4      5p_3/2      -1.84517374e+00    -2.00074602e+00    +8.43130799e-02    \n",
      "      5      6p_3/2      -4.28870334e-01    -1.38935143e+00    +2.23956059e+00    \n",
      "      6      7p_3/2      +1.46817028e+00    -1.02071331e+00    +1.69522815e+00    \n",
      "      7      8p_3/2      +3.81784550e+00    -7.81461386e-01    +1.20468649e+00    \n",
      "      8      9p_3/2      +6.59484753e+00    -6.17436217e-01    +1.09362403e+00    \n",
      "      9     10p_3/2      +9.78491771e+00    -5.00113220e-01    +1.05111062e+00    \n",
      "     10     11p_3/2      +1.33792102e+01    -4.13309568e-01    +1.03089193e+00    \n",
      "     11     12p_3/2      +1.73717968e+01    -3.47289668e-01    +1.01999158e+00    \n",
      "     12     13p_3/2      +2.17584645e+01    -2.95911619e-01    +1.01359984e+00    \n",
      "     13     14p_3/2      +2.65360717e+01    -2.55145380e-01    +1.00961504e+00    \n",
      "     14     15p_3/2      +3.17021786e+01    -2.22257740e-01    +1.00701080e+00    \n",
      "     15     16p_3/2      +3.72548201e+01    -1.95341969e-01    +1.00524340e+00    \n",
      "     16     17p_3/2      +4.31923622e+01    -1.73035098e-01    +1.00400615e+00    \n",
      "     17     18p_3/2      +4.95134062e+01    -1.54341922e-01    +1.00311717e+00    \n",
      "     18     19p_3/2      +5.62167239e+01    -1.38522040e-01    +1.00246407e+00    \n",
      "     19     20p_3/2      +6.33012117e+01    -1.25015400e-01    +1.00197493e+00    \n",
      "     20     21p_3/2      +7.07658581e+01    -1.13392039e-01    +1.00160236e+00    \n",
      "     21     22p_3/2      +7.86097197e+01    -1.03317440e-01    +1.00131431e+00    \n",
      "     22     23p_3/2      +8.68319032e+01    -9.45281910e-02    +1.00108863e+00    \n",
      "     23     24p_3/2      +9.54315525e+01    -8.68145878e-02    +1.00090971e+00    \n",
      "     24     25p_3/2      +1.04407837e+02    -8.00080124e-02    +1.00076630e+00    \n",
      "     25     26p_3/2      +1.13759946e+02    -7.39716375e-02    +1.00065024e+00    \n",
      "     26     27p_3/2      +1.23487080e+02    -6.85934962e-02    +1.00055547e+00    \n",
      "     27     28p_3/2      +1.33588446e+02    -6.37812522e-02    +1.00047745e+00    \n",
      "     28     29p_3/2      +1.44063254e+02    -5.94582105e-02    +1.00041272e+00    \n",
      "     29     30p_3/2      +1.54910715e+02    -5.55602416e-02    +1.00035866e+00    \n",
      "     30     31p_3/2      +1.66130036e+02    -5.20333906e-02    +1.00031321e+00    \n",
      "     31     32p_3/2      +1.77720419e+02    -4.88319989e-02    +1.00027477e+00    \n",
      "     32     33p_3/2      +1.89681059e+02    -4.59172198e-02    +1.00024208e+00    \n",
      "     33     34p_3/2      +2.02011145e+02    -4.32558342e-02    +1.00021413e+00    \n",
      "     34     35p_3/2      +2.14709853e+02    -4.08192997e-02    +1.00019011e+00    \n",
      "     35     36p_3/2      +2.27776352e+02    -3.85829825e-02    +1.00016939e+00    \n",
      "     36     37p_3/2      +2.41209798e+02    -3.65255322e-02    +1.00015143e+00    \n",
      "     37     38p_3/2      +2.55009337e+02    -3.46283701e-02    +1.00013579e+00    \n",
      "     38     39p_3/2      +2.69174101e+02    -3.28752686e-02    +1.00012213e+00    \n",
      "      :       :    \n",
      "    115    116p_3/2      +1.00174076e+08    -3.71589872e-03    +1.00000000e+00    \n",
      "    116    117p_3/2      +1.53846199e+08    -3.65264984e-03    +1.00000000e+00    \n",
      "    117    118p_3/2      +2.48315874e+08    -3.59100218e-03    +1.00000000e+00    \n",
      "    118    119p_3/2      +4.40952859e+08    -3.53090213e-03    +1.00000000e+00    \n",
      "    119    120p_3/2      +9.65464441e+08    -3.47229833e-03    +1.00000000e+00    \n",
      "    120    121p_3/2      +3.73455551e+09    -3.41514152e-03    +1.00000000e+00    \n",
      "  -----------------------------------------------------------------------------\n",
      ">> Use hydrogenic orbital from this symmetry block also for 2p_3/2.\n",
      "(Re-) Define the standard grid with 800 grid points.\n",
      ">>  for various B-spline matrices:\n",
      "\n",
      "Iteration 1 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -2.7585337e+01;   self-cons'cy = 2.8951e-01  [1.0000e+02 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -1.7205359e+00;   self-cons'cy = 7.5838e-01  [1.0000e+02 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.2308846e+00;   self-cons'cy = 8.2098e-01  [1.0000e+02 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.7268880e+00;   self-cons'cy = 7.5731e-01  [1.0000e+02 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 2 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3536527e+01;   self-cons'cy = 9.7366e-02  [4.3929e-01 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -3.3326397e+00;   self-cons'cy = 3.1903e-01  [4.3929e-01 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -2.2927471e+00;   self-cons'cy = 3.0135e-01  [3.0135e-01 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.9804016e+00;   self-cons'cy = 6.8382e-02  [6.8382e-02 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 3 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.1783404e+01;   self-cons'cy = 2.6839e-02  [2.1364e-01 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.6803252e+00;   self-cons'cy = 1.0848e-01  [2.1364e-01 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.9012986e+00;   self-cons'cy = 9.3334e-02  [9.7607e-02 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.9585632e+00;   self-cons'cy = 5.5442e-03  [9.3769e-03 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 4 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.2153215e+01;   self-cons'cy = 5.7840e-03  [3.4819e-02 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.8034279e+00;   self-cons'cy = 2.2449e-02  [3.4819e-02 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.9551865e+00;   self-cons'cy = 1.3973e-02  [1.3973e-02 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.9399492e+00;   self-cons'cy = 4.7746e-03  [4.7746e-03 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 5 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.2100335e+01;   self-cons'cy = 8.2299e-04  [4.9233e-03 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.7860511e+00;   self-cons'cy = 3.1088e-03  [4.9233e-03 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.9532007e+00;   self-cons'cy = 5.0808e-04  [5.6784e-04 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.9486198e+00;   self-cons'cy = 2.2298e-03  [2.2298e-03 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 6 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.2099889e+01;   self-cons'cy = 6.9524e-06  [2.2268e-04 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.7855445e+00;   self-cons'cy = 9.0925e-05  [2.2268e-04 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.9506503e+00;   self-cons'cy = 6.5331e-04  [6.5331e-04 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.9461872e+00;   self-cons'cy = 6.2457e-04  [6.2457e-04 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 7 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.2103205e+01;   self-cons'cy = 5.1659e-05  [3.7743e-04 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.7867756e+00;   self-cons'cy = 2.2093e-04  [3.7743e-04 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.9518080e+00;   self-cons'cy = 2.9665e-04  [2.9665e-04 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.9466584e+00;   self-cons'cy = 1.2103e-04  [1.2103e-04 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 8 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.2101881e+01;   self-cons'cy = 2.0621e-05  [1.4066e-04 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.7863041e+00;   self-cons'cy = 8.4609e-05  [1.4066e-04 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.9514879e+00;   self-cons'cy = 8.1995e-05  [8.1995e-05 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.9466117e+00;   self-cons'cy = 1.1996e-05  [1.3455e-05 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 9 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.2102223e+01;   self-cons'cy = 5.3165e-06  [3.4759e-05 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.7864227e+00;   self-cons'cy = 2.1279e-05  [3.4759e-05 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.9515492e+00;   self-cons'cy = 1.5695e-05  [1.5695e-05 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.9466025e+00;   self-cons'cy = 2.3596e-06  [2.3596e-06 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 10 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.2102163e+01;   self-cons'cy = 9.3399e-07  [5.7590e-06 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.7864025e+00;   self-cons'cy = 3.6145e-06  [5.7590e-06 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.9515434e+00;   self-cons'cy = 1.4943e-06  [1.4943e-06 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.9466091e+00;   self-cons'cy = 1.6823e-06  [1.6823e-06 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 11 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.2102167e+01;   self-cons'cy = 6.2608e-08  [2.6749e-07 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.7864036e+00;   self-cons'cy = 2.0011e-07  [2.6749e-07 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.9515421e+00;   self-cons'cy = 3.3052e-07  [3.3052e-07 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.9466069e+00;   self-cons'cy = 5.4541e-07  [5.4541e-07 for sym-block kappa = -2]\n",
      "Compute CI matrix of dimension 1 x 1 for the symmetry 1^+ ...  reset GBL_Storage_XL_Breit storage ...\n",
      ">> performCI() ...   0.200902 seconds (75.31 k allocations: 1.403 MiB)\n",
      "   ... done.\n",
      "Compute CI matrix of dimension 2 x 2 for the symmetry 1^- ...  reset GBL_Storage_XL_Breit storage ...\n",
      ">> performCI() ...   0.214161 seconds (151.41 k allocations: 2.681 MiB)\n",
      "   ... done.\n",
      "Compute CI matrix of dimension 1 x 1 for the symmetry 2^- ...  reset GBL_Storage_XL_Breit storage ...\n",
      ">> performCI() ...   0.189164 seconds (75.26 k allocations: 1.400 MiB)\n",
      "   ... done.\n",
      "Compute CI matrix of dimension 3 x 3 for the symmetry 0^+ ...  reset GBL_Storage_XL_Breit storage ...\n",
      ">> performCI() ...   0.323922 seconds (184.39 k allocations: 3.255 MiB)\n",
      "   ... done.\n",
      "Compute CI matrix of dimension 1 x 1 for the symmetry 0^- ...  reset GBL_Storage_XL_Breit storage ...\n",
      ">> performCI() ...   0.182730 seconds (75.18 k allocations: 1.381 MiB)\n",
      "   ... done.\n",
      "Compute CI matrix of dimension 2 x 2 for the symmetry 2^+ ...  reset GBL_Storage_XL_Breit storage ...\n",
      ">> performCI() ...   0.288679 seconds (150.54 k allocations: 2.648 MiB)\n",
      "   ... done.\n",
      "\n",
      "  Eigenenergies:\n",
      "\n",
      "  Level  J Parity          Hartrees                    eV                   [eV]\n",
      "\n",
      "     1    2 +     -1.265076285195222e+02    -3.442447914119481e+03    -3.442447914119481e+03 \n",
      "     2    1 +     -1.265046347488494e+02    -3.442366449470048e+03    -3.442366449470048e+03 \n",
      "     3    0 +     -1.265032273165359e+02    -3.442328151286067e+03    -3.442328151286067e+03 \n",
      "     4    2 +     -1.263828418423979e+02    -3.439052295678097e+03    -3.439052295678097e+03 \n",
