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epassaro/gist:81737257b3deb6aaac5a1de287d3ecd8

Created March 11, 2025 14:04
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gistfile1.txt
{
"cells": [
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# CMFGEN levels and lines\n",
"---\n",
"\n",
"My approach is to do exactly the same I did for the Chianti levels and lines: try to mimic the table generated by `GFALLReader` for energy levels and lines."
]
},
{
"cell_type": "code",
"execution_count": 1,
"metadata": {},
"outputs": [],
"source": [
"import warnings\n",
"warnings.simplefilter('ignore') # Make this notebook easier to read"
]
},
{
"cell_type": "code",
"execution_count": 2,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
" ChiantiPy version 0.8.4 \n",
" found PyQt5 widgets\n",
" using PyQt5 widgets\n"
]
}
],
"source": [
"import numpy as np\n",
"import astropy.units as u\n",
"import astropy.constants as const\n",
"from carsus.io.kurucz import GFALLReader\n",
"from carsus.io.cmfgen import CMFGENEnergyLevelsParser, CMFGENOscillatorStrengthsParser"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"Let's make example tables for `Si I`, and `II`."
]
},
{
"cell_type": "code",
"execution_count": 3,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"[\u001b[1m carsus.io.kurucz.gfall\u001b[0m][\u001b[1;33mWARNING\u001b[0m] - A specific combination to identify unique levels from GFALL data has not been given. Defaulting to [\"energy\", \"j\"]. (\u001b[1mgfall.py\u001b[0m:86)\n"
]
}
],
"source": [
"gfall_reader = GFALLReader('Si 0-2', fname='/home/epassaro/Desktop/gfall.dat')"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"To avoid writing an interface module between `carsus` and CMFGEN database (some sort of `ChiantiPy`) my approach is to pass a list of tuples `(ion, parser)` as a parameter, for example:"
]
},
{
"cell_type": "code",
"execution_count": 4,
"metadata": {},
"outputs": [],
"source": [
"si_0_lvl = CMFGENEnergyLevelsParser('/home/epassaro/Desktop/tardis-sn/atomic_data/CMFGEN/atomic/SIL/I/23nov11/SiI_OSC')\n",
"si_0_osc = CMFGENOscillatorStrengthsParser('/home/epassaro/Desktop/tardis-sn/atomic_data/CMFGEN/atomic/SIL/I/23nov11/SiI_OSC')\n",
"\n",
"si_1_lvl = CMFGENEnergyLevelsParser('/home/epassaro/Desktop/tardis-sn/atomic_data/CMFGEN/atomic/SIL/II/16sep15/si2_osc_kurucz')\n",
"si_1_osc = CMFGENOscillatorStrengthsParser('/home/epassaro/Desktop/tardis-sn/atomic_data/CMFGEN/atomic/SIL/II/16sep15/si2_osc_kurucz')\n",
"\n",
"si_2_lvl = CMFGENEnergyLevelsParser('/home/epassaro/Desktop/tardis-sn/atomic_data/CMFGEN/atomic/SIL/III/5dec96b/osc_op_split_rev.dat')\n",
"si_2_osc = CMFGENOscillatorStrengthsParser('/home/epassaro/Desktop/tardis-sn/atomic_data/CMFGEN/atomic/SIL/III/5dec96b/osc_op_split_rev.dat')\n",
"\n",
"# This should work for now, a dict of dicts:\n",
"cmfgen_data = {'Si 0': {'levels': si_0_lvl, 'lines': si_0_osc}, \n",
" 'Si 1': {'levels': si_1_lvl, 'lines': si_1_osc},\n",
" 'Si 2': {'levels': si_2_lvl, 'lines': si_2_osc},}"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"## Quick note on _f_ values\n",
"\n",
"_Radiative Processes in Astrophysics_ by George B. Rybicki, Alan P. Lightman - Eq. 10.34:\n",
"\n",
"$ g_u A_{ul} = - \\frac{8 \\pi^2 e^2 \\nu_{ul}^{2}}{m c^3} g_u f_{ul} = \\frac{8 \\pi^2 e^2 \\nu_{ul}^{2}}{m c^3} g_l f_{lu} $\n",
"\n",
"$ g_u A_{ul} = \\frac{8 \\pi^2 e^2 \\nu_{ul}^{2}}{m c^3} g_l f_{lu} $\n",
"\n",
