reaction_energies.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "import numpy as np\n",
    "import pandas as pd\n",
    "import re"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "data_text = \\\n",
    "\"\"\"ts\\_1over2 & 27 & 44 & 9.81 & 154 & -5413.3549  & 20.32 m & 34.11 s &$-5413.3552\\pm0.0001$&{92 [82,103]} \\\\  %FCIDUMP.24\n",
    "rc & 32 & 50 & 13.05 & 437 &  -5412.0367 & 2.31 h  & 4.79 m &{\\color{red}$-5412.0373\\pm0.0001$}&{\\color{red}299 [202,457]}  \\\\  %FCIDUMP.20\n",
    "pc & 32 & 50 & 13.05 & 449 &  -5413.1870 &  4.51 h & 8.19 m & $-5413.1876\\pm0.0001$ & 332 [315,349] \\\\  %FCIDUMP.26\n",
    "2 & 33 & 50 & 14.29 & 856 & -5411.9974  &  23.93 h & 41.67 m &$-5411.9980\\pm0.0001$&583 [550,619]  \\\\  %FCIDUMP.28\n",
    "2${}^*$ & 52 & 74 & 19.85 & 530 & -5412.0364  &  1.79 d & 1.19 h &$-5412.0446\\pm0.0003$&{ 6434 [6089,6803]}  \\\\  %FCIDUMP.29\n",
    "ts\\_1over2${}^*$ & 51 & 74 & 24.22 & 583 &  -5413.4598 & 2.15 d & 1.42 h &$-5413.4663\\pm0.0011$&4076 [3819,4354]    \\\\  %FCIDUMP.25\n",
    "rc${}^*$ & 51 & 74 & 24.22 & 583 & -5412.0839  & 1.82 d & 1.27 h &$-5412.0898\\pm0.0008$& 4126 [3777,4516] \\\\  %FCIDUMP.21\n",
    "pc${}^*$ & 51 & 74 & 24.22 & 481 & -5413.2293  &  1.10 d & 48.20 m &$-5413.2366\\pm0.0006$& 4888 [4638,5156]  \\\\  %FCIDUMP.27\n",
    "mo\\_n2- &33&46&15.93&1558&-8694.2886&3.82 d& 2.76 h& $-8694.2897\\pm0.0001$ &  1655 [1519,1805]\\\\  %FCIDUMP.9, Orig\n",
    "% mo\\_n2- &33&46&15.93&&&& & $-8694.2890\\pm0.0002$ &  {\\color{red}1006 [762,1344]}\\\\  %FCIDUMP.9, Reverse Schedule, Quadratic approach?\n",
    "% mo\\_n2- &33&46&15.93&1558&-8694.28954&& & $-8694.28977\\pm0.00002$ &  {\\color{red}560 [536,585]}\\\\  %FCIDUMP.9, Reverse Schedule, Fiedler, slight Quadratic approach?\n",
    "mo\\_n2&33&45&16.25&878&-8694.0684&1.28 d&54.88 m& $-8694.0759\\pm0.0007$ &  6502 [6090,6949]  \\\\  %FCIDUMP.12, Orig\n",
    "% mo\\_n2&33&45&16.25&878&-8694.0684&1.28 d&54.88 m& $-8694.0735\\pm0.0003$ &  3316 [2900,3804]  \\\\  %FCIDUMP.12, Reverse Schedule\n",
    "% fecp2\\_s0&46&58&24.49&599&-1647.2670&1.50 d&1.06 h& $\\pm$ &  []  \\\\  %FCIDUMP.11, Orig\n",
    "fecp2\\_s0&46&58&24.49&544&-1647.3037&&& $-1647.3222\\pm0.0022$ & {\\color{red}13133 [11589,14930]}  \\\\  %FCIDUMP.11, Reverse Schedule, Fiedler\n",
    "fecp2+\\_s0.5&46&57&24.69&599&-1647.0880&1.63 d&1.15 h& $-1647.1110\\pm0.0023$ & 8413 [7301,9735] \\\\   %FCIDUMP.10, Orig\n",