      "     5    0 +     -1.262689906420462e+02    -3.435954246716486e+03    -3.435954246716486e+03 \n",
      "     6    2 -     -1.255315572016828e+02    -3.415887660706702e+03    -3.415887660706702e+03 \n",
      "     7    1 -     -1.255287113991575e+02    -3.415810222475649e+03    -3.415810222475649e+03 \n",
      "     8    0 -     -1.255272744197300e+02    -3.415771120273745e+03    -3.415771120273745e+03 \n",
      "     9    1 -     -1.250876543960959e+02    -3.403808450108516e+03    -3.403808450108516e+03 \n",
      "    10    0 +     -1.241312355250464e+02    -3.377782967011576e+03    -3.377782967011576e+03 \n",
      "\n",
      "  Energy of each level relative to immediately lower level:\n",
      "\n",
      "  Level  J Parity          Hartrees                    eV                   [eV]\n",
      "\n",
      "     2    1 +     2.993770672802043e-03    8.146464943297151e-02    8.146464943297151e-02 \n",
      "     3    0 +     1.407432313541790e-03    3.829818398080732e-02    3.829818398080732e-02 \n",
      "     4    2 +     1.203854741380042e-01    3.275855607969958e+00    3.275855607969958e+00 \n",
      "     5    0 +     1.138512003517178e-01    3.098048961610953e+00    3.098048961610953e+00 \n",
      "     6    2 -     7.374334403633611e-01    2.006658600978407e+01    2.006658600978407e+01 \n",
      "     7    1 -     2.845802525328622e-03    7.743823105340797e-02    7.743823105340797e-02 \n",
      "     8    0 -     1.436979427481333e-03    3.910220190399315e-02    3.910220190399315e-02 \n",
      "     9    1 -     4.396200236340775e-01    1.196267016522840e+01    1.196267016522840e+01 \n",
      "    10    0 +     9.564188710494932e-01    2.602548309694036e+01    2.602548309694036e+01 \n",
      "\n",
      "  Energy of each level relative to lowest level:\n",
      "\n",
      "  Level  J Parity          Hartrees                    eV                   [eV]\n",
      "\n",
      "     2    1 +     2.993770672802043e-03    8.146464943297151e-02    8.146464943297151e-02 \n",
      "     3    0 +     4.401202986343833e-03    1.197628334137788e-01    1.197628334137788e-01 \n",
      "     4    2 +     1.247866771243480e-01    3.395618441383736e+00    3.395618441383736e+00 \n",
      "     5    0 +     2.386378774760658e-01    6.493667402994689e+00    6.493667402994689e+00 \n",
      "     6    2 -     9.760713178394269e-01    2.656025341277876e+01    2.656025341277876e+01 \n",
      "     7    1 -     9.789171203647555e-01    2.663769164383217e+01    2.663769164383217e+01 \n",
      "     8    0 -     9.803540997922369e-01    2.667679384573616e+01    2.667679384573616e+01 \n",
      "     9    1 -     1.419974123426314e+00    3.863946401096457e+01    3.863946401096457e+01 \n",
      "    10    0 +     2.376392994475808e+00    6.466494710790492e+01    6.466494710790492e+01 \n"
     ]
    },
    {
     "ename": "MethodError",
     "evalue": "MethodError: no method matching computeLines(::Multiplet, ::Multiplet, ::Model, ::JAC.Radial.Grid, ::JAC.PhotoEmission.Settings)\nClosest candidates are:\n  computeLines(::Multiplet, ::Multiplet, ::Model, ::JAC.Radial.Grid, !Matched::JAC.AutoIonization.Settings; output, printout) at /home/fritzsch/fri/JAC.jl/src/module-AutoIonization.jl:342",
     "output_type": "error",
     "traceback": [
      "MethodError: no method matching computeLines(::Multiplet, ::Multiplet, ::Model, ::JAC.Radial.Grid, ::JAC.PhotoEmission.Settings)\nClosest candidates are:\n  computeLines(::Multiplet, ::Multiplet, ::Model, ::JAC.Radial.Grid, !Matched::JAC.AutoIonization.Settings; output, printout) at /home/fritzsch/fri/JAC.jl/src/module-AutoIonization.jl:342",
      "",
      "Stacktrace:",
      " [1] #perform#1(::Bool, ::Function, ::JAC.Atomic.Computation) at /home/fritzsch/fri/JAC.jl/src/module-BasicsPerform.jl:142",
      " [2] perform(::JAC.Atomic.Computation) at /home/fritzsch/fri/JAC.jl/src/module-BasicsPerform.jl:23",
      " [3] top-level scope at In[2]:7"
     ]
    }
   ],
   "source": [
    "grid = Radial.Grid(Radial.Grid(true), rnt = 2.0e-6, h = 5.0e-2, hp = 1.0e-2, NoPoints = 800)\n",
    "wa   = Atomic.Computation(Atomic.Computation(), name=\"Neon K-LL Auger spectrum\",  grid=grid,\n",
    "              nuclearModel=Nuclear.Model(10.),\n",
    "              initialConfigs=[Configuration(\"1s 2s^2 2p^6\")],\n",
    "              finalConfigs  =[Configuration(\"1s^2 2s^2 2p^4\"), Configuration(\"1s^2 2s 2p^5\"), \n",
    "                              Configuration(\"1s^2 2p^6\")], process = Auger() )\n",
    "perform(wa)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "\n",
    "This computation just applies simple *Bessel-type* continuum orbitals which are normalized on the basis of a pure sine behaviour at large radii. Moreover, the Auger amplitudes are computed by including the Coulomb interaction. Further control about this computation can be gained by re-defining the method for the integration of the continuum orbitals as well as by means of the `Auger.Settings`. For example, we can use a B-spline-Galerkin method and a normalization for a pure asymptotic Coulomb field to generate all continuum orbitals of interest:\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [],
   "source": [
    "setDefaults(\"method: continuum, Galerkin\")\n",
    "setDefaults(\"method: normalization, pure Coulomb\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "\n",
    "Moreover, we can first have a look how the standard settings are defined at present: \n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/latex": [
       "\\texttt{struct  Settings}  ... defines a type for the details and parameters of computing Auger lines.\n",
       "\n",
       "\\begin{verbatim}\n",
       "+ calcAnisotropy          ::Bool                         ... True, if the intrinsic alpha_2,4 angular parameters are to be calculated, \n",
       "                                                             and false otherwise.\n",
       "+ printBefore             ::Bool                         ... True, if all energies and lines are printed before their evaluation.\n",
       "+ selectLines             ::Bool                         ... True, if lines are selected individually for the computations.\n",
       "+ selectedLines           ::Array{Tuple{Int64,Int64},1}  ... List of lines, given by tupels (inital-level, final-level).\n",
       "+ minAugerEnergy          ::Float64                      ... Minimum energy of free (Auger) electrons to be included.\n",
       "+ maxAugerEnergy          ::Float64                      ... Maximum energy of free (Auger) electrons to be included.\n",
       "+ maxKappa                ::Int64                        ... Maximum kappa value of partial waves to be included.\n",
       "+ operator                ::String                       ... Auger operator that is to be used for evaluating the Auger amplitudes: \n",
       "                                                             allowed values are: \"Coulomb\", \"Breit\", \"Coulomb+Breit\"\n",
       "\\end{verbatim}\n",
       "\\rule{\\textwidth}{1pt}\n",
       "\\texttt{AutoIonization.Settings()}  ... constructor for the default values of AutoIonization line computations\n",
       "\n",
       "\\rule{\\textwidth}{1pt}\n",
       "\\texttt{AutoIonization.Settings(set::AutoIonization.Settings;}\n",
       "\n",
       "\\begin{verbatim}\n",
       "    calcAnisotropy=..,      printBefore=..,             selectLines=..,         selectedLines=..,       \n",
       "    minAugerEnergy=..,      maxAugerEnergy=..,          maxKappa=..,            operator=..)\n",
       "                \n",
       "... constructor for modifying the given AutoIonization.Settings by 'overwriting' the previously selected parameters.\n",
       "\\end{verbatim}\n"
      ],
      "text/markdown": [
       "`struct  Settings`  ... defines a type for the details and parameters of computing Auger lines.\n",
       "\n",
       "```\n",
       "+ calcAnisotropy          ::Bool                         ... True, if the intrinsic alpha_2,4 angular parameters are to be calculated, \n",
       "                                                             and false otherwise.\n",
       "+ printBefore             ::Bool                         ... True, if all energies and lines are printed before their evaluation.\n",
       "+ selectLines             ::Bool                         ... True, if lines are selected individually for the computations.\n",
       "+ selectedLines           ::Array{Tuple{Int64,Int64},1}  ... List of lines, given by tupels (inital-level, final-level).\n",
       "+ minAugerEnergy          ::Float64                      ... Minimum energy of free (Auger) electrons to be included.\n",
       "+ maxAugerEnergy          ::Float64                      ... Maximum energy of free (Auger) electrons to be included.\n",
       "+ maxKappa                ::Int64                        ... Maximum kappa value of partial waves to be included.\n",
       "+ operator                ::String                       ... Auger operator that is to be used for evaluating the Auger amplitudes: \n",
       "                                                             allowed values are: \"Coulomb\", \"Breit\", \"Coulomb+Breit\"\n",
       "```\n",
       "\n",
       "---\n",
       "\n",
       "`AutoIonization.Settings()`  ... constructor for the default values of AutoIonization line computations\n",
       "\n",
       "---\n",
       "\n",
       "`AutoIonization.Settings(set::AutoIonization.Settings;`\n",
       "\n",
       "```\n",
       "    calcAnisotropy=..,      printBefore=..,             selectLines=..,         selectedLines=..,       \n",
       "    minAugerEnergy=..,      maxAugerEnergy=..,          maxKappa=..,            operator=..)\n",
       "                \n",
       "... constructor for modifying the given AutoIonization.Settings by 'overwriting' the previously selected parameters.\n",
       "```\n"
      ],
      "text/plain": [
       "  \u001b[36mstruct  Settings\u001b[39m ... defines a type for the details and parameters of\n",
       "  computing Auger lines.\n",
       "\n",
       "\u001b[36m  + calcAnisotropy          ::Bool                         ... True, if the intrinsic alpha_2,4 angular parameters are to be calculated, \u001b[39m\n",
       "\u001b[36m                                                               and false otherwise.\u001b[39m\n",
       "\u001b[36m  + printBefore             ::Bool                         ... True, if all energies and lines are printed before their evaluation.\u001b[39m\n",
       "\u001b[36m  + selectLines             ::Bool                         ... True, if lines are selected individually for the computations.\u001b[39m\n",
       "\u001b[36m  + selectedLines           ::Array{Tuple{Int64,Int64},1}  ... List of lines, given by tupels (inital-level, final-level).\u001b[39m\n",
       "\u001b[36m  + minAugerEnergy          ::Float64                      ... Minimum energy of free (Auger) electrons to be included.\u001b[39m\n",
       "\u001b[36m  + maxAugerEnergy          ::Float64                      ... Maximum energy of free (Auger) electrons to be included.\u001b[39m\n",
       "\u001b[36m  + maxKappa                ::Int64                        ... Maximum kappa value of partial waves to be included.\u001b[39m\n",