"$ g_u A_{ul} = \\frac{8 \\pi^2 e^2}{m c \\lambda_{ul}^{2}} g_l f_{lu} $\n",
"\n",
"$ g_u A_{ul} = \\frac{E_{pref}}{\\lambda_{ul}^2} g_l f_{lu} $\n",
"\n",
"$ f_{lu} = \\frac{g_u}{g_l}\\frac{A_{ul} \\lambda_{ul}^2}{E_{pref}} $"
]
},
{
"cell_type": "code",
"execution_count": 5,
"metadata": {},
"outputs": [],
"source": [
"levels = cmfgen_data['Si 1']['levels'].base\n",
"levels['atomic_number'] = 14\n",
"levels['ion_charge'] = 1\n",
"#levels['ID'] = levels['ID'].apply(np.abs) # Negative ID's (theoretical?)\n",
"levels = levels.set_index(['atomic_number', 'ion_charge', 'ID'])\n",
"\n",
"lines = cmfgen_data['Si 1']['lines'].base\n",
"lines['atomic_number'] = 14\n",
"lines['ion_charge'] = 1\n",
"lines = lines.set_index(['atomic_number', 'ion_charge', 'i', 'j'])"
]
},
{
"cell_type": "code",
"execution_count": 6,
"metadata": {},
"outputs": [],
"source": [
"si_levels_test = levels.loc[(14,1)]\n",
"si_lines_test = lines.loc[(14,1)]"
]
},
{
"cell_type": "code",
"execution_count": 7,
"metadata": {},
"outputs": [],
"source": [
"si_lines_test['g_lower'] = si_levels_test['g'].reindex(si_lines_test.index, level=0).values\n",
"si_lines_test['g_upper'] = si_levels_test['g'].reindex(si_lines_test.index, level=1).values\n",
"si_lines_test['energy_lower'] = si_levels_test['E(cm^-1)'].reindex(si_lines_test.index, level=0).values\n",
"si_lines_test['energy_upper'] = si_levels_test['E(cm^-1)'].reindex(si_lines_test.index, level=1).values"
]
},
{
"cell_type": "code",
"execution_count": 8,
"metadata": {},
"outputs": [],
"source": [
"si_lines_test = si_lines_test[['f', 'A', 'Lam(A)', 'energy_lower', 'energy_upper', 'g_lower', 'g_upper']]"
]
},
{
"cell_type": "code",
"execution_count": 9,
"metadata": {},
"outputs": [
{
"data": {
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" <td>92279.015</td>\n",
" <td>134213.63</td>\n",
" <td>135297.30</td>\n",
" <td>6.0</td>\n",
" <td>6.0</td>\n",
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" <th>157</th>\n",
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" <td>4.907000e-02</td>\n",
" <td>91754.062</td>\n",
" <td>134213.63</td>\n",
" <td>135303.50</td>\n",
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"<p>4196 rows × 7 columns</p>\n",
"</div>"
],
"text/plain": [
" f A Lam(A) energy_lower energy_upper \\\n",
"i j \n",
"1 3 5.741000e-06 7.023000e+03 2335.123 0.00 42824.29 \n",
" 4 3.564000e-08 2.191000e+01 2329.231 0.00 42932.62 \n",
" 6 7.638000e-04 7.793000e+05 1808.013 0.00 55309.35 \n",
" 8 1.279000e-01 3.661000e+08 1526.707 0.00 65500.47 \n",
" 9 1.062000e-01 4.162000e+08 1304.370 0.00 76665.35 \n",
"... ... ... ... ... ... \n",
"153 157 3.250000e-06 3.251000e+00 81665.986 134079.00 135303.50 \n",
"154 156 6.605000e-07 5.173000e-01 92279.015 134213.63 135297.30 \n",
" 157 4.129000e-08 4.907000e-02 91754.062 134213.63 135303.50 \n",
"155 156 7.673000e-06 5.243000e-01 255100.000 134905.28 135297.30 \n",
" 157 6.744000e-07 7.134000e-02 251100.000 134905.28 135303.50 \n",
"\n",
" g_lower g_upper \n",
"i j \n",
"1 3 2.0 2.0 \n",
" 4 2.0 4.0 \n",
" 6 2.0 4.0 \n",
" 8 2.0 2.0 \n",
" 9 2.0 2.0 \n",
"... ... ... \n",
"153 157 4.0 4.0 \n",
"154 156 6.0 6.0 \n",
" 157 6.0 4.0 \n",
"155 156 4.0 6.0 \n",
" 157 4.0 4.0 \n",
"\n",
"[4196 rows x 7 columns]"
]
},
"execution_count": 9,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"si_lines_test"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"I'll try to re-calculate _f_'s."
