{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Molcas parser API\n",
    "## Imports to get the resource files"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "from vibrav.base import resource\n",
    "from vibrav.util.open_files import uncompress_file\n",
    "import os"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Uncompress the resource file"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "decomp = uncompress_file(resource('molcas-rassi-nien.out.xz'))"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Read the output file"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [],
   "source": [
    "from vibrav.molcas import Output"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [],
   "source": [
    "ed = Output(decomp)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Parse the spin-free dipole moments"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "      <td>8.086204e-03</td>\n",
       "      <td>-4.955820e-03</td>\n",
       "      <td>-1.598368e-02</td>\n",
       "      <td>-5.128130e-03</td>\n",
       "      <td>2.482465e-03</td>\n",
       "      <td>-2.178772e-03</td>\n",
       "      <td>-2.890120e-03</td>\n",
       "      <td>6.220213e-03</td>\n",
       "      <td>-3.840069e-03</td>\n",
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       "      <td>-2.427264e-19</td>\n",
       "      <td>2.866196e-19</td>\n",
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       "      <th>3</th>\n",
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       "      <td>-1.598368e-02</td>\n",
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       "      <td>-1.155555e-02</td>\n",
       "      <td>8.588415e-07</td>\n",
       "      <td>-2.991994e-07</td>\n",
       "      <td>-6.062807e-03</td>\n",
       "      <td>1.092611e-02</td>\n",
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       "      <td>-1.797950e-18</td>\n",
       "      <td>3.197102e-20</td>\n",
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       "      <td>...</td>\n",
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       "    <tr>\n",
       "      <th>70</th>\n",
       "      <td>2.798133e-20</td>\n",
       "      <td>-7.494509e-21</td>\n",
       "      <td>1.837413e-19</td>\n",
       "      <td>4.658169e-20</td>\n",
       "      <td>-4.350311e-20</td>\n",
       "      <td>-4.986815e-19</td>\n",
       "      <td>4.598024e-19</td>\n",
       "      <td>-2.752256e-19</td>\n",
       "      <td>3.880373e-20</td>\n",
       "      <td>-2.264951e-19</td>\n",
       "      <td>...</td>\n",
       "      <td>-3.439530e-05</td>\n",
       "      <td>3.746701e-03</td>\n",
       "      <td>4.879674e-05</td>\n",
       "      <td>-4.470660e-06</td>\n",
       "      <td>-1.853061e-08</td>\n",
       "      <td>-5.129429e-07</td>\n",
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       "      <td>-3.820681e-07</td>\n",
       "      <td>-4.882723e-07</td>\n",
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       "      <td>-5.006348e-20</td>\n",
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       "      <td>-6.176509e-19</td>\n",
       "      <td>3.473685e-19</td>\n",
       "      <td>8.654902e-22</td>\n",
       "      <td>2.792257e-20</td>\n",
       "      <td>...</td>\n",
       "      <td>1.109199e-05</td>\n",
       "      <td>-9.979060e-04</td>\n",
       "      <td>-2.022896e-05</td>\n",
       "      <td>-2.518394e-04</td>\n",
       "      <td>-5.129429e-07</td>\n",
       "      <td>8.667985e-08</td>\n",
       "      <td>2.121827e-05</td>\n",
       "      <td>-2.716501e-06</td>\n",
       "      <td>1.468724e-06</td>\n",
       "      <td>z</td>\n",
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       "    <tr>\n",
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       "      <td>6.460808e-20</td>\n",
       "      <td>-9.327870e-20</td>\n",
       "      <td>5.560524e-20</td>\n",
       "      <td>1.639681e-20</td>\n",
       "      <td>5.806210e-20</td>\n",
       "      <td>1.996194e-20</td>\n",
       "      <td>1.152501e-19</td>\n",
       "      <td>3.058508e-20</td>\n",
       "      <td>...</td>\n",
       "      <td>1.010293e-03</td>\n",
       "      <td>1.111767e-05</td>\n",
       "      <td>3.031995e-06</td>\n",
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       "      <td>2.121827e-05</td>\n",
       "      <td>-8.201143e-08</td>\n",
       "      <td>-1.724641e-05</td>\n",
       "      <td>9.633586e-06</td>\n",
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       "    <tr>\n",
       "      <th>73</th>\n",
       "      <td>3.674293e-20</td>\n",
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       "      <td>-1.046807e-19</td>\n",
       "      <td>2.573478e-19</td>\n",
       "      <td>-1.295672e-19</td>\n",
       "      <td>7.010531e-21</td>\n",
       "      <td>-3.302352e-19</td>\n",
       "      <td>...</td>\n",
       "      <td>-4.566679e-06</td>\n",
       "      <td>-3.468737e-05</td>\n",
       "      <td>3.051234e-03</td>\n",
       "      <td>2.725762e-06</td>\n",
       "      <td>-3.820681e-07</td>\n",
       "      <td>-2.716501e-06</td>\n",
       "      <td>-1.724641e-05</td>\n",
       "      <td>4.697866e-09</td>\n",
       "      <td>2.735140e-08</td>\n",
       "      <td>z</td>\n",
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       "    <tr>\n",
       "      <th>74</th>\n",
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       "      <td>-5.825257e-20</td>\n",
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       "      <td>-1.603367e-20</td>\n",