       "\u001b[36m  + operator                ::String                       ... Auger operator that is to be used for evaluating the Auger amplitudes: \u001b[39m\n",
       "\u001b[36m                                                               allowed values are: \"Coulomb\", \"Breit\", \"Coulomb+Breit\"\u001b[39m\n",
       "\n",
       "  ────────────────────────────────────────────────────────────────────────────\n",
       "\n",
       "  \u001b[36mAutoIonization.Settings()\u001b[39m ... constructor for the default values of\n",
       "  AutoIonization line computations\n",
       "\n",
       "  ────────────────────────────────────────────────────────────────────────────\n",
       "\n",
       "  \u001b[36mAutoIonization.Settings(set::AutoIonization.Settings;\u001b[39m\n",
       "\n",
       "\u001b[36m      calcAnisotropy=..,      printBefore=..,             selectLines=..,         selectedLines=..,       \u001b[39m\n",
       "\u001b[36m      minAugerEnergy=..,      maxAugerEnergy=..,          maxKappa=..,            operator=..)\u001b[39m\n",
       "\u001b[36m                  \u001b[39m\n",
       "\u001b[36m  ... constructor for modifying the given AutoIonization.Settings by 'overwriting' the previously selected parameters.\u001b[39m"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "? AutoIonization.Settings"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "calcAnisotropy:                false  \n",
       "printBefore:                   false  \n",
       "selectLines:                   false  \n",
       "selectedLines:                 Tuple{Int64,Int64}[]  \n",
       "minAugerEnergy:                0.0  \n",
       "maxAugerEnergy:                1.0e6  \n",
       "maxKappa:                      100  \n",
       "operator:                      Coulomb  \n"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "defaultSettings = AutoIonization.Settings()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "\n",
    "Obviously, neither the Auger energies nor the symmetries of the (outgoing) partial wave are restricted. Apart from the Coulomb interaction, we could just included the Breit interaction (mainly for test purposes) or both, Coulomb+Breit together, and independent of whether this interaction has been incorporated in the SCF and CI computations before. In addition, we can also calculate the angular anisotropy coefficients as well as specify individual lines or symmetries to be included. We here leave the selection of individual lines to later and define the settings as:\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "calcAnisotropy:                false  \n",
       "printBefore:                   true  \n",
       "selectLines:                   false  \n",
       "selectedLines:                 Tuple{Int64,Int64}[]  \n",
       "minAugerEnergy:                0.0  \n",
       "maxAugerEnergy:                1.0e6  \n",
       "maxKappa:                      4  \n",
       "operator:                      Coulomb  \n"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "autoSettings = AutoIonization.Settings(defaultSettings, printBefore=true, maxKappa=4)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "\n",
    "and re-run the computations with these settings:\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      "... in performSCF ...\n",
      ">> include Configuration: 1s_1/2^1 2s_1/2^2 2p_1/2^2 2p_3/2^4 \n",
      "(Re-) Define a new standard subshell list.\n",
      "Start SCF process with hydrogenic orbitals.\n",
      ">> (Re-) Define a storage array for various B-spline matrices:\n",
      "Nuclear model = 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 and quadrupole moment Q = 0.0. \n",
      "Generate hydrogenic orbital for subshell 1s_1/2 \n",
      "  -----------------------------------------------------------------------------\n",
      "   Index    Subshell     Energies [a.u.]    Dirac-E  [a.u.]     Delta-E / |E|    \n",
      "  -----------------------------------------------------------------------------\n",
      "      1      1s_1/2      -5.00667217e+01    -5.00667420e+01    +4.04941639e-07    \n",
      "      2      2s_1/2      -1.25208571e+01    -1.25208597e+01    +2.03355175e-07    \n",
      "      3      3s_1/2      -5.56296916e+00    -5.56297036e+00    +2.14860674e-07    \n",
      "      4      4s_1/2      -3.12504890e+00    -3.12838807e+00    +1.06851709e-03    \n",
      "      5      5s_1/2      -1.81984280e+00    -2.00181447e+00    +9.99930684e-02    \n",
      "      6      6s_1/2      -3.34959784e-01    -1.38996969e+00    +3.14966141e+00    \n",
      "      7      7s_1/2      +1.64759091e+00    -1.02110261e+00    +1.61975495e+00    \n",
      "      8      8s_1/2      +4.09502926e+00    -7.81722173e-01    +1.19089538e+00    \n",
      "      9      9s_1/2      +6.98078205e+00    -6.17619366e-01    +1.08847424e+00    \n",
      "     10     10s_1/2      +1.02893528e+01    -5.00246729e-01    +1.04861790e+00    \n",
      "     11     11s_1/2      +1.40107205e+01    -4.13409871e-01    +1.02950668e+00    \n",
      "     12     12s_1/2      +1.81378757e+01    -3.47366925e-01    +1.01915147e+00    \n",
      "     13     13s_1/2      +2.26656284e+01    -2.95972381e-01    +1.01305820e+00    \n",
      "     14     14s_1/2      +2.75899663e+01    -2.55194028e-01    +1.00924952e+00    \n",
      "     15     15s_1/2      +3.29076806e+01    -2.22297292e-01    +1.00675518e+00    \n",
      "     16     16s_1/2      +3.86161330e+01    -1.95374558e-01    +1.00505940e+00    \n",
      "     17     17s_1/2      +4.47131027e+01    -1.73062268e-01    +1.00387050e+00    \n",
      "     18     18s_1/2      +5.11966820e+01    -1.54364810e-01    +1.00301513e+00    \n",
      "     19     19s_1/2      +5.80652016e+01    -1.38541501e-01    +1.00238596e+00    \n",
      "     20     20s_1/2      +6.53171769e+01    -1.25032084e-01    +1.00191423e+00    \n",
      "     21     21s_1/2      +7.29512668e+01    -1.13406452e-01    +1.00155455e+00    \n",
      "     22     22s_1/2      +8.09662428e+01    -1.03329976e-01    +1.00127621e+00    \n",
      "     23     23s_1/2      +8.93609648e+01    -9.45391610e-02    +1.00105795e+00    \n",
      "     24     24s_1/2      +9.81343624e+01    -8.68242428e-02    +1.00088475e+00    \n",
      "     25     25s_1/2      +1.07285419e+02    -8.00165545e-02    +1.00074583e+00    \n",
      "     26     26s_1/2      +1.16813162e+02    -7.39792313e-02    +1.00063331e+00    \n",
      "     27     27s_1/2      +1.26716648e+02    -6.86002770e-02    +1.00054137e+00    \n",
      "     28     28s_1/2      +1.36994962e+02    -6.37873322e-02    +1.00046562e+00    \n",
      "     29     29s_1/2      +1.47647204e+02    -5.94636828e-02    +1.00040274e+00    \n",
      "     30     30s_1/2      +1.58672488e+02    -5.55651848e-02    +1.00035019e+00    \n",
      "     31     31s_1/2      +1.70069935e+02    -5.20378706e-02    +1.00030598e+00    \n",
      "     32     32s_1/2      +1.81838672e+02    -4.88360719e-02    +1.00026857e+00    \n",
      "     33     33s_1/2      +1.93977827e+02    -4.59209336e-02    +1.00023673e+00    \n",
      "     34     34s_1/2      +2.06486526e+02    -4.32592298e-02    +1.00020950e+00    \n",
      "     35     35s_1/2      +2.19363893e+02    -4.08224125e-02    +1.00018609e+00    \n",
      "     36     36s_1/2      +2.32609045e+02    -3.85858430e-02    +1.00016588e+00    \n",
      "     37     37s_1/2      +2.46221096e+02    -3.65281670e-02    +1.00014836e+00    \n",
      "     38     38s_1/2      +2.60199150e+02    -3.46308023e-02    +1.00013309e+00    \n",
      "      :       :    \n",
      "    115    115s_1/2      +8.45031707e+07    -3.78089250e-03    +1.00000000e+00    \n",
      "    116    116s_1/2      +1.28234366e+08    -3.71598421e-03    +1.00000000e+00    \n",
      "    117    117s_1/2      +2.02549706e+08    -3.65273316e-03    +1.00000000e+00    \n",
      "    118    118s_1/2      +3.44971609e+08    -3.59108339e-03    +1.00000000e+00    \n",
      "    119    119s_1/2      +6.89822385e+08    -3.53098132e-03    +1.00000000e+00    \n",
      "    120    120s_1/2      +2.35262342e+09    -3.47237555e-03    +1.00000000e+00    \n",
      "  -----------------------------------------------------------------------------\n",
      ">> Use hydrogenic orbital from this symmetry block also for 1s_1/2.\n",
      ">> Use hydrogenic orbital from this symmetry block also for 2s_1/2.\n",
      "Generate hydrogenic orbital for subshell 2p_1/2 \n",
      "  -----------------------------------------------------------------------------\n",
      "   Index    Subshell     Energies [a.u.]    Dirac-E  [a.u.]     Delta-E / |E|    \n",
      "  -----------------------------------------------------------------------------\n",
      "      1      2p_1/2      -1.25208597e+01    -1.25208597e+01    +2.02450059e-10    \n",
      "      2      3p_1/2      -5.56297011e+00    -5.56297036e+00    +4.51912684e-08    \n",
      "      3      4p_1/2      -3.12595131e+00    -3.12838807e+00    +7.79524568e-04    \n",
      "      4      5p_1/2      -1.84678460e+00    -2.00181447e+00    +8.39458350e-02    \n",
      "      5      6p_1/2      -4.31078519e-01    -1.38996969e+00    +2.22440026e+00    \n",
      "      6      7p_1/2      +1.46532766e+00    -1.02110261e+00    +1.69684252e+00    \n",
      "      7      8p_1/2      +3.81440201e+00    -7.81722173e-01    +1.20493964e+00    \n",
      "      8      9p_1/2      +6.59081262e+00    -6.17619366e-01    +1.09370914e+00    \n",
      "      9     10p_1/2      +9.78028773e+00    -5.00246729e-01    +1.05114847e+00    \n",
      "     10     11p_1/2      +1.33739737e+01    -4.13409871e-01    +1.03091152e+00    \n",
      "     11     12p_1/2      +1.73659376e+01    -3.47366925e-01    +1.02000277e+00    \n",
      "     12     13p_1/2      +2.17519629e+01    -2.95972381e-01    +1.01360670e+00    \n",
      "     13     14p_1/2      +2.65289058e+01    -2.55194028e-01    +1.00961947e+00    \n",
      "     14     15p_1/2      +3.16943247e+01    -2.22297292e-01    +1.00701379e+00    \n",
      "     15     16p_1/2      +3.72462536e+01    -1.95374558e-01    +1.00524548e+00    \n",
      "     16     17p_1/2      +4.31830575e+01    -1.73062268e-01    +1.00400764e+00    \n",
      "     17     18p_1/2      +4.95033371e+01    -1.54364810e-01    +1.00311827e+00    \n",
      "     18     19p_1/2      +5.62058639e+01    -1.38541501e-01    +1.00246489e+00    \n",
      "     19     20p_1/2      +6.32895339e+01    -1.25032084e-01    +1.00197556e+00    \n",
      "     20     21p_1/2      +7.07533354e+01    -1.13406452e-01    +1.00160284e+00    \n",
      "     21     22p_1/2      +7.85963249e+01    -1.03329976e-01    +1.00131469e+00    \n",
      "     22     23p_1/2      +8.68176091e+01    -9.45391610e-02    +1.00108894e+00    \n",
      "     23     24p_1/2      +9.54163316e+01    -8.68242428e-02    +1.00090995e+00    \n",
      "     24     25p_1/2      +1.04391663e+02    -8.00165545e-02    +1.00076650e+00    \n",
      "     25     26p_1/2      +1.13742790e+02    -7.39792313e-02    +1.00065041e+00    \n",
      "     26     27p_1/2      +1.23468915e+02    -6.86002770e-02    +1.00055561e+00    \n",
      "     27     28p_1/2      +1.33569246e+02    -6.37873322e-02    +1.00047756e+00    \n",
      "     28     29p_1/2      +1.44042991e+02    -5.94636828e-02    +1.00041282e+00    \n",
      "     29     30p_1/2      +1.54889362e+02    -5.55651848e-02    +1.00035874e+00    \n",