]
},
{
"cell_type": "code",
"execution_count": 10,
"metadata": {},
"outputs": [],
"source": [
"einstein_pf = 8*np.pi**2*const.e.gauss**2/(const.m_e.cgs*const.c).cgs"
]
},
{
"cell_type": "code",
"execution_count": 11,
"metadata": {},
"outputs": [],
"source": [
"si_lines_test['lambda'] = si_lines_test['Lam(A)']*u.angstrom.to('cm')\n",
"si_lines_test['f_check'] = si_lines_test['g_upper']*si_lines_test['A']/einstein_pf/si_lines_test['g_lower']\\\n",
" *(si_lines_test['lambda']**2)\n",
"si_lines_test = si_lines_test.drop(columns=['lambda'])"
]
},
{
"cell_type": "code",
"execution_count": 12,
"metadata": {},
"outputs": [
{
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"</div>"
],
"text/plain": [
" f A Lam(A) energy_lower energy_upper \\\n",
"i j \n",
"1 3 5.741000e-06 7.023000e+03 2335.123 0.00 42824.29 \n",
" 4 3.564000e-08 2.191000e+01 2329.231 0.00 42932.62 \n",
" 6 7.638000e-04 7.793000e+05 1808.013 0.00 55309.35 \n",
" 8 1.279000e-01 3.661000e+08 1526.707 0.00 65500.47 \n",
" 9 1.062000e-01 4.162000e+08 1304.370 0.00 76665.35 \n",
"... ... ... ... ... ... \n",
"153 157 3.250000e-06 3.251000e+00 81665.986 134079.00 135303.50 \n",
"154 156 6.605000e-07 5.173000e-01 92279.015 134213.63 135297.30 \n",
" 157 4.129000e-08 4.907000e-02 91754.062 134213.63 135303.50 \n",
"155 156 7.673000e-06 5.243000e-01 255100.000 134905.28 135297.30 \n",
" 157 6.744000e-07 7.134000e-02 251100.000 134905.28 135303.50 \n",
"\n",
" g_lower g_upper f_check \n",
"i j \n",
"1 3 2.0 2.0 5.741164e-06 \n",
" 4 2.0 4.0 3.564144e-08 \n",
" 6 2.0 4.0 7.638279e-04 \n",
" 8 2.0 2.0 1.279290e-01 \n",
" 9 2.0 2.0 1.061601e-01 \n",
"... ... ... ... \n",
"153 157 4.0 4.0 3.250552e-06 \n",
"154 156 6.0 6.0 6.603986e-07 \n",
" 157 6.0 4.0 4.128889e-08 \n",
"155 156 4.0 6.0 7.672728e-06 \n",
" 157 4.0 4.0 6.743484e-07 \n",
"\n",
"[4196 rows x 8 columns]"
]
},
"execution_count": 12,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"si_lines_test"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"## Write CMFGENReader class"
]
},
{
"cell_type": "code",
"execution_count": 13,
"metadata": {},
"outputs": [],
"source": [
"import pandas as pd\n",
"from carsus.util import parse_selected_species\n",
"\n",
"class CMFGENReader:\n",
" \"\"\" Docstring \"\"\"\n",
"\n",
" def __init__(self, data, priority=10):\n",
" \"\"\" Docstring \"\"\"\n",
"\n",
" self.priority = priority\n",
" self._get_levels_lines(data)\n",
" \n",
" def _get_levels_lines(self, data):\n",
" \"\"\" Docstring \"\"\"\n",
"\n",
" lvl_list = []\n",
" lns_list = []\n",
" for ion, parser in data.items():\n",
"\n",
" atomic_number = parse_selected_species(ion)[0][0]\n",
" ion_charge = parse_selected_species(ion)[0][1]\n",
" \n",
" lvl = parser['levels'].base\n",
" # some ID's have negative values (theoretical?)\n",
" lvl.loc[ lvl['ID'] < 0, 'method'] = 'theor'\n",
" lvl.loc[ lvl['ID'] > 0, 'method'] = 'meas'\n",
" lvl['ID'] = lvl['ID'].apply(np.abs)\n",
" lvl_id = lvl.set_index('ID')\n",
" lvl['atomic_number'] = atomic_number\n",
" lvl['ion_charge'] = ion_charge\n",
" lvl_list.append(lvl)\n",
"\n",
" lns = parser['lines'].base\n",