    "% fecp2+\\_s0.5&46&57&24.69&599&-1647.0880&1.63 d&1.15 h& $-1647.0953\\pm0.0017$ & 1836 [1723,1958] \\\\   %FCIDUMP.10, Reverse Schedule\n",
    "% fecp2+\\_s0.5&46&57&24.69&495&-1647.1222&&& $-1647.1347\\pm0.00258$ & 3286 [2483,4423] \\\\ \\hline  %FCIDUMP.10, Reverse Schedule, Fiedler\n",
    "4a &  24 &  39 &    8.44 &             325 &  -5103.5570 &             2.06 & &  -5103.5570 $\\pm$ 0.0000 &        15 [3, 27] \\\\   %FCIDUMP.30\n",
    "4a &  43 &  63 &   19.85 &             825 &  -5103.8866 &           684.52 &&  -5103.8879 $\\pm$ 0.0001 &  1036 [972, 1100] \\\\   %FCIDUMP.31\n",
    "pc- &  55 &  75 &   27.92 &             450 &  -5409.4560 &           292.19 &&  -5409.4660 $\\pm$ 0.0033 &  2279 [544, 4014] \\\\   %FCIDUMP.22\n",
    "I &  56 &  77 &   28.32 &             450 &  -5411.4060 &           298.16 &&  -5411.4111 $\\pm$ 0.0011 &   939 [743, 1135] \\\\   %FCIDUMP.18\n",
    "ts\\_1over4a &  56 &  75 &   28.89 &             450 &  -5409.5595 &           327.62 &&  -5409.5751 $\\pm$ 0.0033 & 2454 [2052, 2856] \\\\   %FCIDUMP.16\n",
    "1\\_lut\\_react &  69 &  90 &   36.73 &             450 & -12049.6523 &           610.05 && -12049.6675 $\\pm$ 0.0015 & 2565 [1684, 3446] \\\\   %FCIDUMP.15\n",
    "1\\_lut\\_prod &  70 &  90 &   37.62 &             420 & -12049.6887 &           536.21 && -12049.6973 $\\pm$ 0.0015 &  1254 [894, 1614] \\\\   %FCIDUMP.14\n",
    "1\\_lut\\_ts &  70 &  90 &   37.62 &             420 & -12049.6495 &           539.38 && -12049.6574 $\\pm$ 0.0008 & 1098 [1017, 1179] \\\\   %FCIDUMP.13\n",
    "pc- &  73 &  99 &   37.77 &             400 &  -5409.5811 &           688.88 &&  -5409.5889 $\\pm$ 0.0022 &  1094 [726, 1462] \\\\   %FCIDUMP.23\n",
    "I &  75 & 101 &   39.13 &             400 &  -5411.4342 &           651.14 &&  -5411.4404 $\\pm$ 0.0019 &   978 [748, 1208] \\\\   %FCIDUMP.19\n",
    "\"\"\""
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'ts\\\\_1over2 & 27 & 44 & 9.81 & 154 & -5413.3549  & 20.32 m & 34.11 s &$-5413.3552\\\\pm0.0001$&{92 [82,103]} \\\\  %FCIDUMP.24\\nrc & 32 & 50 & 13.05 & 437 &  -5412.0367 & 2.31 h  & 4.79 m &{\\\\color{red}$-5412.0373\\\\pm0.0001$}&{\\\\color{red}299 [202,457]}  \\\\  %FCIDUMP.20\\npc & 32 & 50 & 13.05 & 449 &  -5413.1870 &  4.51 h & 8.19 m & $-5413.1876\\\\pm0.0001$ & 332 [315,349] \\\\  %FCIDUMP.26\\n2 & 