      "     30     31p_1/2      +1.66107567e+02    -5.20378706e-02    +1.00031328e+00    \n",
      "     31     32p_1/2      +1.77696807e+02    -4.88360719e-02    +1.00027483e+00    \n",
      "     32     33p_1/2      +1.89656278e+02    -4.59209336e-02    +1.00024213e+00    \n",
      "     33     34p_1/2      +2.01985167e+02    -4.32592298e-02    +1.00021417e+00    \n",
      "     34     35p_1/2      +2.14682653e+02    -4.08224125e-02    +1.00019015e+00    \n",
      "     35     36p_1/2      +2.27747904e+02    -3.85858430e-02    +1.00016942e+00    \n",
      "     36     37p_1/2      +2.41180076e+02    -3.65281670e-02    +1.00015146e+00    \n",
      "     37     38p_1/2      +2.54978314e+02    -3.46308023e-02    +1.00013582e+00    \n",
      "     38     39p_1/2      +2.69141753e+02    -3.28775185e-02    +1.00012216e+00    \n",
      "      :       :    \n",
      "    114    115p_1/2      +7.02969794e+07    -3.78089250e-03    +1.00000000e+00    \n",
      "    115    116p_1/2      +1.05447514e+08    -3.71598421e-03    +1.00000000e+00    \n",
      "    116    117p_1/2      +1.63158045e+08    -3.65273316e-03    +1.00000000e+00    \n",
      "    117    118p_1/2      +2.66991502e+08    -3.59108339e-03    +1.00000000e+00    \n",
      "    118    119p_1/2      +4.88013233e+08    -3.53098132e-03    +1.00000000e+00    \n",
      "    119    120p_1/2      +1.16225386e+09    -3.47237555e-03    +1.00000000e+00    \n",
      "  -----------------------------------------------------------------------------\n",
      ">> Use hydrogenic orbital from this symmetry block also for 2p_1/2.\n",
      "Generate hydrogenic orbital for subshell 2p_3/2 \n",
      "  -----------------------------------------------------------------------------\n",
      "   Index    Subshell     Energies [a.u.]    Dirac-E  [a.u.]     Delta-E / |E|    \n",
      "  -----------------------------------------------------------------------------\n",
      "      1      2p_3/2      -1.25041630e+01    -1.25041630e+01    -6.87434315e-13    \n",
      "      2      3p_3/2      -5.55802240e+00    -5.55802266e+00    +4.59315558e-08    \n",
      "      3      4p_3/2      -3.12384421e+00    -3.12630099e+00    +7.86461503e-04    \n",
      "      4      5p_3/2      -1.84517374e+00    -2.00074602e+00    +8.43130799e-02    \n",
      "      5      6p_3/2      -4.28870334e-01    -1.38935143e+00    +2.23956059e+00    \n",
      "      6      7p_3/2      +1.46817028e+00    -1.02071331e+00    +1.69522815e+00    \n",
      "      7      8p_3/2      +3.81784550e+00    -7.81461386e-01    +1.20468649e+00    \n",
      "      8      9p_3/2      +6.59484753e+00    -6.17436217e-01    +1.09362403e+00    \n",
      "      9     10p_3/2      +9.78491771e+00    -5.00113220e-01    +1.05111062e+00    \n",
      "     10     11p_3/2      +1.33792102e+01    -4.13309568e-01    +1.03089193e+00    \n",
      "     11     12p_3/2      +1.73717968e+01    -3.47289668e-01    +1.01999158e+00    \n",
      "     12     13p_3/2      +2.17584645e+01    -2.95911619e-01    +1.01359984e+00    \n",
      "     13     14p_3/2      +2.65360717e+01    -2.55145380e-01    +1.00961504e+00    \n",
      "     14     15p_3/2      +3.17021786e+01    -2.22257740e-01    +1.00701080e+00    \n",
      "     15     16p_3/2      +3.72548201e+01    -1.95341969e-01    +1.00524340e+00    \n",
      "     16     17p_3/2      +4.31923622e+01    -1.73035098e-01    +1.00400615e+00    \n",
      "     17     18p_3/2      +4.95134062e+01    -1.54341922e-01    +1.00311717e+00    \n",
      "     18     19p_3/2      +5.62167239e+01    -1.38522040e-01    +1.00246407e+00    \n",
      "     19     20p_3/2      +6.33012117e+01    -1.25015400e-01    +1.00197493e+00    \n",
      "     20     21p_3/2      +7.07658581e+01    -1.13392039e-01    +1.00160236e+00    \n",
      "     21     22p_3/2      +7.86097197e+01    -1.03317440e-01    +1.00131431e+00    \n",
      "     22     23p_3/2      +8.68319032e+01    -9.45281910e-02    +1.00108863e+00    \n",
      "     23     24p_3/2      +9.54315525e+01    -8.68145878e-02    +1.00090971e+00    \n",
      "     24     25p_3/2      +1.04407837e+02    -8.00080124e-02    +1.00076630e+00    \n",
      "     25     26p_3/2      +1.13759946e+02    -7.39716375e-02    +1.00065024e+00    \n",
      "     26     27p_3/2      +1.23487080e+02    -6.85934962e-02    +1.00055547e+00    \n",
      "     27     28p_3/2      +1.33588446e+02    -6.37812522e-02    +1.00047745e+00    \n",
      "     28     29p_3/2      +1.44063254e+02    -5.94582105e-02    +1.00041272e+00    \n",
      "     29     30p_3/2      +1.54910715e+02    -5.55602416e-02    +1.00035866e+00    \n",
      "     30     31p_3/2      +1.66130036e+02    -5.20333906e-02    +1.00031321e+00    \n",
      "     31     32p_3/2      +1.77720419e+02    -4.88319989e-02    +1.00027477e+00    \n",
      "     32     33p_3/2      +1.89681059e+02    -4.59172198e-02    +1.00024208e+00    \n",
      "     33     34p_3/2      +2.02011145e+02    -4.32558342e-02    +1.00021413e+00    \n",
      "     34     35p_3/2      +2.14709853e+02    -4.08192997e-02    +1.00019011e+00    \n",
      "     35     36p_3/2      +2.27776352e+02    -3.85829825e-02    +1.00016939e+00    \n",
      "     36     37p_3/2      +2.41209798e+02    -3.65255322e-02    +1.00015143e+00    \n",
      "     37     38p_3/2      +2.55009337e+02    -3.46283701e-02    +1.00013579e+00    \n",
      "     38     39p_3/2      +2.69174101e+02    -3.28752686e-02    +1.00012213e+00    \n",
      "      :       :    \n",
      "    115    116p_3/2      +1.00174076e+08    -3.71589872e-03    +1.00000000e+00    \n",
      "    116    117p_3/2      +1.53846199e+08    -3.65264984e-03    +1.00000000e+00    \n",
      "    117    118p_3/2      +2.48315874e+08    -3.59100218e-03    +1.00000000e+00    \n",
      "    118    119p_3/2      +4.40952859e+08    -3.53090213e-03    +1.00000000e+00    \n",
      "    119    120p_3/2      +9.65464441e+08    -3.47229833e-03    +1.00000000e+00    \n",
      "    120    121p_3/2      +3.73455551e+09    -3.41514152e-03    +1.00000000e+00    \n",
      "  -----------------------------------------------------------------------------\n",
      ">> Use hydrogenic orbital from this symmetry block also for 2p_3/2.\n",
      "(Re-) Define the standard grid with 800 grid points.\n",
      ">>  for various B-spline matrices:\n",
      "\n",
      "Iteration 1 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -2.8513164e+01;   self-cons'cy = 2.7429e-01  [1.0000e+02 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -8.3445847e-01;   self-cons'cy = 8.7504e-01  [1.0000e+02 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -5.3914914e-01;   self-cons'cy = 9.1744e-01  [1.0000e+02 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.3010571e+00;   self-cons'cy = 8.1151e-01  [1.0000e+02 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 2 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.6253718e+01;   self-cons'cy = 1.1951e-01  [1.4333e+00 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -3.1573676e+00;   self-cons'cy = 5.8192e-01  [1.4333e+00 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.8727721e+00;   self-cons'cy = 5.5293e-01  [6.2997e+00 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2005895e+00;   self-cons'cy = 4.0161e-02  [1.8367e+00 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 3 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3430483e+01;   self-cons'cy = 4.0515e-02  [3.8532e-01 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -1.9562169e+00;   self-cons'cy = 2.3489e-01  [3.8532e-01 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.2731481e+00;   self-cons'cy = 1.9060e-01  [1.1324e+00 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.3923753e+00;   self-cons'cy = 7.3964e-02  [4.8882e+00 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 4 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3870375e+01;   self-cons'cy = 6.5362e-03  [5.2016e-02 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1045202e+00;   self-cons'cy = 3.6521e-02  [5.2016e-02 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.2615582e+00;   self-cons'cy = 4.5724e-03  [2.1945e-01 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2577374e+00;   self-cons'cy = 5.0805e-02  [4.4992e+01 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 5 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3986098e+01;   self-cons'cy = 1.7054e-03  [2.2480e-02 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1484733e+00;   self-cons'cy = 1.0335e-02  [2.2480e-02 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.3305244e+00;   self-cons'cy = 2.6606e-02  [1.3748e+00 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.3047461e+00;   self-cons'cy = 1.8345e-02  [6.2575e-01 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 6 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3855906e+01;   self-cons'cy = 1.9190e-03  [2.2557e-02 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.0993776e+00;   self-cons'cy = 1.1558e-02  [2.2557e-02 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.2915969e+00;   self-cons'cy = 1.4846e-02  [1.8986e+00 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2964395e+00;   self-cons'cy = 3.1934e-03  [2.6111e-01 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 7 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3913180e+01;   self-cons'cy = 8.4514e-04  [9.4967e-03 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1207326e+00;   self-cons'cy = 5.0603e-03  [9.4967e-03 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.3035367e+00;   self-cons'cy = 4.6009e-03  [2.5562e-01 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2941223e+00;   self-cons'cy = 8.9447e-04  [3.2803e-02 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 8 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3899379e+01;   self-cons'cy = 2.0353e-04  [2.1131e-03 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1156120e+00;   self-cons'cy = 1.2087e-03  [2.1131e-03 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.3023080e+00;   self-cons'cy = 4.7150e-04  [3.5963e-02 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2966343e+00;   self-cons'cy = 9.6960e-04  [4.7186e-02 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 9 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3898906e+01;   self-cons'cy = 6.9638e-06  [1.7581e-04 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1154101e+00;   self-cons'cy = 4.7730e-05  [1.7581e-04 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.3012607e+00;   self-cons'cy = 4.0229e-04  [2.6398e-02 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2955359e+00;   self-cons'cy = 4.2373e-04  [2.2755e-02 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 10 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3901185e+01;   self-cons'cy = 3.3607e-05  [4.0727e-04 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1162695e+00;   self-cons'cy = 2.0309e-04  [4.0727e-04 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.3020369e+00;   self-cons'cy = 2.9818e-04  [1.9818e-02 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2957971e+00;   self-cons'cy = 1.0079e-04  [5.8432e-03 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 11 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3899952e+01;   self-cons'cy = 1.8179e-05  [2.0707e-04 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1158080e+00;   