" lns = lns.set_index(['i', 'j'])\n",
" lns['energy_lower'] = lvl_id['E(cm^-1)'].reindex(lns.index, level=0).values\n",
" lns['energy_upper'] = lvl_id['E(cm^-1)'].reindex(lns.index, level=1).values\n",
" lns['g_lower'] = lvl_id['g'].reindex(lns.index, level=0).values\n",
" lns['g_upper'] = lvl_id['g'].reindex(lns.index, level=1).values\n",
" lns['j_lower'] = (lns['g_lower'] -1)/2\n",
" lns['j_upper'] = (lns['g_upper'] -1)/2\n",
" lns['atomic_number'] = atomic_number\n",
" lns['ion_charge'] = ion_charge\n",
" lns = lns.reset_index()\n",
" lns_list.append(lns)\n",
"\n",
" levels = pd.concat(lvl_list)\n",
" levels['priority'] = self.priority\n",
" levels = levels.reset_index(drop=False)\n",
" levels = levels.rename(columns={'Configuration': 'label', \n",
" 'E(cm^-1)': 'energy', \n",
" 'index': 'level_index'})\n",
" levels['j'] = (levels['g'] -1)/2\n",
" levels = levels.set_index(['atomic_number', 'ion_charge', 'level_index'])\n",
" levels = levels[['energy', 'j', 'label', 'method', 'priority']]\n",
" \n",
" lines = pd.concat(lns_list)\n",
" lines = lines.rename(columns={'Lam(A)': 'wavelength'})\n",
" lines['wavelength'] = lines['wavelength'].apply(lambda x: (x*u.AA).to('nm').value)\n",
" lines['level_index_lower'] = lines['i'] -1\n",
" lines['level_index_upper'] = lines['j'] -1\n",
" lines['gf'] = lines['f']*lines['g_lower']\n",
" lines = lines.set_index(['atomic_number', 'ion_charge', 'level_index_lower', 'level_index_upper'])\n",
" lines = lines[['energy_lower', 'energy_upper', 'gf', 'j_lower', 'j_upper', 'wavelength']]\n",
"\n",
" self.levels = levels\n",
" self.lines = lines\n",
"\n",
" return"
]
},
{
"cell_type": "code",
"execution_count": 14,
"metadata": {},
"outputs": [],
"source": [
"cmfgen_reader = CMFGENReader(cmfgen_data)"
]
},
{
"cell_type": "code",
"execution_count": 15,
"metadata": {},
"outputs": [
{
"data": {
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" <thead>\n",
" <tr style=\"text-align: right;\">\n",
" <th></th>\n",
" <th></th>\n",
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" <th>energy_upper</th>\n",
" <th>gf</th>\n",
" <th>j_lower</th>\n",
" <th>j_upper</th>\n",
" <th>wavelength</th>\n",
" </tr>\n",
" <tr>\n",
" <th>level_index_lower</th>\n",
" <th>level_index_upper</th>\n",
" <th></th>\n",
" <th></th>\n",
" <th></th>\n",
" <th></th>\n",
" <th></th>\n",
" <th></th>\n",
" </tr>\n",
" </thead>\n",
" <tbody>\n",
" <tr>\n",
" <th rowspan=\"5\" valign=\"top\">0</th>\n",
" <th>2</th>\n",
" <td>0.00</td>\n",
" <td>42824.29</td>\n",
" <td>1.148200e-05</td>\n",
" <td>0.5</td>\n",
" <td>0.5</td>\n",
" <td>233.5123</td>\n",
" </tr>\n",
" <tr>\n",
" <th>3</th>\n",
" <td>0.00</td>\n",
" <td>42932.62</td>\n",
" <td>7.128000e-08</td>\n",
" <td>0.5</td>\n",
" <td>1.5</td>\n",
" <td>232.9231</td>\n",
" </tr>\n",
" <tr>\n",
" <th>5</th>\n",
" <td>0.00</td>\n",
" <td>55309.35</td>\n",
" <td>1.527600e-03</td>\n",
" <td>0.5</td>\n",
" <td>1.5</td>\n",
" <td>180.8013</td>\n",
" </tr>\n",
" <tr>\n",
" <th>7</th>\n",
" <td>0.00</td>\n",
" <td>65500.47</td>\n",
" <td>2.558000e-01</td>\n",
" <td>0.5</td>\n",
" <td>0.5</td>\n",
" <td>152.6707</td>\n",
" </tr>\n",