       "      <td>-7.502357e-20</td>\n",
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       "      <td>9.633586e-06</td>\n",
       "      <td>2.735140e-08</td>\n",
       "      <td>-1.426067e-08</td>\n",
       "      <td>z</td>\n",
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       "72  2.121827e-05 -8.201143e-08 -1.724641e-05  9.633586e-06          z  \n",
       "73 -2.716501e-06 -1.724641e-05  4.697866e-09  2.735140e-08          z  \n",
       "74  1.468724e-06  9.633586e-06  2.735140e-08 -1.426067e-08          z  \n",
       "\n",
       "[75 rows x 26 columns]"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "ed.parse_sf_dipole_moment()\n",
    "ed.sf_dipole_moment"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Parse the spin-free quadrupole moment\n",
    "\n",
    "This will only parse the upper triangular elements of the matrix. I.e., the `xx`, `xy`, `xz`, `yy`, `yz`, and `zz` compoenents."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "      <td>1.173247e-02</td>\n",
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       "      <td>6.674075e-06</td>\n",
       "      <td>-6.331848e-02</td>\n",
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       "      <td>6.657617e-02</td>\n",
       "      <td>3.695543e-02</td>\n",
       "      <td>...</td>\n",
       "      <td>-1.867184e-18</td>\n",
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       "      <td>-1.525615e-17</td>\n",
       "      <td>1.081891e-15</td>\n",
       "      <td>-9.495733e-17</td>\n",
       "      <td>2.103179e-17</td>\n",
       "      <td>4.890426e-17</td>\n",
       "      <td>2.152580e-19</td>\n",
       "      <td>8.784260e-17</td>\n",
       "      <td>xx</td>\n",
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       "      <th>1</th>\n",
       "      <td>1.173247e-02</td>\n",
       "      <td>-3.545854e+01</td>\n",
       "      <td>3.780688e-02</td>\n",
       "      <td>8.820404e-02</td>\n",
       "      <td>-1.373307e-02</td>\n",
       "      <td>-1.262719e-01</td>\n",
       "      <td>-1.128179e-01</td>\n",
       "      <td>-6.731629e-02</td>\n",
       "      <td>-3.009900e-02</td>\n",
       "      <td>1.232099e-01</td>\n",
       "      <td>...</td>\n",
       "      <td>5.989637e-16</td>\n",
       "      <td>1.370153e-16</td>\n",
       "      <td>4.590252e-17</td>\n",
       "      <td>-2.581924e-18</td>\n",
       "      <td>9.026816e-18</td>\n",
       "      <td>-2.041515e-16</td>\n",
       "      <td>-1.408774e-16</td>\n",
       "      <td>2.477513e-16</td>\n",
       "      <td>-1.763594e-17</td>\n",
       "      <td>xx</td>\n",
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       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>6.580265e-03</td>\n",
       "      <td>3.780688e-02</td>\n",
       "      <td>-3.550478e+01</td>\n",
       "      <td>-1.574149e-01</td>\n",
       "      <td>-1.361030e-01</td>\n",
       "      <td>1.133322e-01</td>\n",
       "      <td>-6.321337e-02</td>\n",
       "      <td>-3.770022e-02</td>\n",
       "      <td>1.223889e-01</td>\n",
       "      <td>-1.817725e-01</td>\n",
       "      <td>...</td>\n",
       "      <td>-1.936954e-16</td>\n",
       "      <td>1.032403e-16</td>\n",
       "      <td>6.011572e-16</td>\n",
       "      <td>-9.821624e-17</td>\n",
       "      <td>6.937587e-18</td>\n",
       "      <td>-1.406346e-17</td>\n",
       "      <td>-8.820235e-18</td>\n",
       "      <td>2.148651e-17</td>\n",
       "      <td>-4.197851e-18</td>\n",
       "      <td>xx</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>6.674075e-06</td>\n",
       "      <td>8.820404e-02</td>\n",
       "      <td>-1.574149e-01</td>\n",
       "      <td>-3.536689e+01</td>\n",
       "      <td>1.440698e-01</td>\n",
       "      <td>-2.066119e-01</td>\n",
       "      <td>-1.561867e-06</td>\n",
       "      <td>-1.181690e-06</td>\n",
       "      <td>-1.660243e-01</td>\n",
       "      <td>2.991383e-01</td>\n",
       "      <td>...</td>\n",
       "      <td>4.826918e-16</td>\n",
       "      <td>2.534805e-17</td>\n",
       "      <td>3.788097e-17</td>\n",
       "      <td>-1.250331e-18</td>\n",
       "      <td>-1.986380e-17</td>\n",
       "      <td>5.757652e-16</td>\n",
       "      <td>1.283977e-17</td>\n",
       "      <td>-2.825176e-16</td>\n",
       "      <td>-9.258153e-18</td>\n",
       "      <td>xx</td>\n",
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       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>-6.331848e-02</td>\n",
       "      <td>-1.373307e-02</td>\n",
       "      <td>-1.361030e-01</td>\n",
       "      <td>1.440698e-01</td>\n",
       "      <td>-3.560160e+01</td>\n",
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       "      <td>-3.690626e-01</td>\n",
       "      <td>-1.178888e-01</td>\n",
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       "      <td>-1.661790e-17</td>\n",
       "      <td>6.268158e-17</td>\n",
       "      <td>1.005471e-17</td>\n",
       "      <td>-1.190769e-17</td>\n",
       "      <td>6.305117e-16</td>\n",
       "      <td>-1.235855e-16</td>\n",
       "      <td>-5.809364e-17</td>\n",
       "      <td>-3.989386e-16</td>\n",
       "      <td>1.953748e-17</td>\n",
       "      <td>xx</td>\n",
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       "      <td>...</td>\n",
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       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
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       "      <th>145</th>\n",
       "      <td>-5.353959e-17</td>\n",