self-cons'cy = 1.0905e-04  [2.0707e-04 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.3017460e+00;   self-cons'cy = 1.1171e-04  [7.5957e-03 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2958078e+00;   self-cons'cy = 4.1153e-06  [8.2710e-05 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 12 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3900325e+01;   self-cons'cy = 5.4882e-06  [5.8965e-05 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1159464e+00;   self-cons'cy = 3.2703e-05  [5.8965e-05 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.3017991e+00;   self-cons'cy = 2.0379e-05  [1.4070e-03 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2957636e+00;   self-cons'cy = 1.7027e-05  [8.0834e-04 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 13 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3900291e+01;   self-cons'cy = 4.8751e-07  [3.5240e-06 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1159345e+00;   self-cons'cy = 2.8002e-06  [3.5240e-06 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.3018111e+00;   self-cons'cy = 4.6252e-06  [2.9593e-04 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2957873e+00;   self-cons'cy = 9.1237e-06  [4.7341e-04 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 14 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3900256e+01;   self-cons'cy = 5.2061e-07  [6.5723e-06 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1159212e+00;   self-cons'cy = 3.1622e-06  [6.5723e-06 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.3017965e+00;   self-cons'cy = 5.6082e-06  [3.7417e-04 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2957802e+00;   self-cons'cy = 2.7312e-06  [1.5275e-04 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 15 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3900281e+01;   self-cons'cy = 3.6826e-07  [4.2660e-06 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1159305e+00;   self-cons'cy = 2.2134e-06  [4.2660e-06 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.3018031e+00;   self-cons'cy = 2.5291e-06  [1.7055e-04 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2957808e+00;   self-cons'cy = 2.3134e-07  [1.8278e-05 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 16 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3900272e+01;   self-cons'cy = 1.3450e-07  [1.4793e-06 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1159271e+00;   self-cons'cy = 8.0357e-07  [1.4793e-06 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.3018015e+00;   self-cons'cy = 6.2778e-07  [4.2935e-05 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2957815e+00;   self-cons'cy = 2.6551e-07  [1.1797e-05 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 17 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3900274e+01;   self-cons'cy = 2.3192e-08  [2.2363e-07 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1159277e+00;   self-cons'cy = 1.3664e-07  [2.2363e-07 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.3018015e+00;   self-cons'cy = 9.7189e-09  [3.1583e-07 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2957810e+00;   self-cons'cy = 1.8530e-07  [9.3990e-06 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 18 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3900274e+01;   self-cons'cy = 6.3380e-09  [8.7662e-08 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1159279e+00;   self-cons'cy = 3.8964e-08  [8.7662e-08 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.3018017e+00;   self-cons'cy = 9.6956e-08  [6.4305e-06 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2957812e+00;   self-cons'cy = 6.7160e-08  [3.6492e-06 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 19 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3900274e+01;   self-cons'cy = 6.9959e-09  [8.2627e-08 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1159277e+00;   self-cons'cy = 4.2145e-08  [8.2627e-08 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.3018016e+00;   self-cons'cy = 5.3954e-08  [3.6269e-06 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2957812e+00;   self-cons'cy = 1.1368e-08  [7.1536e-07 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 20 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3900274e+01;   self-cons'cy = 3.0722e-09  [3.4427e-08 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1159278e+00;   self-cons'cy = 1.8393e-08  [3.4427e-08 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.3018016e+00;   self-cons'cy = 1.6689e-08  [1.1358e-06 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2957812e+00;   self-cons'cy = 3.2832e-09  [1.2234e-07 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 21 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3900274e+01;   self-cons'cy = 7.3589e-10  [7.6393e-09 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.1159277e+00;   self-cons'cy = 4.3665e-09  [7.6393e-09 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.3018016e+00;   self-cons'cy = 1.6813e-09  [1.2066e-07 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.2957812e+00;   self-cons'cy = 3.5295e-09  [1.7416e-07 for sym-block kappa = -2]\n",
      "Compute CI matrix of dimension 1 x 1 for the symmetry 1/2^+ ...  reset GBL_Storage_XL_Breit storage ...\n",
      ">> performCI() ...   0.191023 seconds (75.03 k allocations: 1.400 MiB)\n",
      "   ... done.\n",
      "\n",
      "  Eigenenergies:\n",
      "\n",
      "  Level  J Parity          Hartrees                    eV                   [eV]\n",
      "\n",
      "     1    1/2 +     -9.671604861741319e+01    -2.631777733257517e+03    -2.631777733257517e+03 \n",
      "\n",
      "  Energy of each level relative to immediately lower level:\n",
      "\n",
      "  Level  J Parity          Hartrees                    eV                   [eV]\n",
      "\n",
      "\n",
      "  Energy of each level relative to lowest level:\n",
      "\n",
      "  Level  J Parity          Hartrees                    eV                   [eV]\n",
      "\n",
      "\n",
      "... in performSCF ...\n",
      ">> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^0 2p_3/2^4 \n",
      ">> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^1 2p_3/2^3 \n",
      ">> include Configuration: 1s_1/2^2 2s_1/2^2 2p_1/2^2 2p_3/2^2 \n",
      ">> include Configuration: 1s_1/2^2 2s_1/2^1 2p_1/2^1 2p_3/2^4 \n",
      ">> include Configuration: 1s_1/2^2 2s_1/2^1 2p_1/2^2 2p_3/2^3 \n",
      ">> include Configuration: 1s_1/2^2 2p_1/2^2 2p_3/2^4 \n",
      "(Re-) Define a new standard subshell list.\n",
      "Start SCF process with hydrogenic orbitals.\n",
      ">> (Re-) Define a storage array for various B-spline matrices:\n",
      "Nuclear model = 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 and quadrupole moment Q = 0.0. \n",
      "Generate hydrogenic orbital for subshell 1s_1/2 \n",
      "  -----------------------------------------------------------------------------\n",
      "   Index    Subshell     Energies [a.u.]    Dirac-E  [a.u.]     Delta-E / |E|    \n",
      "  -----------------------------------------------------------------------------\n",
      "      1      1s_1/2      -5.00667217e+01    -5.00667420e+01    +4.04941639e-07    \n",
      "      2      2s_1/2      -1.25208571e+01    -1.25208597e+01    +2.03355175e-07    \n",
      "      3      3s_1/2      -5.56296916e+00    -5.56297036e+00    +2.14860674e-07    \n",
      "      4      4s_1/2      -3.12504890e+00    -3.12838807e+00    +1.06851709e-03    \n",
      "      5      5s_1/2      -1.81984280e+00    -2.00181447e+00    +9.99930684e-02    \n",
      "      6      6s_1/2      -3.34959784e-01    -1.38996969e+00    +3.14966141e+00    \n",
      "      7      7s_1/2      +1.64759091e+00    -1.02110261e+00    +1.61975495e+00    \n",
      "      8      8s_1/2      +4.09502926e+00    -7.81722173e-01    +1.19089538e+00    \n",
      "      9      9s_1/2      +6.98078205e+00    -6.17619366e-01    +1.08847424e+00    \n",
      "     10     10s_1/2      +1.02893528e+01    -5.00246729e-01    +1.04861790e+00    \n",
      "     11     11s_1/2      +1.40107205e+01    -4.13409871e-01    +1.02950668e+00    \n",
      "     12     12s_1/2      +1.81378757e+01    -3.47366925e-01    +1.01915147e+00    \n",
      "     13     13s_1/2      +2.26656284e+01    -2.95972381e-01    +1.01305820e+00    \n",
      "     14     14s_1/2      +2.75899663e+01    -2.55194028e-01    +1.00924952e+00    \n",
      "     15     15s_1/2      +3.29076806e+01    -2.22297292e-01    +1.00675518e+00    \n",
      "     16     16s_1/2      +3.86161330e+01    -1.95374558e-01    +1.00505940e+00    \n",
      "     17     17s_1/2      +4.47131027e+01    -1.73062268e-01    +1.00387050e+00    \n",
      "     18     18s_1/2      +5.11966820e+01    -1.54364810e-01    +1.00301513e+00    \n",
      "     19     19s_1/2      +5.80652016e+01    -1.38541501e-01    +1.00238596e+00    \n",
      "     20     20s_1/2      +6.53171769e+01    -1.25032084e-01    +1.00191423e+00    \n",
      "     21     21s_1/2      +7.29512668e+01    -1.13406452e-01    +1.00155455e+00    \n",
      "     22     22s_1/2      +8.09662428e+01    -1.03329976e-01    +1.00127621e+00    \n",
      "     23     23s_1/2      +8.93609648e+01    -9.45391610e-02    +1.00105795e+00    \n",
      "     24     24s_1/2      +9.81343624e+01    -8.68242428e-02    +1.00088475e+00    \n",
      "     25     25s_1/2      +1.07285419e+02    -8.00165545e-02    +1.00074583e+00    \n",
      "     26     26s_1/2      +1.16813162e+02    -7.39792313e-02    +1.00063331e+00    \n",
      "     27     27s_1/2      +1.26716648e+02    -6.86002770e-02    +1.00054137e+00    \n",
      "     28     28s_1/2      +1.36994962e+02    -6.37873322e-02    +1.00046562e+00    \n",
      "     29     29s_1/2      +1.47647204e+02    -5.94636828e-02    +1.00040274e+00    \n",
      "     30     30s_1/2      +1.58672488e+02    -5.55651848e-02    +1.00035019e+00    \n",
      "     31     31s_1/2      +1.70069935e+02    -5.20378706e-02    +1.00030598e+00    \n",
      "     32     32s_1/2      +1.81838672e+02    -4.88360719e-02    +1.00026857e+00    \n",
      "     33     33s_1/2      +1.93977827e+02    -4.59209336e-02    +1.00023673e+00    \n",
      "     34     34s_1/2      +2.06486526e+02    -4.32592298e-02    +1.00020950e+00    \n",
      "     35     35s_1/2      +2.19363893e+02    -4.08224125e-02    +1.00018609e+00    \n",
      "     36     36s_1/2      +2.32609045e+02    -3.85858430e-02    +1.00016588e+00    \n",
      "     37     37s_1/2      +2.46221096e+02    -3.65281670e-02    +1.00014836e+00    \n",
      "     38     38s_1/2      +2.60199150e+02    -3.46308023e-02    +1.00013309e+00    \n",
      "      :       :    \n",
      "    115    115s_1/2      +8.45031707e+07    -3.78089250e-03    +1.00000000e+00    \n",
      "    116    116s_1/2      +1.28234366e+08    -3.71598421e-03    +1.00000000e+00    \n",
      "    117    117s_1/2      +2.02549706e+08    -3.65273316e-03    +1.00000000e+00    \n",
      "    118    118s_1/2      +3.44971609e+08    -3.59108339e-03    +1.00000000e+00    \n",
      "    119    119s_1/2      +6.89822385e+08    -3.53098132e-03    +1.00000000e+00    \n",
      "    120    120s_1/2      +2.35262342e+09    -3.47237555e-03    +1.00000000e+00    \n",
      "  -----------------------------------------------------------------------------\n",