" <tr>\n",
" <th>8</th>\n",
" <td>0.00</td>\n",
" <td>76665.35</td>\n",
" <td>2.124000e-01</td>\n",
" <td>0.5</td>\n",
" <td>0.5</td>\n",
" <td>130.4370</td>\n",
" </tr>\n",
" <tr>\n",
" <th>...</th>\n",
" <th>...</th>\n",
" <td>...</td>\n",
" <td>...</td>\n",
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" <td>...</td>\n",
" <td>...</td>\n",
" <td>...</td>\n",
" </tr>\n",
" <tr>\n",
" <th>152</th>\n",
" <th>156</th>\n",
" <td>134079.00</td>\n",
" <td>135303.50</td>\n",
" <td>1.300000e-05</td>\n",
" <td>1.5</td>\n",
" <td>1.5</td>\n",
" <td>8166.5986</td>\n",
" </tr>\n",
" <tr>\n",
" <th rowspan=\"2\" valign=\"top\">153</th>\n",
" <th>155</th>\n",
" <td>134213.63</td>\n",
" <td>135297.30</td>\n",
" <td>3.963000e-06</td>\n",
" <td>2.5</td>\n",
" <td>2.5</td>\n",
" <td>9227.9015</td>\n",
" </tr>\n",
" <tr>\n",
" <th>156</th>\n",
" <td>134213.63</td>\n",
" <td>135303.50</td>\n",
" <td>2.477400e-07</td>\n",
" <td>2.5</td>\n",
" <td>1.5</td>\n",
" <td>9175.4062</td>\n",
" </tr>\n",
" <tr>\n",
" <th rowspan=\"2\" valign=\"top\">154</th>\n",
" <th>155</th>\n",
" <td>134905.28</td>\n",
" <td>135297.30</td>\n",
" <td>3.069200e-05</td>\n",
" <td>1.5</td>\n",
" <td>2.5</td>\n",
" <td>25510.0000</td>\n",
" </tr>\n",
" <tr>\n",
" <th>156</th>\n",
" <td>134905.28</td>\n",
" <td>135303.50</td>\n",
" <td>2.697600e-06</td>\n",
" <td>1.5</td>\n",
" <td>1.5</td>\n",
" <td>25110.0000</td>\n",
" </tr>\n",
" </tbody>\n",
"</table>\n",
"<p>4196 rows × 6 columns</p>\n",
"</div>"
],
"text/plain": [
" energy_lower energy_upper gf \\\n",
"level_index_lower level_index_upper \n",
"0 2 0.00 42824.29 1.148200e-05 \n",
" 3 0.00 42932.62 7.128000e-08 \n",
" 5 0.00 55309.35 1.527600e-03 \n",
" 7 0.00 65500.47 2.558000e-01 \n",
" 8 0.00 76665.35 2.124000e-01 \n",
"... ... ... ... \n",
"152 156 134079.00 135303.50 1.300000e-05 \n",
"153 155 134213.63 135297.30 3.963000e-06 \n",
" 156 134213.63 135303.50 2.477400e-07 \n",
"154 155 134905.28 135297.30 3.069200e-05 \n",
" 156 134905.28 135303.50 2.697600e-06 \n",
"\n",
" j_lower j_upper wavelength \n",
"level_index_lower level_index_upper \n",
"0 2 0.5 0.5 233.5123 \n",
" 3 0.5 1.5 232.9231 \n",
" 5 0.5 1.5 180.8013 \n",
" 7 0.5 0.5 152.6707 \n",
" 8 0.5 0.5 130.4370 \n",
"... ... ... ... \n",
"152 156 1.5 1.5 8166.5986 \n",
"153 155 2.5 2.5 9227.9015 \n",
" 156 2.5 1.5 9175.4062 \n",
"154 155 1.5 2.5 25510.0000 \n",
" 156 1.5 1.5 25110.0000 \n",
"\n",
"[4196 rows x 6 columns]"
]
},
"execution_count": 15,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"cmfgen_reader.lines.loc[14,1]"
]
},
{
"cell_type": "code",
"execution_count": 16,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"[\u001b[1m carsus.io.kurucz.gfall\u001b[0m][\u001b[1;37mINFO\u001b[0m] - Parsing GFALL: /home/epassaro/Desktop/gfall.dat (\u001b[1mgfall.py\u001b[0m:137)\n",
"[\u001b[1m carsus.io.kurucz.gfall\u001b[0m][\u001b[1;37mINFO\u001b[0m] - Extracting line data: atomic_number, ion_charge, energy_lower, j_lower, energy_upper, j_upper, wavelength, loggf. (\u001b[1mgfall.py\u001b[0m:341)\n"
]
},
{
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" <th>energy_upper</th>\n",