       "      <td>1.553045e-17</td>\n",
       "      <td>-1.791974e-18</td>\n",
       "      <td>-1.280992e-18</td>\n",
       "      <td>4.663912e-16</td>\n",
       "      <td>1.120435e-17</td>\n",
       "      <td>-2.605852e-16</td>\n",
       "      <td>5.946732e-17</td>\n",
       "      <td>2.563243e-16</td>\n",
       "      <td>2.339960e-17</td>\n",
       "      <td>...</td>\n",
       "      <td>4.950885e-02</td>\n",
       "      <td>4.527462e-04</td>\n",
       "      <td>1.221739e-04</td>\n",
       "      <td>-1.649518e-08</td>\n",
       "      <td>-4.447863e+01</td>\n",
       "      <td>2.213497e-01</td>\n",
       "      <td>-4.169294e-04</td>\n",
       "      <td>1.124140e-03</td>\n",
       "      <td>-9.071752e-04</td>\n",
       "      <td>zz</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>146</th>\n",
       "      <td>1.213004e-17</td>\n",
       "      <td>-1.731779e-16</td>\n",
       "      <td>-2.041465e-17</td>\n",
       "      <td>4.170898e-16</td>\n",
       "      <td>-1.109232e-16</td>\n",
       "      <td>-5.616328e-18</td>\n",
       "      <td>-9.997202e-17</td>\n",
       "      <td>5.529510e-19</td>\n",
       "      <td>-3.207592e-16</td>\n",
       "      <td>-2.334154e-17</td>\n",
       "      <td>...</td>\n",
       "      <td>-1.656264e-01</td>\n",
       "      <td>-1.831634e-03</td>\n",
       "      <td>-3.086526e-04</td>\n",
       "      <td>-4.184335e-04</td>\n",
       "      <td>2.213497e-01</td>\n",
       "      <td>-4.444879e+01</td>\n",
       "      <td>-4.720966e-06</td>\n",
       "      <td>-1.793273e-03</td>\n",
       "      <td>-1.499529e-03</td>\n",
       "      <td>zz</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>147</th>\n",
       "      <td>2.583342e-17</td>\n",
       "      <td>-9.382642e-17</td>\n",
       "      <td>-1.365728e-17</td>\n",
       "      <td>1.874459e-17</td>\n",
       "      <td>-2.270473e-17</td>\n",
       "      <td>-3.131737e-16</td>\n",
       "      <td>-8.067280e-16</td>\n",
       "      <td>6.148585e-16</td>\n",
       "      <td>7.953961e-18</td>\n",
       "      <td>5.520967e-16</td>\n",
       "      <td>...</td>\n",
       "      <td>1.843311e-03</td>\n",
       "      <td>-1.667328e-01</td>\n",
       "      <td>-2.148542e-03</td>\n",
       "      <td>-2.219409e-01</td>\n",
       "      <td>-4.169294e-04</td>\n",
       "      <td>-4.720966e-06</td>\n",
       "      <td>-4.445048e+01</td>\n",
       "      <td>2.823250e-04</td>\n",
       "      <td>2.339333e-04</td>\n",
       "      <td>zz</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>148</th>\n",
       "      <td>-6.567873e-20</td>\n",
       "      <td>1.772268e-16</td>\n",
       "      <td>2.677679e-17</td>\n",
       "      <td>-3.526988e-16</td>\n",
       "      <td>-2.759673e-16</td>\n",
       "      <td>-1.073295e-16</td>\n",
       "      <td>-1.361126e-18</td>\n",
       "      <td>2.109195e-18</td>\n",
       "      <td>-1.163318e-16</td>\n",
       "      <td>1.769014e-17</td>\n",
       "      <td>...</td>\n",
       "      <td>2.558363e-05</td>\n",
       "      <td>-1.311877e-06</td>\n",
       "      <td>1.763864e-07</td>\n",
       "      <td>1.743400e-04</td>\n",
       "      <td>1.124140e-03</td>\n",
       "      <td>-1.793273e-03</td>\n",
       "      <td>2.823250e-04</td>\n",
       "      <td>-4.411257e+01</td>\n",
       "      <td>3.167020e-01</td>\n",
       "      <td>zz</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>149</th>\n",
       "      <td>-1.611504e-18</td>\n",
       "      <td>1.750389e-17</td>\n",
       "      <td>-2.846105e-21</td>\n",
       "      <td>-1.510383e-17</td>\n",
       "      <td>1.040778e-17</td>\n",
       "      <td>-2.532659e-18</td>\n",
       "      <td>2.078083e-19</td>\n",
       "      <td>8.150862e-20</td>\n",
       "      <td>-1.091187e-17</td>\n",
       "      <td>-1.905165e-18</td>\n",
       "      <td>...</td>\n",
       "      <td>4.111305e-05</td>\n",
       "      <td>-3.663114e-06</td>\n",
       "      <td>1.212405e-06</td>\n",
       "      <td>-1.338341e-04</td>\n",
       "      <td>-9.071752e-04</td>\n",
       "      <td>-1.499529e-03</td>\n",
       "      <td>2.339333e-04</td>\n",
       "      <td>3.167020e-01</td>\n",
       "      <td>-4.388516e+01</td>\n",
       "      <td>zz</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>150 rows × 26 columns</p>\n",
       "</div>"
      ],
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       "                0             1             2             3             4  \\\n",
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       "3    6.674075e-06  8.820404e-02 -1.574149e-01 -3.536689e+01  1.440698e-01   \n",
       "4   -6.331848e-02 -1.373307e-02 -1.361030e-01  1.440698e-01 -3.560160e+01   \n",
       "..            ...           ...           ...           ...           ...   \n",
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       "147  2.583342e-17 -9.382642e-17 -1.365728e-17  1.874459e-17 -2.270473e-17   \n",
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       "149 -1.611504e-18  1.750389e-17 -2.846105e-21 -1.510383e-17  1.040778e-17   \n",
       "\n",
       "                5             6             7             8             9  \\\n",
       "0   -4.415315e-02  6.546761e-02  7.538489e-02  6.657617e-02  3.695543e-02   \n",
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       "2    1.133322e-01 -6.321337e-02 -3.770022e-02  1.223889e-01 -1.817725e-01   \n",
       "3   -2.066119e-01 -1.561867e-06 -1.181690e-06 -1.660243e-01  2.991383e-01   \n",