      ">> Use hydrogenic orbital from this symmetry block also for 1s_1/2.\n",
      ">> Use hydrogenic orbital from this symmetry block also for 2s_1/2.\n",
      "Generate hydrogenic orbital for subshell 2p_1/2 \n",
      "  -----------------------------------------------------------------------------\n",
      "   Index    Subshell     Energies [a.u.]    Dirac-E  [a.u.]     Delta-E / |E|    \n",
      "  -----------------------------------------------------------------------------\n",
      "      1      2p_1/2      -1.25208597e+01    -1.25208597e+01    +2.02450059e-10    \n",
      "      2      3p_1/2      -5.56297011e+00    -5.56297036e+00    +4.51912684e-08    \n",
      "      3      4p_1/2      -3.12595131e+00    -3.12838807e+00    +7.79524568e-04    \n",
      "      4      5p_1/2      -1.84678460e+00    -2.00181447e+00    +8.39458350e-02    \n",
      "      5      6p_1/2      -4.31078519e-01    -1.38996969e+00    +2.22440026e+00    \n",
      "      6      7p_1/2      +1.46532766e+00    -1.02110261e+00    +1.69684252e+00    \n",
      "      7      8p_1/2      +3.81440201e+00    -7.81722173e-01    +1.20493964e+00    \n",
      "      8      9p_1/2      +6.59081262e+00    -6.17619366e-01    +1.09370914e+00    \n",
      "      9     10p_1/2      +9.78028773e+00    -5.00246729e-01    +1.05114847e+00    \n",
      "     10     11p_1/2      +1.33739737e+01    -4.13409871e-01    +1.03091152e+00    \n",
      "     11     12p_1/2      +1.73659376e+01    -3.47366925e-01    +1.02000277e+00    \n",
      "     12     13p_1/2      +2.17519629e+01    -2.95972381e-01    +1.01360670e+00    \n",
      "     13     14p_1/2      +2.65289058e+01    -2.55194028e-01    +1.00961947e+00    \n",
      "     14     15p_1/2      +3.16943247e+01    -2.22297292e-01    +1.00701379e+00    \n",
      "     15     16p_1/2      +3.72462536e+01    -1.95374558e-01    +1.00524548e+00    \n",
      "     16     17p_1/2      +4.31830575e+01    -1.73062268e-01    +1.00400764e+00    \n",
      "     17     18p_1/2      +4.95033371e+01    -1.54364810e-01    +1.00311827e+00    \n",
      "     18     19p_1/2      +5.62058639e+01    -1.38541501e-01    +1.00246489e+00    \n",
      "     19     20p_1/2      +6.32895339e+01    -1.25032084e-01    +1.00197556e+00    \n",
      "     20     21p_1/2      +7.07533354e+01    -1.13406452e-01    +1.00160284e+00    \n",
      "     21     22p_1/2      +7.85963249e+01    -1.03329976e-01    +1.00131469e+00    \n",
      "     22     23p_1/2      +8.68176091e+01    -9.45391610e-02    +1.00108894e+00    \n",
      "     23     24p_1/2      +9.54163316e+01    -8.68242428e-02    +1.00090995e+00    \n",
      "     24     25p_1/2      +1.04391663e+02    -8.00165545e-02    +1.00076650e+00    \n",
      "     25     26p_1/2      +1.13742790e+02    -7.39792313e-02    +1.00065041e+00    \n",
      "     26     27p_1/2      +1.23468915e+02    -6.86002770e-02    +1.00055561e+00    \n",
      "     27     28p_1/2      +1.33569246e+02    -6.37873322e-02    +1.00047756e+00    \n",
      "     28     29p_1/2      +1.44042991e+02    -5.94636828e-02    +1.00041282e+00    \n",
      "     29     30p_1/2      +1.54889362e+02    -5.55651848e-02    +1.00035874e+00    \n",
      "     30     31p_1/2      +1.66107567e+02    -5.20378706e-02    +1.00031328e+00    \n",
      "     31     32p_1/2      +1.77696807e+02    -4.88360719e-02    +1.00027483e+00    \n",
      "     32     33p_1/2      +1.89656278e+02    -4.59209336e-02    +1.00024213e+00    \n",
      "     33     34p_1/2      +2.01985167e+02    -4.32592298e-02    +1.00021417e+00    \n",
      "     34     35p_1/2      +2.14682653e+02    -4.08224125e-02    +1.00019015e+00    \n",
      "     35     36p_1/2      +2.27747904e+02    -3.85858430e-02    +1.00016942e+00    \n",
      "     36     37p_1/2      +2.41180076e+02    -3.65281670e-02    +1.00015146e+00    \n",
      "     37     38p_1/2      +2.54978314e+02    -3.46308023e-02    +1.00013582e+00    \n",
      "     38     39p_1/2      +2.69141753e+02    -3.28775185e-02    +1.00012216e+00    \n",
      "      :       :    \n",
      "    114    115p_1/2      +7.02969794e+07    -3.78089250e-03    +1.00000000e+00    \n",
      "    115    116p_1/2      +1.05447514e+08    -3.71598421e-03    +1.00000000e+00    \n",
      "    116    117p_1/2      +1.63158045e+08    -3.65273316e-03    +1.00000000e+00    \n",
      "    117    118p_1/2      +2.66991502e+08    -3.59108339e-03    +1.00000000e+00    \n",
      "    118    119p_1/2      +4.88013233e+08    -3.53098132e-03    +1.00000000e+00    \n",
      "    119    120p_1/2      +1.16225386e+09    -3.47237555e-03    +1.00000000e+00    \n",
      "  -----------------------------------------------------------------------------\n",
      ">> Use hydrogenic orbital from this symmetry block also for 2p_1/2.\n",
      "Generate hydrogenic orbital for subshell 2p_3/2 \n",
      "  -----------------------------------------------------------------------------\n",
      "   Index    Subshell     Energies [a.u.]    Dirac-E  [a.u.]     Delta-E / |E|    \n",
      "  -----------------------------------------------------------------------------\n",
      "      1      2p_3/2      -1.25041630e+01    -1.25041630e+01    -6.87434315e-13    \n",
      "      2      3p_3/2      -5.55802240e+00    -5.55802266e+00    +4.59315558e-08    \n",
      "      3      4p_3/2      -3.12384421e+00    -3.12630099e+00    +7.86461503e-04    \n",
      "      4      5p_3/2      -1.84517374e+00    -2.00074602e+00    +8.43130799e-02    \n",
      "      5      6p_3/2      -4.28870334e-01    -1.38935143e+00    +2.23956059e+00    \n",
      "      6      7p_3/2      +1.46817028e+00    -1.02071331e+00    +1.69522815e+00    \n",
      "      7      8p_3/2      +3.81784550e+00    -7.81461386e-01    +1.20468649e+00    \n",
      "      8      9p_3/2      +6.59484753e+00    -6.17436217e-01    +1.09362403e+00    \n",
      "      9     10p_3/2      +9.78491771e+00    -5.00113220e-01    +1.05111062e+00    \n",
      "     10     11p_3/2      +1.33792102e+01    -4.13309568e-01    +1.03089193e+00    \n",
      "     11     12p_3/2      +1.73717968e+01    -3.47289668e-01    +1.01999158e+00    \n",
      "     12     13p_3/2      +2.17584645e+01    -2.95911619e-01    +1.01359984e+00    \n",
      "     13     14p_3/2      +2.65360717e+01    -2.55145380e-01    +1.00961504e+00    \n",
      "     14     15p_3/2      +3.17021786e+01    -2.22257740e-01    +1.00701080e+00    \n",
      "     15     16p_3/2      +3.72548201e+01    -1.95341969e-01    +1.00524340e+00    \n",
      "     16     17p_3/2      +4.31923622e+01    -1.73035098e-01    +1.00400615e+00    \n",
      "     17     18p_3/2      +4.95134062e+01    -1.54341922e-01    +1.00311717e+00    \n",
      "     18     19p_3/2      +5.62167239e+01    -1.38522040e-01    +1.00246407e+00    \n",
      "     19     20p_3/2      +6.33012117e+01    -1.25015400e-01    +1.00197493e+00    \n",
      "     20     21p_3/2      +7.07658581e+01    -1.13392039e-01    +1.00160236e+00    \n",
      "     21     22p_3/2      +7.86097197e+01    -1.03317440e-01    +1.00131431e+00    \n",
      "     22     23p_3/2      +8.68319032e+01    -9.45281910e-02    +1.00108863e+00    \n",
      "     23     24p_3/2      +9.54315525e+01    -8.68145878e-02    +1.00090971e+00    \n",
      "     24     25p_3/2      +1.04407837e+02    -8.00080124e-02    +1.00076630e+00    \n",
      "     25     26p_3/2      +1.13759946e+02    -7.39716375e-02    +1.00065024e+00    \n",
      "     26     27p_3/2      +1.23487080e+02    -6.85934962e-02    +1.00055547e+00    \n",
      "     27     28p_3/2      +1.33588446e+02    -6.37812522e-02    +1.00047745e+00    \n",
      "     28     29p_3/2      +1.44063254e+02    -5.94582105e-02    +1.00041272e+00    \n",
      "     29     30p_3/2      +1.54910715e+02    -5.55602416e-02    +1.00035866e+00    \n",
      "     30     31p_3/2      +1.66130036e+02    -5.20333906e-02    +1.00031321e+00    \n",
      "     31     32p_3/2      +1.77720419e+02    -4.88319989e-02    +1.00027477e+00    \n",
      "     32     33p_3/2      +1.89681059e+02    -4.59172198e-02    +1.00024208e+00    \n",
      "     33     34p_3/2      +2.02011145e+02    -4.32558342e-02    +1.00021413e+00    \n",
      "     34     35p_3/2      +2.14709853e+02    -4.08192997e-02    +1.00019011e+00    \n",
      "     35     36p_3/2      +2.27776352e+02    -3.85829825e-02    +1.00016939e+00    \n",
      "     36     37p_3/2      +2.41209798e+02    -3.65255322e-02    +1.00015143e+00    \n",
      "     37     38p_3/2      +2.55009337e+02    -3.46283701e-02    +1.00013579e+00    \n",
      "     38     39p_3/2      +2.69174101e+02    -3.28752686e-02    +1.00012213e+00    \n",
      "      :       :    \n",
      "    115    116p_3/2      +1.00174076e+08    -3.71589872e-03    +1.00000000e+00    \n",
      "    116    117p_3/2      +1.53846199e+08    -3.65264984e-03    +1.00000000e+00    \n",
      "    117    118p_3/2      +2.48315874e+08    -3.59100218e-03    +1.00000000e+00    \n",
      "    118    119p_3/2      +4.40952859e+08    -3.53090213e-03    +1.00000000e+00    \n",
      "    119    120p_3/2      +9.65464441e+08    -3.47229833e-03    +1.00000000e+00    \n",
      "    120    121p_3/2      +3.73455551e+09    -3.41514152e-03    +1.00000000e+00    \n",
      "  -----------------------------------------------------------------------------\n",
      ">> Use hydrogenic orbital from this symmetry block also for 2p_3/2.\n",
      "(Re-) Define the standard grid with 800 grid points.\n",
      ">>  for various B-spline matrices:\n",
      "\n",
      "Iteration 1 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -2.7585337e+01;   self-cons'cy = 2.8951e-01  [1.0000e+02 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -1.7205359e+00;   self-cons'cy = 7.5838e-01  [1.0000e+02 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.2308846e+00;   self-cons'cy = 8.2098e-01  [1.0000e+02 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.7268880e+00;   self-cons'cy = 7.5731e-01  [1.0000e+02 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 2 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.3536527e+01;   self-cons'cy = 9.7366e-02  [4.3929e-01 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -3.3326397e+00;   self-cons'cy = 3.1903e-01  [4.3929e-01 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -2.2927471e+00;   self-cons'cy = 3.0135e-01  [3.0135e-01 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.9804016e+00;   self-cons'cy = 6.8382e-02  [6.8382e-02 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 3 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.1783404e+01;   self-cons'cy = 2.6839e-02  [2.1364e-01 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.6803252e+00;   self-cons'cy = 1.0848e-01  [2.1364e-01 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.9012986e+00;   self-cons'cy = 9.3334e-02  [9.7607e-02 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.9585632e+00;   self-cons'cy = 5.5442e-03  [9.3769e-03 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 4 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.2153215e+01;   self-cons'cy = 5.7840e-03  [3.4819e-02 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.8034279e+00;   self-cons'cy = 2.2449e-02  [3.4819e-02 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.9551865e+00;   self-cons'cy = 1.3973e-02  [1.3973e-02 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.9399492e+00;   