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" <th>j_lower</th>\n",
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" <tr>\n",
" <th rowspan=\"5\" valign=\"top\">0.0</th>\n",
" <th>2.0</th>\n",
" <td>0.00</td>\n",
" <td>42824.29</td>\n",
" <td>1.819701e-05</td>\n",
" <td>0.5</td>\n",
" <td>0.5</td>\n",
" <td>233.4407</td>\n",
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" <tr>\n",
" <th>3.0</th>\n",
" <td>0.00</td>\n",
" <td>42932.62</td>\n",
" <td>6.165950e-10</td>\n",
" <td>0.5</td>\n",
" <td>1.5</td>\n",
" <td>232.8517</td>\n",
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" <tr>\n",
" <th>5.0</th>\n",
" <td>0.00</td>\n",
" <td>55309.35</td>\n",
" <td>7.943282e-03</td>\n",
" <td>0.5</td>\n",
" <td>1.5</td>\n",
" <td>180.8013</td>\n",
" </tr>\n",
" <tr>\n",
" <th>7.0</th>\n",
" <td>0.00</td>\n",
" <td>65500.47</td>\n",
" <td>2.582260e-01</td>\n",
" <td>0.5</td>\n",
" <td>0.5</td>\n",
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" <tr>\n",
" <th>8.0</th>\n",
" <td>0.00</td>\n",
" <td>76665.35</td>\n",
" <td>3.775722e-01</td>\n",
" <td>0.5</td>\n",
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" <tr>\n",
" <th rowspan=\"3\" valign=\"top\">105.0</th>\n",
" <th>129.0</th>\n",
" <td>134905.28</td>\n",
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" <td>2.511886e+00</td>\n",
" <td>1.5</td>\n",
" <td>2.5</td>\n",
" <td>549.6507</td>\n",
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" <td>153184.30</td>\n",
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" <th>131.0</th>\n",
" <td>134905.28</td>\n",
" <td>153233.30</td>\n",
" <td>1.584893e-01</td>\n",
" <td>1.5</td>\n",
" <td>0.5</td>\n",
" <td>545.4611</td>\n",
" </tr>\n",
" <tr>\n",
" <th>106.0</th>\n",
" <th>138.0</th>\n",
" <td>135297.30</td>\n",
" <td>155665.90</td>\n",
" <td>5.011872e-02</td>\n",
" <td>2.5</td>\n",
" <td>3.5</td>\n",
" <td>490.8147</td>\n",
" </tr>\n",
" <tr>\n",
" <th>107.0</th>\n",
" <th>134.0</th>\n",
" <td>135303.50</td>\n",
" <td>155571.70</td>\n",
" <td>2.511886e-01</td>\n",
" <td>1.5</td>\n",
" <td>2.5</td>\n",
" <td>493.2460</td>\n",
" </tr>\n",
" </tbody>\n",
"</table>\n",
"<p>919 rows × 6 columns</p>\n",
"</div>"
],
"text/plain": [
" energy_lower energy_upper gf \\\n",
"level_index_lower level_index_upper \n",
"0.0 2.0 0.00 42824.29 1.819701e-05 \n",
" 3.0 0.00 42932.62 6.165950e-10 \n",
" 5.0 0.00 55309.35 7.943282e-03 \n",
" 7.0 0.00 65500.47 2.582260e-01 \n",
" 8.0 0.00 76665.35 3.775722e-01 \n",
"... ... ... ... \n",
"105.0 129.0 134905.28 153093.60 2.511886e+00 \n",
" 130.0 134905.28 153184.30 1.258925e+00 \n",
" 131.0 134905.28 153233.30 1.584893e-01 \n",
"106.0 138.0 135297.30 155665.90 5.011872e-02 \n",
"107.0 134.0 135303.50 155571.70 2.511886e-01 \n",
"\n",
" j_lower j_upper wavelength \n",
"level_index_lower level_index_upper \n",
"0.0 2.0 0.5 0.5 233.4407 \n",
" 3.0 0.5 1.5 232.8517 \n",
" 5.0 0.5 1.5 180.8013 \n",
" 7.0 0.5 0.5 152.6707 \n",
" 8.0 0.5 0.5 130.4370 \n",
"... ... ... ... \n",
"105.0 129.0 1.5 2.5 549.6507 \n",
" 130.0 1.5 1.5 546.9233 \n",
" 131.0 1.5 0.5 545.4611 \n",
"106.0 138.0 2.5 3.5 490.8147 \n",