       "4    1.089867e-01 -1.045581e-01 -2.487637e-01 -3.690626e-01 -1.178888e-01   \n",
       "..            ...           ...           ...           ...           ...   \n",
       "145  1.120435e-17 -2.605852e-16  5.946732e-17  2.563243e-16  2.339960e-17   \n",
       "146 -5.616328e-18 -9.997202e-17  5.529510e-19 -3.207592e-16 -2.334154e-17   \n",
       "147 -3.131737e-16 -8.067280e-16  6.148585e-16  7.953961e-18  5.520967e-16   \n",
       "148 -1.073295e-16 -1.361126e-18  2.109195e-18 -1.163318e-16  1.769014e-17   \n",
       "149 -2.532659e-18  2.078083e-19  8.150862e-20 -1.091187e-17 -1.905165e-18   \n",
       "\n",
       "     ...            16            17            18            19  \\\n",
       "0    ... -1.867184e-18  4.938135e-17 -1.525615e-17  1.081891e-15   \n",
       "1    ...  5.989637e-16  1.370153e-16  4.590252e-17 -2.581924e-18   \n",
       "2    ... -1.936954e-16  1.032403e-16  6.011572e-16 -9.821624e-17   \n",
       "3    ...  4.826918e-16  2.534805e-17  3.788097e-17 -1.250331e-18   \n",
       "4    ... -1.661790e-17  6.268158e-17  1.005471e-17 -1.190769e-17   \n",
       "..   ...           ...           ...           ...           ...   \n",
       "145  ...  4.950885e-02  4.527462e-04  1.221739e-04 -1.649518e-08   \n",
       "146  ... -1.656264e-01 -1.831634e-03 -3.086526e-04 -4.184335e-04   \n",
       "147  ...  1.843311e-03 -1.667328e-01 -2.148542e-03 -2.219409e-01   \n",
       "148  ...  2.558363e-05 -1.311877e-06  1.763864e-07  1.743400e-04   \n",
       "149  ...  4.111305e-05 -3.663114e-06  1.212405e-06 -1.338341e-04   \n",
       "\n",
       "               20            21            22            23            24  \\\n",
       "0   -9.495733e-17  2.103179e-17  4.890426e-17  2.152580e-19  8.784260e-17   \n",
       "1    9.026816e-18 -2.041515e-16 -1.408774e-16  2.477513e-16 -1.763594e-17   \n",
       "2    6.937587e-18 -1.406346e-17 -8.820235e-18  2.148651e-17 -4.197851e-18   \n",
       "3   -1.986380e-17  5.757652e-16  1.283977e-17 -2.825176e-16 -9.258153e-18   \n",
       "4    6.305117e-16 -1.235855e-16 -5.809364e-17 -3.989386e-16  1.953748e-17   \n",
       "..            ...           ...           ...           ...           ...   \n",
       "145 -4.447863e+01  2.213497e-01 -4.169294e-04  1.124140e-03 -9.071752e-04   \n",
       "146  2.213497e-01 -4.444879e+01 -4.720966e-06 -1.793273e-03 -1.499529e-03   \n",
       "147 -4.169294e-04 -4.720966e-06 -4.445048e+01  2.823250e-04  2.339333e-04   \n",
       "148  1.124140e-03 -1.793273e-03  2.823250e-04 -4.411257e+01  3.167020e-01   \n",
       "149 -9.071752e-04 -1.499529e-03  2.339333e-04  3.167020e-01 -4.388516e+01   \n",
       "\n",
       "     component  \n",
       "0           xx  \n",
       "1           xx  \n",
       "2           xx  \n",
       "3           xx  \n",
       "4           xx  \n",
       "..         ...  \n",
       "145         zz  \n",
       "146         zz  \n",
       "147         zz  \n",
       "148         zz  \n",
       "149         zz  \n",
       "\n",
       "[150 rows x 26 columns]"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "ed.parse_sf_quadrupole_moment()\n",
    "ed.sf_quadrupole_moment"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Parse the spin-free angular momentum"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
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       "      <td>1.231310e-01</td>\n",
       "      <td>3.456392e-01</td>\n",
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       "      <td>5.058259e-18</td>\n",
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       "      <td>2.276363e-17</td>\n",
       "      <td>-9.803107e-18</td>\n",
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       "      <td>1.548133e-16</td>\n",
       "      <td>-1.197104e-16</td>\n",
       "      <td>1.781604e-17</td>\n",
       "      <td>-1.709743e-17</td>\n",
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       "      <td>-1.458302e+00</td>\n",
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       "      <td>-4.688703e-16</td>\n",
       "      <td>-1.174555e+00</td>\n",
       "      <td>8.376364e-04</td>\n",
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       "      <td>-4.725534e-17</td>\n",
       "      <td>7.158064e-17</td>\n",
       "      <td>9.121058e-18</td>\n",
       "      <td>1.574381e-17</td>\n",
       "      <td>-7.206228e-20</td>\n",
       "      <td>-4.742131e-17</td>\n",
       "      <td>7.152212e-18</td>\n",
       "      <td>...</td>\n",
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       "      <td>4.560828e-03</td>\n",
       "      <td>1.376082e-03</td>\n",
       "      <td>2.744145e-03</td>\n",
       "      <td>-1.461629e+00</td>\n",
       "      <td>1.174555e+00</td>\n",
       "      <td>4.949914e-17</td>\n",
       "      <td>5.342435e-03</td>\n",
       "      <td>1.209511e-04</td>\n",
       "      <td>z</td>\n",
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       "      <th>73</th>\n",
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       "      <td>-8.412248e-19</td>\n",
       "      <td>5.580965e-18</td>\n",
       "      <td>-2.975092e-17</td>\n",
       "      <td>6.093322e-17</td>\n",
       "      <td>-1.302164e-17</td>\n",
       "      <td>1.966598e-18</td>\n",
       "      <td>-9.145873e-17</td>\n",
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       "      <td>-1.756205e-03</td>\n",
       "      <td>-1.334722e-02</td>\n",
       "      <td>1.224967e+00</td>\n",
       "      <td>-5.833379e-03</td>\n",
       "      <td>9.076902e-04</td>\n",
       "      <td>-8.376364e-04</td>\n",