self-cons'cy = 4.7746e-03  [4.7746e-03 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 5 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.2100335e+01;   self-cons'cy = 8.2299e-04  [4.9233e-03 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.7860511e+00;   self-cons'cy = 3.1088e-03  [4.9233e-03 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.9532007e+00;   self-cons'cy = 5.0808e-04  [5.6784e-04 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.9486198e+00;   self-cons'cy = 2.2298e-03  [2.2298e-03 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 6 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.2099889e+01;   self-cons'cy = 6.9524e-06  [2.2268e-04 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.7855445e+00;   self-cons'cy = 9.0925e-05  [2.2268e-04 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.9506503e+00;   self-cons'cy = 6.5331e-04  [6.5331e-04 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.9461872e+00;   self-cons'cy = 6.2457e-04  [6.2457e-04 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 7 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.2103205e+01;   self-cons'cy = 5.1659e-05  [3.7743e-04 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.7867756e+00;   self-cons'cy = 2.2093e-04  [3.7743e-04 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.9518080e+00;   self-cons'cy = 2.9665e-04  [2.9665e-04 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.9466584e+00;   self-cons'cy = 1.2103e-04  [1.2103e-04 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 8 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.2101881e+01;   self-cons'cy = 2.0621e-05  [1.4066e-04 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.7863041e+00;   self-cons'cy = 8.4609e-05  [1.4066e-04 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.9514879e+00;   self-cons'cy = 8.1995e-05  [8.1995e-05 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.9466117e+00;   self-cons'cy = 1.1996e-05  [1.3455e-05 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 9 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.2102223e+01;   self-cons'cy = 5.3165e-06  [3.4759e-05 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.7864227e+00;   self-cons'cy = 2.1279e-05  [3.4759e-05 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.9515492e+00;   self-cons'cy = 1.5695e-05  [1.5695e-05 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.9466025e+00;   self-cons'cy = 2.3596e-06  [2.3596e-06 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 10 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.2102163e+01;   self-cons'cy = 9.3399e-07  [5.7590e-06 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.7864025e+00;   self-cons'cy = 3.6145e-06  [5.7590e-06 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.9515434e+00;   self-cons'cy = 1.4943e-06  [1.4943e-06 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.9466091e+00;   self-cons'cy = 1.6823e-06  [1.6823e-06 for sym-block kappa = -2]\n",
      "\n",
      "Iteration 11 for symmetries ... \n",
      "  1s_1/2::  en [a.u.] = -3.2102167e+01;   self-cons'cy = 6.2608e-08  [2.6749e-07 for sym-block kappa = -1]\n",
      "  2s_1/2::  en [a.u.] = -2.7864036e+00;   self-cons'cy = 2.0011e-07  [2.6749e-07 for sym-block kappa = -1]\n",
      "  2p_1/2::  en [a.u.] = -1.9515421e+00;   self-cons'cy = 3.3052e-07  [3.3052e-07 for sym-block kappa = 1]\n",
      "  2p_3/2::  en [a.u.] = -1.9466069e+00;   self-cons'cy = 5.4541e-07  [5.4541e-07 for sym-block kappa = -2]\n",
      "Compute CI matrix of dimension 1 x 1 for the symmetry 1^+ ...  reset GBL_Storage_XL_Breit storage ...\n",
      ">> performCI() ...   0.189368 seconds (75.26 k allocations: 1.400 MiB)\n",
      "   ... done.\n",
      "Compute CI matrix of dimension 2 x 2 for the symmetry 1^- ...  reset GBL_Storage_XL_Breit storage ...\n",
      ">> performCI() ...   0.208191 seconds (150.39 k allocations: 2.626 MiB)\n",
      "   ... done.\n",
      "Compute CI matrix of dimension 1 x 1 for the symmetry 2^- ...  reset GBL_Storage_XL_Breit storage ...\n",
      ">> performCI() ...   0.229568 seconds (75.26 k allocations: 1.400 MiB)\n",
      "   ... done.\n",
      "Compute CI matrix of dimension 3 x 3 for the symmetry 0^+ ...  reset GBL_Storage_XL_Breit storage ...\n",
      ">> performCI() ...   0.371281 seconds (184.39 k allocations: 3.255 MiB)\n",
      "   ... done.\n",
      "Compute CI matrix of dimension 1 x 1 for the symmetry 0^- ...  reset GBL_Storage_XL_Breit storage ...\n",
      ">> performCI() ...   0.196320 seconds (75.18 k allocations: 1.381 MiB, 1.24% gc time)\n",
      "   ... done.\n",
      "Compute CI matrix of dimension 2 x 2 for the symmetry 2^+ ...  reset GBL_Storage_XL_Breit storage ...\n",
      ">> performCI() ...   0.335567 seconds (150.54 k allocations: 2.648 MiB)\n",
      "   ... done.\n",
      "\n",
      "  Eigenenergies:\n",
      "\n",
      "  Level  J Parity          Hartrees                    eV                   [eV]\n",
      "\n",
      "     1    2 +     -1.265076285195222e+02    -3.442447914119481e+03    -3.442447914119481e+03 \n",
      "     2    1 +     -1.265046347488494e+02    -3.442366449470048e+03    -3.442366449470048e+03 \n",
      "     3    0 +     -1.265032273165359e+02    -3.442328151286067e+03    -3.442328151286067e+03 \n",
      "     4    2 +     -1.263828418423979e+02    -3.439052295678097e+03    -3.439052295678097e+03 \n",
      "     5    0 +     -1.262689906420462e+02    -3.435954246716486e+03    -3.435954246716486e+03 \n",
      "     6    2 -     -1.255315572016828e+02    -3.415887660706702e+03    -3.415887660706702e+03 \n",
      "     7    1 -     -1.255287113991575e+02    -3.415810222475649e+03    -3.415810222475649e+03 \n",
      "     8    0 -     -1.255272744197300e+02    -3.415771120273745e+03    -3.415771120273745e+03 \n",
      "     9    1 -     -1.250876543960959e+02    -3.403808450108516e+03    -3.403808450108516e+03 \n",
      "    10    0 +     -1.241312355250464e+02    -3.377782967011576e+03    -3.377782967011576e+03 \n",
      "\n",
      "  Energy of each level relative to immediately lower level:\n",
      "\n",
      "  Level  J Parity          Hartrees                    eV                   [eV]\n",
      "\n",
      "     2    1 +     2.993770672802043e-03    8.146464943297151e-02    8.146464943297151e-02 \n",
      "     3    0 +     1.407432313541790e-03    3.829818398080732e-02    3.829818398080732e-02 \n",
      "     4    2 +     1.203854741380042e-01    3.275855607969958e+00    3.275855607969958e+00 \n",
      "     5    0 +     1.138512003517178e-01    3.098048961610953e+00    3.098048961610953e+00 \n",
      "     6    2 -     7.374334403633611e-01    2.006658600978407e+01    2.006658600978407e+01 \n",
      "     7    1 -     2.845802525328622e-03    7.743823105340797e-02    7.743823105340797e-02 \n",
      "     8    0 -     1.436979427481333e-03    3.910220190399315e-02    3.910220190399315e-02 \n",
      "     9    1 -     4.396200236340775e-01    1.196267016522840e+01    1.196267016522840e+01 \n",
      "    10    0 +     9.564188710494932e-01    2.602548309694036e+01    2.602548309694036e+01 \n",
      "\n",
      "  Energy of each level relative to lowest level:\n",
      "\n",
      "  Level  J Parity          Hartrees                    eV                   [eV]\n",
      "\n",
      "     2    1 +     2.993770672802043e-03    8.146464943297151e-02    8.146464943297151e-02 \n",
      "     3    0 +     4.401202986343833e-03    1.197628334137788e-01    1.197628334137788e-01 \n",
      "     4    2 +     1.247866771243480e-01    3.395618441383736e+00    3.395618441383736e+00 \n",
      "     5    0 +     2.386378774760658e-01    6.493667402994689e+00    6.493667402994689e+00 \n",
      "     6    2 -     9.760713178394269e-01    2.656025341277876e+01    2.656025341277876e+01 \n",
      "     7    1 -     9.789171203647555e-01    2.663769164383217e+01    2.663769164383217e+01 \n",
      "     8    0 -     9.803540997922369e-01    2.667679384573616e+01    2.667679384573616e+01 \n",
      "     9    1 -     1.419974123426314e+00    3.863946401096457e+01    3.863946401096457e+01 \n",
      "    10    0 +     2.376392994475808e+00    6.466494710790492e+01    6.466494710790492e+01 \n",
      "\n",
      "\u001b[92mAutoIonization.computeLines(): The computation of Auger rates and properties starts now ... \u001b[39m\n",
      "\u001b[92m------------------------------------------------------------------------------------------- \u001b[39m\n",
      "\n",
      " \n",
      "  Selected Auger lines:\n",
      " \n",
      "  ------------------------------------------------------------------------------------------------------------------------------------------------------\n",
      "       i-level-f           i--J^P--f            Energy          Energy e_A      List of kappas and total symmetries      \n",
      "                                                 [eV]              [eV]         partial (total J^P)                      \n",
      "  ------------------------------------------------------------------------------------------------------------------------------------------------------\n",
      "         1 --    1       1/2 + --> 2 +      -2.63177773e+03    8.10670181e+02   d_5/2 (1/2 +),  d_3/2 (1/2 +)\n",
      "         1 --    2       1/2 + --> 1 +      -2.63177773e+03    8.10588716e+02   s_1/2 (1/2 +),  d_3/2 (1/2 +)\n",
      "         1 --    3       1/2 + --> 0 +      -2.63177773e+03    8.10550418e+02   s_1/2 (1/2 +)\n",
      "         1 --    4       1/2 + --> 2 +      -2.63177773e+03    8.07274562e+02   d_5/2 (1/2 +),  d_3/2 (1/2 +)\n",
      "         1 --    5       1/2 + --> 0 +      -2.63177773e+03    8.04176513e+02   s_1/2 (1/2 +)\n",
      "         1 --    6       1/2 + --> 2 -      -2.63177773e+03    7.84109927e+02   p_3/2 (1/2 +),  f_5/2 (1/2 +)\n",
      "         1 --    7       1/2 + --> 1 -      -2.63177773e+03    7.84032489e+02   p_3/2 (1/2 +),  p_1/2 (1/2 +)\n",
      "         1 --    8       1/2 + --> 0 -      -2.63177773e+03    7.83993387e+02   p_1/2 (1/2 +)\n",
      "         1 --    9       1/2 + --> 1 -      -2.63177773e+03    7.72030717e+02   p_3/2 (1/2 +),  p_1/2 (1/2 +)\n",
      "         1 --   10       1/2 + --> 0 +      -2.63177773e+03    7.46005234e+02   s_1/2 (1/2 +)\n",
      "  ------------------------------------------------------------------------------------------------------------------------------------------------------\n",
      "\n",
      ">> (Re-) Define a storage array for various B-spline matrices:\n",
      ">> Continuum B-spline-Galerkin orbital for energy=2.9792e+01,  kappa=-3 [mpt=606, r[mtp]=3.1847e+00, smallest eigenvalue=5.3361e-04].\n",
      ">> Coulomb-sine normalized continuum orbital with normalization constant N=2.0968e+00 and phase phi=2.1865e+00 at r=3.1668e+00 a.u.\n",
      "\u001b[92mCompute (Coulomb) Auger matrix of dimension 2 x 1 in the continuum- and initial-state bases for the transition [1- ...] and for partial wave d_5/2 ... \u001b[39m\u001b[92mdone. \u001b[39m\n",
      ">> (Re-) Define a storage array for various B-spline matrices:\n",
      ">> Continuum B-spline-Galerkin orbital for energy=2.9792e+01,  kappa=2 [mpt=606, r[mtp]=3.1847e+00, smallest eigenvalue=1.2970e-05].\n",
      ">> Coulomb-sine normalized continuum orbital with normalization constant N=4.4371e+09 and phase phi=5.8937e-01 at r=3.1668e+00 a.u.\n",