"107.0 134.0 1.5 2.5 493.2460 \n",
"\n",
"[919 rows x 6 columns]"
]
},
"execution_count": 16,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"gfall_reader.lines.loc[14,1].sort_values(by=['level_index_lower','level_index_upper'])"
]
},
{
"cell_type": "code",
"execution_count": 17,
"metadata": {},
"outputs": [
{
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" <th>196</th>\n",
" <td>63257.586000</td>\n",
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" <td>theor</td>\n",
" <td>10</td>\n",
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" <tr>\n",
" <th>199</th>\n",
" <td>63446.059000</td>\n",
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" <td>theor</td>\n",
" <td>10</td>\n",
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" <tr>\n",
" <th>200</th>\n",
" <td>63447.654000</td>\n",
" <td>3.0</td>\n",
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" <td>theor</td>\n",
" <td>10</td>\n",
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" <th rowspan=\"5\" valign=\"top\">1</th>\n",
" <th>138</th>\n",
" <td>131188.819452</td>\n",
" <td>675.5</td>\n",
" <td>3s2_26w_2W</td>\n",
" <td>theor</td>\n",
" <td>10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>139</th>\n",
" <td>131236.026570</td>\n",
" <td>728.5</td>\n",
" <td>3s2_27w_2W</td>\n",
" <td>theor</td>\n",
" <td>10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>140</th>\n",
" <td>131278.266670</td>\n",
" <td>783.5</td>\n",
" <td>3s2_28w_2W</td>\n",
" <td>theor</td>\n",
" <td>10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>141</th>\n",
" <td>131316.212901</td>\n",
" <td>840.5</td>\n",
" <td>3s2_29w_2W</td>\n",
" <td>theor</td>\n",
" <td>10</td>\n",
" </tr>\n",
" <tr>\n",
" <th>142</th>\n",
" <td>131350.428122</td>\n",
" <td>899.5</td>\n",
" <td>3s2_30w_2W</td>\n",
" <td>theor</td>\n",
" <td>10</td>\n",
" </tr>\n",
" </tbody>\n",
"</table>\n",
"<p>225 rows × 5 columns</p>\n",
"</div>"
],
"text/plain": [
" energy j \\\n",
"atomic_number ion_charge level_index \n",
"14 0 192 63165.238000 1.0 \n",
" 193 63179.346000 1.0 \n",
" 196 63257.586000 0.0 \n",
" 199 63446.059000 1.0 \n",
" 200 63447.654000 3.0 \n",
"... ... ... \n",
" 1 138 131188.819452 675.5 \n",
" 139 131236.026570 728.5 \n",
" 140 131278.266670 783.5 \n",
" 141 131316.212901 840.5 \n",
" 142 131350.428122 899.5 \n",
"\n",
" label method \\\n",
"atomic_number ion_charge level_index \n",
"14 0 192 3s2_3p(2P)8p_(1/2,1/2)e[1] theor \n",
" 193 3s2_3p(2P)8p_(1/2,3/2)e[1] theor \n",
" 196 3s2_3p_8p_3Pe[0] theor \n",
" 199 3s2_3p(2P)8p_(3/2,3/2)e[1] theor \n",
" 200 3s2_3p_8p_3De[3] theor \n",
"... ... ... \n",
" 1 138 3s2_26w_2W theor \n",
" 139 3s2_27w_2W theor \n",
" 140 3s2_28w_2W theor \n",
" 141 3s2_29w_2W theor \n",
" 142 3s2_30w_2W theor \n",
"\n",
" priority \n",
"atomic_number ion_charge level_index \n",
"14 0 192 10 \n",
" 193 10 \n",
" 196 10 \n",
" 199 10 \n",
" 200 10 \n",
"... ... \n",
" 1 138 10 \n",
" 139 10 \n",
" 140 10 \n",
" 141 10 \n",
" 142 10 \n",
"\n",
"[225 rows x 5 columns]"
]
},
"execution_count": 17,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"cmfgen_reader.levels.loc[ cmfgen_reader.levels['method'] == 'theor' ]"