       "      <td>-5.342435e-03</td>\n",
       "      <td>-6.160120e-16</td>\n",
       "      <td>-1.337943e-06</td>\n",
       "      <td>z</td>\n",
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       "      <th>74</th>\n",
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       "      <td>-8.309751e-18</td>\n",
       "      <td>-1.200748e-19</td>\n",
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       "      <td>6.910406e-17</td>\n",
       "      <td>-3.962958e-16</td>\n",
       "      <td>-6.394910e-17</td>\n",
       "      <td>3.122763e-18</td>\n",
       "      <td>-2.303865e-17</td>\n",
       "      <td>...</td>\n",
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       "      <td>-8.003581e-01</td>\n",
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       "      <td>-2.041596e-05</td>\n",
       "      <td>-1.209511e-04</td>\n",
       "      <td>1.337943e-06</td>\n",
       "      <td>-9.249594e-16</td>\n",
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       "\n",
       "[75 rows x 26 columns]"
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "ed.parse_sf_angmom()\n",
    "ed.sf_angmom"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Parse the spin-free energies"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "\n",
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       "\n",
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       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>energy</th>\n",
       "      <th>rel_energy</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>-2077.953987</td>\n",
       "      <td>0.000000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>-2077.903019</td>\n",
       "      <td>0.050968</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>-2077.903018</td>\n",
       "      <td>0.050969</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>-2077.902361</td>\n",
       "      <td>0.051626</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>-2077.870278</td>\n",
       "      <td>0.083709</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>-2077.870275</td>\n",
       "      <td>0.083712</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>-2077.868713</td>\n",
       "      <td>0.085274</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>-2077.816677</td>\n",
       "      <td>0.137310</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>-2077.816249</td>\n",
       "      <td>0.137738</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>-2077.816240</td>\n",
       "      <td>0.137747</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>-2077.885925</td>\n",
       "      <td>0.068062</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>-2077.885754</td>\n",
       "      <td>0.068233</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>-2077.835508</td>\n",
       "      <td>0.118479</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>-2077.834321</td>\n",
       "      <td>0.119666</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>-2077.834318</td>\n",
       "      <td>0.119669</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>-2077.834244</td>\n",
       "      <td>0.119743</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>-2077.807731</td>\n",
       "      <td>0.146256</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>-2077.807723</td>\n",
       "      <td>0.146264</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>-2077.807293</td>\n",
       "      <td>0.146694</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>-2077.766660</td>\n",
       "      <td>0.187327</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>-2077.766605</td>\n",
       "      <td>0.187382</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>-2077.763766</td>\n",
       "      <td>0.190221</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>-2077.763634</td>\n",
       "      <td>0.190353</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>-2077.763618</td>\n",
       "      <td>0.190369</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>-2077.666439</td>\n",
       "      <td>0.287548</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "         energy  rel_energy\n",
       "0  -2077.953987    0.000000\n",
       "1  -2077.903019    0.050968\n",
       "2  -2077.903018    0.050969\n",
       "3  -2077.902361    0.051626\n",
       "4  -2077.870278    0.083709\n",
       "5  -2077.870275    0.083712\n",
       "6  -2077.868713    0.085274\n",
       "7  -2077.816677    0.137310\n",
       "8  -2077.816249    0.137738\n",
       "9  -2077.816240    0.137747\n",
       "10 -2077.885925    0.068062\n",
       "11 -2077.885754    0.068233\n",
       "12 -2077.835508    0.118479\n",
       "13 -2077.834321    0.119666\n",
       "14 -2077.834318    0.119669\n",
       "15 -2077.834244    0.119743\n",
       "16 -2077.807731    0.146256\n",
       "17 -2077.807723    0.146264\n",
       "18 -2077.807293    0.146694\n",
       "19 -2077.766660    0.187327\n",
       "20 -2077.766605    0.187382\n",
       "21 -2077.763766    0.190221\n",
       "22 -2077.763634    0.190353\n",
       "23 -2077.763618    0.190369\n",
       "24 -2077.666439    0.287548"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "ed.parse_sf_energy()\n",
    "ed.sf_energy"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Parse the spin-orbit energies"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>energy</th>\n",
       "      <th>rel_energy</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>-2077.954390</td>\n",
       "      <td>0.000000e+00</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>-2077.954390</td>\n",