      "\u001b[92mCompute (Coulomb) Auger matrix of dimension 2 x 1 in the continuum- and initial-state bases for the transition [1- ...] and for partial wave d_3/2 ... \u001b[39m\u001b[92mdone. \u001b[39m\n",
      ">> (Re-) Define a storage array for various B-spline matrices:\n",
      ">> Continuum B-spline-Galerkin orbital for energy=2.9789e+01,  kappa=-1 [mpt=606, r[mtp]=3.1847e+00, smallest eigenvalue=1.1974e-02].\n",
      ">> Coulomb-sine normalized continuum orbital with normalization constant N=1.9339e+00 and phase phi=-6.2970e-01 at r=3.1668e+00 a.u.\n",
      "\u001b[92mCompute (Coulomb) Auger matrix of dimension 1 x 1 in the continuum- and initial-state bases for the transition [1- ...] and for partial wave s_1/2 ... \u001b[39m\u001b[92mdone. \u001b[39m\n",
      ">> (Re-) Define a storage array for various B-spline matrices:\n",
      ">> Continuum B-spline-Galerkin orbital for energy=2.9789e+01,  kappa=2 [mpt=606, r[mtp]=3.1847e+00, smallest eigenvalue=1.2970e-05].\n",
      ">> Coulomb-sine normalized continuum orbital with normalization constant N=-7.5225e+09 and phase phi=5.9691e-01 at r=3.1668e+00 a.u.\n",
      "\u001b[92mCompute (Coulomb) Auger matrix of dimension 1 x 1 in the continuum- and initial-state bases for the transition [1- ...] and for partial wave d_3/2 ... \u001b[39m\u001b[92mdone. \u001b[39m\n",
      ">> (Re-) Define a storage array for various B-spline matrices:\n",
      ">> Continuum B-spline-Galerkin orbital for energy=2.9787e+01,  kappa=-1 [mpt=606, r[mtp]=3.1847e+00, smallest eigenvalue=1.1988e-02].\n",
      ">> Coulomb-sine normalized continuum orbital with normalization constant N=1.9339e+00 and phase phi=-6.2919e-01 at r=3.1668e+00 a.u.\n",
      "\u001b[92mCompute (Coulomb) Auger matrix of dimension 3 x 1 in the continuum- and initial-state bases for the transition [1- ...] and for partial wave s_1/2 ... \u001b[39m\u001b[92mdone. \u001b[39m\n",
      ">> (Re-) Define a storage array for various B-spline matrices:\n",
      ">> Continuum B-spline-Galerkin orbital for energy=2.9667e+01,  kappa=-3 [mpt=606, r[mtp]=3.1847e+00, smallest eigenvalue=2.7073e-04].\n",
      ">> Coulomb-sine normalized continuum orbital with normalization constant N=2.0972e+00 and phase phi=2.2359e+00 at r=3.1668e+00 a.u.\n",
      "\u001b[92mCompute (Coulomb) Auger matrix of dimension 2 x 1 in the continuum- and initial-state bases for the transition [1- ...] and for partial wave d_5/2 ... \u001b[39m\u001b[92mdone. \u001b[39m\n",
      ">> (Re-) Define a storage array for various B-spline matrices:\n",
      ">> Continuum B-spline-Galerkin orbital for energy=2.9667e+01,  kappa=2 [mpt=606, r[mtp]=3.1847e+00, smallest eigenvalue=1.2970e-05].\n",
      ">> Coulomb-sine normalized continuum orbital with normalization constant N=-2.5864e+09 and phase phi=6.4886e-01 at r=3.1668e+00 a.u.\n",
      "\u001b[92mCompute (Coulomb) Auger matrix of dimension 2 x 1 in the continuum- and initial-state bases for the transition [1- ...] and for partial wave d_3/2 ... \u001b[39m\u001b[92mdone. \u001b[39m\n",
      ">> (Re-) Define a storage array for various B-spline matrices:\n",
      ">> Continuum B-spline-Galerkin orbital for energy=2.9553e+01,  kappa=-1 [mpt=606, r[mtp]=3.1847e+00, smallest eigenvalue=1.4725e-02].\n",
      ">> Coulomb-sine normalized continuum orbital with normalization constant N=1.9310e+00 and phase phi=-5.4037e-01 at r=3.1668e+00 a.u.\n",
      "\u001b[92mCompute (Coulomb) Auger matrix of dimension 3 x 1 in the continuum- and initial-state bases for the transition [1- ...] and for partial wave s_1/2 ... \u001b[39m\u001b[92mdone. \u001b[39m\n",
      ">> (Re-) Define a storage array for various B-spline matrices:\n",
      ">> Continuum B-spline-Galerkin orbital for energy=2.8816e+01,  kappa=-2 [mpt=606, r[mtp]=3.1847e+00, smallest eigenvalue=1.2922e-02].\n",
      ">> Coulomb-sine normalized continuum orbital with normalization constant N=1.9951e+00 and phase phi=1.3493e+00 at r=3.1668e+00 a.u.\n",
      "\u001b[92mCompute (Coulomb) Auger matrix of dimension 1 x 1 in the continuum- and initial-state bases for the transition [1- ...] and for partial wave p_3/2 ... \u001b[39m\u001b[92mdone. \u001b[39m\n",
      ">> (Re-) Define a storage array for various B-spline matrices:\n",
      ">> Continuum B-spline-Galerkin orbital for energy=2.8816e+01,  kappa=3 [mpt=606, r[mtp]=3.1847e+00, smallest eigenvalue=9.4661e-06].\n",
      ">> Coulomb-sine normalized continuum orbital with normalization constant N=-1.6866e+11 and phase phi=2.6394e+00 at r=3.1668e+00 a.u.\n",
      "\u001b[92mCompute (Coulomb) Auger matrix of dimension 1 x 1 in the continuum- and initial-state bases for the transition [1- ...] and for partial wave f_5/2 ... \u001b[39m\u001b[92mdone. \u001b[39m\n",
      ">> (Re-) Define a storage array for various B-spline matrices:\n",
      ">> Continuum B-spline-Galerkin orbital for energy=2.8813e+01,  kappa=-2 [mpt=606, r[mtp]=3.1847e+00, smallest eigenvalue=1.2953e-02].\n",
      ">> Coulomb-sine normalized continuum orbital with normalization constant N=1.9951e+00 and phase phi=1.3503e+00 at r=3.1668e+00 a.u.\n",
      "\u001b[92mCompute (Coulomb) Auger matrix of dimension 2 x 1 in the continuum- and initial-state bases for the transition [1- ...] and for partial wave p_3/2 ... \u001b[39m\u001b[92mdone. \u001b[39m\n",
      ">> (Re-) Define a storage array for various B-spline matrices:\n",
      ">> Continuum B-spline-Galerkin orbital for energy=2.8813e+01,  kappa=1 [mpt=606, r[mtp]=3.1847e+00, smallest eigenvalue=3.2443e-05].\n",
      ">> Coulomb-sine normalized continuum orbital with normalization constant N=1.8827e+11 and phase phi=-9.3974e-01 at r=3.1668e+00 a.u.\n",
      "\u001b[92mCompute (Coulomb) Auger matrix of dimension 2 x 1 in the continuum- and initial-state bases for the transition [1- ...] and for partial wave p_1/2 ... \u001b[39m\u001b[92mdone. \u001b[39m\n",
      ">> (Re-) Define a storage array for various B-spline matrices:\n",
      ">> Continuum B-spline-Galerkin orbital for energy=2.8811e+01,  kappa=1 [mpt=606, r[mtp]=3.1847e+00, smallest eigenvalue=3.2443e-05].\n",
      ">> Coulomb-sine normalized continuum orbital with normalization constant N=4.2280e+11 and phase phi=-1.0155e+00 at r=3.1668e+00 a.u.\n",
      "\u001b[92mCompute (Coulomb) 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 ... \u001b[39m\u001b[92mdone. \u001b[39m\n",
      ">> (Re-) Define a storage array for various B-spline matrices:\n",
      ">> Continuum B-spline-Galerkin orbital for energy=2.8372e+01,  kappa=-2 [mpt=606, r[mtp]=3.1847e+00, smallest eigenvalue=1.3195e-02].\n",
      ">> Coulomb-sine normalized continuum orbital with normalization constant N=1.9924e+00 and phase phi=2.9800e-01 at r=3.1668e+00 a.u.\n",
      "\u001b[92mCompute (Coulomb) Auger matrix of dimension 2 x 1 in the continuum- and initial-state bases for the transition [1- ...] and for partial wave p_3/2 ... \u001b[39m\u001b[92mdone. \u001b[39m\n",
      ">> (Re-) Define a storage array for various B-spline matrices:\n",
      ">> Continuum B-spline-Galerkin orbital for energy=2.8372e+01,  kappa=1 [mpt=606, r[mtp]=3.1847e+00, smallest eigenvalue=3.2443e-05].\n",
      ">> Coulomb-sine normalized continuum orbital with normalization constant N=3.5722e+12 and phase phi=-2.3308e+00 at r=3.1668e+00 a.u.\n",
      "\u001b[92mCompute (Coulomb) Auger matrix of dimension 2 x 1 in the continuum- and initial-state bases for the transition [1- ...] and for partial wave p_1/2 ... \u001b[39m\u001b[92mdone. \u001b[39m\n",
      ">> (Re-) Define a storage array for various B-spline matrices:\n",
      ">> Continuum B-spline-Galerkin orbital for energy=2.7415e+01,  kappa=-1 [mpt=606, r[mtp]=3.1847e+00, smallest eigenvalue=4.6570e-04].\n",
      ">> Coulomb-sine normalized continuum orbital with normalization constant N=2.0338e+00 and phase phi=-9.0369e-01 at r=3.1668e+00 a.u.\n",
      "\u001b[92mCompute (Coulomb) Auger matrix of dimension 3 x 1 in the continuum- and initial-state bases for the transition [1- ...] and for partial wave s_1/2 ... \u001b[39m\u001b[92mdone. \u001b[39m\n",
      " \n",
      "  Auger rates (without angular parameters): \n",
      "\n",
      "  ----------------------------------------------------------------------------------------------------------\n",
      "       i-level-f           i--J^P--f           Energy      Electron energy    Auger rate        alpha_2      \n",
      "                                                [eV]             [eV]            [1/s]                        \n",
      "  ----------------------------------------------------------------------------------------------------------\n",
      "         1 --    1       1/2 + --> 2 +      -2.631778e+03    8.106702e+02    5.918996e+10       0.0000e+00    \n",
      "         1 --    2       1/2 + --> 1 +      -2.631778e+03    8.105887e+02    1.127871e+08       0.0000e+00    \n",
      "         1 --    3       1/2 + --> 0 +      -2.631778e+03    8.105504e+02    4.648590e+09       0.0000e+00    \n",
      "         1 --    4       1/2 + --> 2 +      -2.631778e+03    8.072746e+02    2.528825e+14       0.0000e+00    \n",
      "         1 --    5       1/2 + --> 0 +      -2.631778e+03    8.041765e+02    2.267232e+13       0.0000e+00    \n",
      "         1 --    6       1/2 + --> 2 -      -2.631778e+03    7.841099e+02    9.479849e+12       0.0000e+00    \n",
      "         1 --    7       1/2 + --> 1 -      -2.631778e+03    7.840325e+02    2.847639e+12       0.0000e+00    \n",
      "         1 --    8       1/2 + --> 0 -      -2.631778e+03    7.839934e+02    1.767838e+12       0.0000e+00    \n",
      "         1 --    9       1/2 + --> 1 -      -2.631778e+03    7.720307e+02    1.189656e+15       0.0000e+00    \n",
      "         1 --   10       1/2 + --> 0 +      -2.631778e+03    7.460052e+02    2.442830e+13       0.0000e+00    \n",
      "  ----------------------------------------------------------------------------------------------------------\n",
      " \n",
      "  Auger lifetimes, total rates and widths:\n",
      " \n",
      "  --------------------------------------------------------------------------------------------------------\n",
      "     Level       J^P        Lifetime        Total rate                          Widths                    \n",
      "                              [sec]            [1/s]            Hartrees         Kaysers           eV   \n",
      "  --------------------------------------------------------------------------------------------------------\n",
      "         1      1/2 +     6.649828e-16     1.503798e+15      3.637514e-02    7.983420e+03    9.898180e-01    \n",
      "  --------------------------------------------------------------------------------------------------------\n",
      "\u001b[95mConstants.warn():  Reset global array GBL_WARNINGS.\u001b[39m"
     ]
    }
   ],
   "source": [
    "wb = Atomic.Computation(wa, processSettings = autoSettings )\n",
    "perform(wb)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "In the setting above, we could have specified also a computation for just a few selected transitions or just for transitions within a given energy interval. We shall leave the discussion of these *options* to one of the next tutorials."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
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