]
},
{
"cell_type": "code",
"execution_count": 18,
"metadata": {},
"outputs": [
{
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" <td>0.0</td>\n",
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" <td>0.000</td>\n",
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" <td>0.007551</td>\n",
" <td>0.0</td>\n",
" <td>1.0</td>\n",
" <td>187.3103</td>\n",
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" <td>259944.675000</td>\n",
" <td>1.249920</td>\n",
" <td>10.0</td>\n",
" <td>13.0</td>\n",
" <td>589500.0000</td>\n",
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" <th>143</th>\n",
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" <td>2.166300</td>\n",
" <td>4.0</td>\n",
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],
"text/plain": [
" energy_lower \\\n",
"atomic_number ion_charge level_index_lower level_index_upper \n",
"14 0 0 7 0.000 \n",
" 9 0.000 \n",
" 10 0.000 \n",
" 27 0.000 \n",
" 31 0.000 \n",
"... ... \n",
" 2 137 140 258468.937 \n",
" 139 141 259647.332 \n",
" 141 144 259927.712 \n",
" 143 146 259943.677 \n",
" 144 145 259944.675 \n",
"\n",
" energy_upper \\\n",
"atomic_number ion_charge level_index_lower level_index_upper \n",
"14 0 0 7 39760.285000 \n",
" 9 40991.884000 \n",
" 10 45276.188000 \n",
" 27 50566.397000 \n",
" 31 53387.334000 \n",
"... ... \n",
" 2 137 140 259826.935000 \n",
" 139 141 259927.712000 \n",
" 141 144 259944.675000 \n",
" 143 146 260263.134788 \n",
" 144 145 260263.134688 \n",
"\n",
" gf \\\n",
"atomic_number ion_charge level_index_lower level_index_upper \n",
"14 0 0 7 0.314770 \n",
" 9 0.002924 \n",
" 10 0.086298 \n",
" 27 0.050933 \n",
" 31 0.007551 \n",
"... ... \n",
" 2 137 140 8.250000 \n",
" 139 141 17.205000 \n",
" 141 144 1.249920 \n",
" 143 146 2.166300 \n",
" 144 145 6.498900 \n",
"\n",
" j_lower \\\n",
"atomic_number ion_charge level_index_lower level_index_upper \n",
"14 0 0 7 0.0 \n",
" 9 0.0 \n",
" 10 0.0 \n",
" 27 0.0 \n",
" 31 0.0 \n",
"... ... \n",
" 2 137 140 1.0 \n",
" 139 141 7.0 \n",
" 141 144 10.0 \n",
" 143 146 4.0 \n",
" 144 145 13.0 \n",
"\n",
" j_upper \\\n",
"atomic_number ion_charge level_index_lower level_index_upper \n",
"14 0 0 7 1.0 \n",
" 9 1.0 \n",
" 10 1.0 \n",
" 27 1.0 \n",
" 31 1.0 \n",
"... ... \n",
" 2 137 140 2.0 \n",
" 139 141 10.0 \n",
" 141 144 13.0 \n",
" 143 146 37.0 \n",
" 144 145 112.0 \n",
"\n",
" wavelength \n",
"atomic_number ion_charge level_index_lower level_index_upper \n",
"14 0 0 7 251.4316 \n",
" 9 243.8768 \n",
" 10 220.7978 \n",
" 27 197.7598 \n",
" 31 187.3103 \n",
"... ... \n",
" 2 137 140 7363.7811 \n",
" 139 141 35670.0000 \n",
" 141 144 589500.0000 \n",
" 143 146 31300.0000 \n",
" 144 145 31400.0000 \n",
"\n",
"[27626 rows x 6 columns]"
]
},
"execution_count": 18,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"cmfgen_reader.lines"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"---\n",
"## Notes\n",
"\n",
"Should be a good idea assert if `i-j` values in oscillator strengths table match with energy levels labels."
]
}
],
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