       "      <td>9.999894e-09</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>-2077.954387</td>\n",
       "      <td>3.260000e-06</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>-2077.904739</td>\n",
       "      <td>4.965116e-02</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>-2077.904733</td>\n",
       "      <td>4.965666e-02</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>-2077.903867</td>\n",
       "      <td>5.052263e-02</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>-2077.903867</td>\n",
       "      <td>5.052302e-02</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>-2077.903745</td>\n",
       "      <td>5.064452e-02</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>-2077.902419</td>\n",
       "      <td>5.197119e-02</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>-2077.901899</td>\n",
       "      <td>5.249087e-02</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>-2077.901899</td>\n",
       "      <td>5.249126e-02</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>-2077.901295</td>\n",
       "      <td>5.309470e-02</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>-2077.886226</td>\n",
       "      <td>6.816392e-02</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>-2077.886066</td>\n",
       "      <td>6.832363e-02</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>-2077.873816</td>\n",
       "      <td>8.057348e-02</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>-2077.871850</td>\n",
       "      <td>8.254028e-02</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>-2077.871342</td>\n",
       "      <td>8.304758e-02</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>-2077.871340</td>\n",
       "      <td>8.304971e-02</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>-2077.868206</td>\n",
       "      <td>8.618360e-02</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>-2077.868206</td>\n",
       "      <td>8.618428e-02</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>-2077.867139</td>\n",
       "      <td>8.725046e-02</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>-2077.866569</td>\n",
       "      <td>8.782112e-02</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>-2077.866563</td>\n",
       "      <td>8.782704e-02</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>-2077.835769</td>\n",
       "      <td>1.186211e-01</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>-2077.835337</td>\n",
       "      <td>1.190529e-01</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>-2077.835334</td>\n",
       "      <td>1.190561e-01</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>-2077.834799</td>\n",
       "      <td>1.195913e-01</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>-2077.817396</td>\n",
       "      <td>1.369943e-01</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>-2077.817393</td>\n",
       "      <td>1.369973e-01</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>-2077.816481</td>\n",
       "      <td>1.379089e-01</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>-2077.816285</td>\n",
       "      <td>1.381048e-01</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31</th>\n",
       "      <td>-2077.816284</td>\n",
       "      <td>1.381056e-01</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>32</th>\n",
       "      <td>-2077.815347</td>\n",
       "      <td>1.390425e-01</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>-2077.815342</td>\n",
       "      <td>1.390480e-01</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>-2077.815145</td>\n",
       "      <td>1.392451e-01</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>-2077.814290</td>\n",
       "      <td>1.400999e-01</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>-2077.807559</td>\n",
       "      <td>1.468304e-01</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>37</th>\n",
       "      <td>-2077.807552</td>\n",
       "      <td>1.468383e-01</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>38</th>\n",
       "      <td>-2077.807127</td>\n",
       "      <td>1.472626e-01</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>39</th>\n",
       "      <td>-2077.766475</td>\n",
       "      <td>1.879153e-01</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>40</th>\n",
       "      <td>-2077.766420</td>\n",
       "      <td>1.879702e-01</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>41</th>\n",
       "      <td>-2077.763621</td>\n",
       "      <td>1.907691e-01</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>42</th>\n",
       "      <td>-2077.763489</td>\n",
       "      <td>1.909009e-01</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>43</th>\n",
       "      <td>-2077.763480</td>\n",
       "      <td>1.909094e-01</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>44</th>\n",
       "      <td>-2077.666114</td>\n",
       "      <td>2.882755e-01</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "         energy    rel_energy\n",
       "0  -2077.954390  0.000000e+00\n",
       "1  -2077.954390  9.999894e-09\n",
       "2  -2077.954387  3.260000e-06\n",
       "3  -2077.904739  4.965116e-02\n",
       "4  -2077.904733  4.965666e-02\n",
       "5  -2077.903867  5.052263e-02\n",
       "6  -2077.903867  5.052302e-02\n",
       "7  -2077.903745  5.064452e-02\n",
       "8  -2077.902419  5.197119e-02\n",
       "9  -2077.901899  5.249087e-02\n",
       "10 -2077.901899  5.249126e-02\n",
       "11 -2077.901295  5.309470e-02\n",
       "12 -2077.886226  6.816392e-02\n",
       "13 -2077.886066  6.832363e-02\n",
       "14 -2077.873816  8.057348e-02\n",
       "15 -2077.871850  8.254028e-02\n",
       "16 -2077.871342  8.304758e-02\n",
       "17 -2077.871340  8.304971e-02\n",
       "18 -2077.868206  8.618360e-02\n",
       "19 -2077.868206  8.618428e-02\n",
       "20 -2077.867139  8.725046e-02\n",
       "21 -2077.866569  8.782112e-02\n",
       "22 -2077.866563  8.782704e-02\n",
       "23 -2077.835769  1.186211e-01\n",
       "24 -2077.835337  1.190529e-01\n",
       "25 -2077.835334  1.190561e-01\n",
       "26 -2077.834799  1.195913e-01\n",
       "27 -2077.817396  1.369943e-01\n",
       "28 -2077.817393  1.369973e-01\n",
       "29 -2077.816481  1.379089e-01\n",
       "30 -2077.816285  1.381048e-01\n",
       "31 -2077.816284  1.381056e-01\n",
       "32 -2077.815347  1.390425e-01\n",
       "33 -2077.815342  1.390480e-01\n",
       "34 -2077.815145  1.392451e-01\n",
       "35 -2077.814290  1.400999e-01\n",
       "36 -2077.807559  1.468304e-01\n",
       "37 -2077.807552  1.468383e-01\n",
       "38 -2077.807127  1.472626e-01\n",
       "39 -2077.766475  1.879153e-01\n",
       "40 -2077.766420  1.879702e-01\n",
       "41 -2077.763621  1.907691e-01\n",
       "42 -2077.763489  1.909009e-01\n",
       "43 -2077.763480  1.909094e-01\n",
       "44 -2077.666114  2.882755e-01"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "ed.parse_so_energy()\n",
    "ed.so_energy"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Parse the spin-free oscillators and the respective Einstein coefficients"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "      <th></th>\n",
       "      <th>nrow</th>\n",
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       "      <td>0</td>\n",
       "      <td>2</td>\n",
       "      <td>3.933130e-08</td>\n",
       "      <td>7.846762e-01</td>\n",
       "      <td>2.498241e+00</td>\n",
       "      <td>4.025564e-08</td>\n",
       "      <td>3.282917e+00</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>0</td>\n",
       "      <td>3</td>\n",
       "      <td>2.102329e-07</td>\n",
       "      <td>1.380900e-06</td>\n",
       "      <td>2.857155e-07</td>\n",
       "      <td>1.800309e+01</td>\n",
       "      <td>1.800309e+01</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>0</td>\n",
       "      <td>4</td>\n",
       "      <td>5.696867e-08</td>\n",
       "      <td>8.628428e+00</td>\n",
       "      <td>4.197526e+00</td>\n",
       "      <td>2.811387e-06</td>\n",
       "      <td>1.282596e+01</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>0</td>\n",
       "      <td>5</td>\n",
       "      <td>5.706843e-08</td>\n",
       "      <td>4.204379e+00</td>\n",
       "      <td>8.644959e+00</td>\n",
       "      <td>7.061455e-08</td>\n",
       "      <td>1.284934e+01</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>145</th>\n",
       "      <td>21</td>\n",
       "      <td>23</td>\n",
       "      <td>2.536118e-09</td>\n",
       "      <td>5.299360e-07</td>\n",
       "      <td>1.254916e-06</td>\n",
       "      <td>5.124162e-13</td>\n",
       "      <td>1.784852e-06</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>146</th>\n",
       "      <td>21</td>\n",
       "      <td>24</td>\n",
       "      <td>2.492648e-06</td>\n",
       "      <td>2.252458e+02</td>\n",
       "      <td>5.333962e+02</td>\n",
       "      <td>4.259893e-05</td>\n",
       "      <td>7.586421e+02</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>147</th>\n",
       "      <td>22</td>\n",
       "      <td>23</td>\n",
       "      <td>2.766291e-10</td>\n",
       "      <td>1.599847e-09</td>\n",
       "      <td>6.754759e-10</td>\n",
       "      <td>2.609615e-14</td>\n",
       "      <td>2.275349e-09</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>148</th>\n",
       "      <td>22</td>\n",
       "      <td>24</td>\n",
       "      <td>2.512245e-06</td>\n",
       "      <td>5.361555e+02</td>\n",
       "      <td>2.263767e+02</td>\n",
       "      <td>1.825265e-03</td>\n",
       "      <td>7.625340e+02</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>149</th>\n",
       "      <td>23</td>\n",
       "      <td>24</td>\n",
       "      <td>6.365324e-11</td>\n",
       "      <td>3.192207e-03</td>\n",
       "      <td>1.612189e-02</td>\n",
       "      <td>1.470600e-08</td>\n",
       "      <td>1.931411e-02</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>150 rows × 7 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "    nrow ncol         oscil           a_x           a_y           a_z  \\\n",
       "0      0    1  3.930999e-08  2.496945e+00  7.840636e-01  9.657002e-07   \n",
       "1      0    2  3.933130e-08  7.846762e-01  2.498241e+00  4.025564e-08   \n",
       "2      0    3  2.102329e-07  1.380900e-06  2.857155e-07  1.800309e+01   \n",
       "3      0    4  5.696867e-08  8.628428e+00  4.197526e+00  2.811387e-06   \n",
       "4      0    5  5.706843e-08  4.204379e+00  8.644959e+00  7.061455e-08   \n",
       "..   ...  ...           ...           ...           ...           ...   \n",
       "145   21   23  2.536118e-09  5.299360e-07  1.254916e-06  5.124162e-13   \n",
       "146   21   24  2.492648e-06  2.252458e+02  5.333962e+02  4.259893e-05   \n",
       "147   22   23  2.766291e-10  1.599847e-09  6.754759e-10  2.609615e-14   \n",
       "148   22   24  2.512245e-06  5.361555e+02  2.263767e+02  1.825265e-03   \n",
       "149   23   24  6.365324e-11  3.192207e-03  1.612189e-02  1.470600e-08   \n",
       "\n",
       "            a_tot  \n",
       "0    3.281010e+00  \n",
       "1    3.282917e+00  \n",
       "2    1.800309e+01  \n",
       "3    1.282596e+01  \n",
       "4    1.284934e+01  \n",
       "..            ...  \n",
       "145  1.784852e-06  \n",
       "146  7.586421e+02  \n",
       "147  2.275349e-09  \n",
       "148  7.625340e+02  \n",
       "149  1.931411e-02  \n",
       "\n",
       "[150 rows x 7 columns]"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "ed.parse_sf_oscillator()\n",
    "ed.sf_oscillator"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Parse the spin-orbit oscillators and the respective Einstein coefficients"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "      <th></th>\n",
       "      <th>nrow</th>\n",
       "      <th>ncol</th>\n",
       "      <th>oscil</th>\n",
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       "      <th>0</th>\n",
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       "      <td>2.343992e-30</td>\n",
       "      <td>2.347327e-23</td>\n",
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       "      <td>4.156324e-16</td>\n",
       "      <td>9.189764e-16</td>\n",
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       "      <td>5.394123e-08</td>\n",
       "      <td>8.279098e-01</td>\n",
       "      <td>1.537588e-01</td>\n",
       "      <td>3.290899e+00</td>\n",
       "      <td>4.272568e+00</td>\n",
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       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>0</td>\n",
       "      <td>4</td>\n",
       "      <td>1.236666e-08</td>\n",
       "      <td>1.529829e-01</td>\n",
       "      <td>8.254572e-01</td>\n",
       "      <td>1.313496e-03</td>\n",
       "      <td>9.797536e-01</td>\n",
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       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>0</td>\n",
       "      <td>5</td>\n",
       "      <td>9.356059e-08</td>\n",
       "      <td>4.234016e+00</td>\n",
       "      <td>1.078398e+00</td>\n",
       "      <td>2.360747e+00</td>\n",
       "      <td>7.673160e+00</td>\n",
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       "      <th>985</th>\n",
       "      <td>41</td>\n",
       "      <td>43</td>\n",
       "      <td>2.430109e-09</td>\n",
       "      <td>4.575384e-07</td>\n",
       "      <td>1.079441e-06</td>\n",
       "      <td>4.469775e-13</td>\n",
       "      <td>1.536979e-06</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>986</th>\n",
       "      <td>41</td>\n",
       "      <td>44</td>\n",
       "      <td>2.508080e-06</td>\n",
       "      <td>2.274764e+02</td>\n",
       "      <td>5.386792e+02</td>\n",
       "      <td>4.296662e-05</td>\n",
       "      <td>7.661557e+02</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>987</th>\n",
       "      <td>42</td>\n",
       "      <td>43</td>\n",
       "      <td>1.483332e-10</td>\n",
       "      <td>2.427076e-10</td>\n",
       "      <td>1.020911e-10</td>\n",
       "      <td>3.948815e-15</td>\n",
       "      <td>3.448027e-10</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>988</th>\n",
       "      <td>42</td>\n",
       "      <td>44</td>\n",
       "      <td>2.527732e-06</td>\n",
       "      <td>5.414604e+02</td>\n",
       "      <td>2.286106e+02</td>\n",
       "      <td>1.839430e-03</td>\n",
       "      <td>7.700729e+02</td>\n",
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       "    <tr>\n",
       "      <th>989</th>\n",
       "      <td>43</td>\n",
       "      <td>44</td>\n",
       "      <td>8.138990e-11</td>\n",
       "      <td>1.570466e-03</td>\n",
       "      <td>2.322060e-02</td>\n",
       "      <td>6.346128e-09</td>\n",
       "      <td>2.479108e-02</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>990 rows × 7 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "    nrow ncol         oscil           a_x           a_y           a_z  \\\n",
       "0      0    1  4.318828e-18  2.016091e-23  3.312361e-24  2.343992e-30   \n",
       "1      0    2  3.911798e-15  4.156324e-16  9.189764e-16  5.844245e-24   \n",
       "2      0    3  5.394123e-08  8.279098e-01  1.537588e-01  3.290899e+00   \n",
       "3      0    4  1.236666e-08  1.529829e-01  8.254572e-01  1.313496e-03   \n",
       "4      0    5  9.356059e-08  4.234016e+00  1.078398e+00  2.360747e+00   \n",
       "..   ...  ...           ...           ...           ...           ...   \n",
       "985   41   43  2.430109e-09  4.575384e-07  1.079441e-06  4.469775e-13   \n",
       "986   41   44  2.508080e-06  2.274764e+02  5.386792e+02  4.296662e-05   \n",
       "987   42   43  1.483332e-10  2.427076e-10  1.020911e-10  3.948815e-15   \n",
       "988   42   44  2.527732e-06  5.414604e+02  2.286106e+02  1.839430e-03   \n",
       "989   43   44  8.138990e-11  1.570466e-03  2.322060e-02  6.346128e-09   \n",
       "\n",
       "            a_tot  \n",
       "0    2.347327e-23  \n",
       "1    1.334609e-15  \n",
       "2    4.272568e+00  \n",
       "3    9.797536e-01  \n",
       "4    7.673160e+00  \n",
       "..            ...  \n",
       "985  1.536979e-06  \n",
       "986  7.661557e+02  \n",
       "987  3.448027e-10  \n",
       "988  7.700729e+02  \n",
       "989  2.479108e-02  \n",
       "\n",
       "[990 rows x 7 columns]"
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "ed.parse_so_oscillator()\n",
    "ed.so_oscillator"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [],
   "source": [
    "os.remove(decomp)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
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