33 & 50 & 14.29 & 856 & -5411.9974  &  23.93 h & 41.67 m &$-5411.9980\\\\pm0.0001$&583 [550,619]  \\\\  %FCIDUMP.28\\n2${}^*$ & 52 & 74 & 19.85 & 530 & -5412.0364  &  1.79 d & 1.19 h &$-5412.0446\\\\pm0.0003$&{ 6434 [6089,6803]}  \\\\  %FCIDUMP.29\\nts\\\\_1over2${}^*$ & 51 & 74 & 24.22 & 583 &  -5413.4598 & 2.15 d & 1.42 h &$-5413.4663\\\\pm0.0011$&4076 [3819,4354]    \\\\  %FCIDUMP.25\\nrc${}^*$ & 51 & 74 & 24.22 & 583 & -5412.0839  & 1.82 d & 1.27 h &$-5412.0898\\\\pm0.0008$& 4126 [3777,4516] \\\\  %FCIDUMP.21\\npc${}^*$ & 51 & 74 & 24.22 & 481 & -5413.2293  &  1.10 d & 48.20 m &$-5413.2366\\\\pm0.0006$& 4888 [4638,5156]  \\\\  %FCIDUMP.27\\nmo\\\\_n2- &33&46&15.93&1558&-8694.2886&3.82 d& 2.76 h& $-8694.2897\\\\pm0.0001$ &  1655 [1519,1805]\\\\  %FCIDUMP.9, Orig\\n% mo\\\\_n2- &33&46&15.93&&&& & $-8694.2890\\\\pm0.0002$ &  {\\\\color{red}1006 [762,1344]}\\\\  %FCIDUMP.9, Reverse Schedule, Quadratic approach?\\n% mo\\\\_n2- &33&46&15.93&1558&-8694.28954&& & $-8694.28977\\\\pm0.00002$ &  {\\\\color{red}560 [536,585]}\\\\  %FCIDUMP.9, Reverse Schedule, Fiedler, slight Quadratic approach?\\nmo\\\\_n2&33&45&16.25&878&-8694.0684&1.28 d&54.88 m& $-8694.0759\\\\pm0.0007$ &  6502 [6090,6949]  \\\\  %FCIDUMP.12, Orig\\n% mo\\\\_n2&33&45&16.25&878&-8694.0684&1.28 d&54.88 m& $-8694.0735\\\\pm0.0003$ &  3316 [2900,3804]  \\\\  %FCIDUMP.12, Reverse Schedule\\n% fecp2\\\\_s0&46&58&24.49&599&-1647.2670&1.50 d&1.06 h& $\\\\pm$ &  []  \\\\  %FCIDUMP.11, Orig\\nfecp2\\\\_s0&46&58&24.49&544&-1647.3037&&& $-1647.3222\\\\pm0.0022$ & {\\\\color{red}13133 [11589,14930]}  \\\\  %FCIDUMP.11, Reverse Schedule, Fiedler\\nfecp2+\\\\_s0.5&46&57&24.69&599&-1647.0880&1.63 d&1.15 h& $-1647.1110\\\\pm0.0023$ & 8413 [7301,9735] \\\\   %FCIDUMP.10, Orig\\n% fecp2+\\\\_s0.5&46&57&24.69&599&-1647.0880&1.63 d&1.15 h& $-1647.0953\\\\pm0.0017$ & 1836 [1723,1958] \\\\   %FCIDUMP.10, Reverse Schedule\\n% fecp2+\\\\_s0.5&46&57&24.69&495&-1647.1222&&& $-1647.1347\\\\pm0.00258$ & 3286 [2483,4423] \\\\ \\\\hline  %FCIDUMP.10, Reverse Schedule, Fiedler\\n4a &  24 &  39 &    8.44 &             325 &  -5103.5570 &             2.06 & &  -5103.5570 $\\\\pm$ 0.0000 &        15 [3, 27] \\\\   %FCIDUMP.30\\n4a &  43 &  63 &   19.85 &             825 &  -5103.8866 &           684.52 &&  -5103.8879 $\\\\pm$ 0.0001 &  1036 [972, 1100] \\\\   %FCIDUMP.31\\npc- &  55 &  75 &   27.92 &             450 &  -5409.4560 &           292.19 &&  -5409.4660 $\\\\pm$ 0.0033 &  2279 [544, 4014] \\\\   %FCIDUMP.22\\nI &  56 &  77 &   28.32 &             450 &  -5411.4060 &           298.16 &&  -5411.4111 $\\\\pm$ 0.0011 &   939 [743, 1135] \\\\   %FCIDUMP.18\\nts\\\\_1over4a &  56 &  75 &   28.89 &             450 &  -5409.5595 &           327.62 &&  -5409.5751 $\\\\pm$ 0.0033 & 2454 [2052, 2856] \\\\   %FCIDUMP.16\\n1\\\\_lut\\\\_react &  69 &  90 &   36.73 &             450 & -12049.6523 &           610.05 && -12049.6675 $\\\\pm$ 0.0015 & 2565 [1684, 3446] \\\\   %FCIDUMP.15\\n1\\\\_lut\\\\_prod &  70 &  90 &   37.62 &             420 & -12049.6887 &           536.21 && -12049.6973 $\\\\pm$ 0.0015 &  1254 [894, 1614] \\\\   %FCIDUMP.14\\n1\\\\_lut\\\\_ts &  70 &  90 &   37.62 &             420 & -12049.6495 &           539.38 && -12049.6574 $\\\\pm$ 0.0008 & 1098 [1017, 1179] \\\\   %FCIDUMP.13\\npc- &  73 &  99 &   37.77 &             400 &  -5409.5811 &           688.88 &&  -5409.5889 $\\\\pm$ 0.0022 &  1094 [726, 1462] \\\\   %FCIDUMP.23\\nI &  75 & 101 &   39.13 &             400 &  -5411.4342 &           651.14 &&  -5411.4404 $\\\\pm$ 0.0019 &   978 [748, 1208] \\\\   %FCIDUMP.19\\n'"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "data_text"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "ts\\_1over2 & 27 & 44 & 9.81 & 154 & -5413.3549  & 20.32 m & 34.11 s &$-5413.3552\\pm0.0001$&{92 [82,103]} \\  %FCIDUMP.24\n",
      "rc & 32 & 50 & 13.05 & 437 &  -5412.0367 & 2.31 h  & 4.79 m &{\\color{red}$-5412.0373\\pm0.0001$}&{\\color{red}299 [202,457]}  \\  %FCIDUMP.20\n",
      "pc & 32 & 50 & 13.05 & 449 &  -5413.1870 &  4.51 h & 8.19 m & $-5413.1876\\pm0.0001$ & 332 [315,349] \\  %FCIDUMP.26\n",
      "2 & 33 & 50 & 14.29 & 856 & -5411.9974  &  23.93 h & 41.67 m &$-5411.9980\\pm0.0001$&583 [550,619]  \\  %FCIDUMP.28\n",
      "2${}^*$ & 52 & 74 & 19.85 & 530 & -5412.0364  &  1.79 d & 1.19 h &$-5412.0446\\pm0.0003$&{ 6434 [6089,6803]}  \\  %FCIDUMP.29\n",
      "ts\\_1over2${}^*$ & 51 & 74 & 24.22 & 583 &  -5413.4598 & 2.15 d & 1.42 h &$-5413.4663\\pm0.0011$&4076 [3819,4354]    \\  %FCIDUMP.25\n",
      "rc${}^*$ & 51 & 74 & 24.22 & 583 & -5412.0839  & 1.82 d & 1.27 h &$-5412.0898\\pm0.0008$& 4126 [3777,4516] \\  %FCIDUMP.21\n",
      "pc${}^*$ & 51 & 74 & 24.22 & 481 & -5413.2293  &  1.10 d & 48.20 m &$-5413.2366\\pm0.0006$& 4888 [4638,5156]  \\  %FCIDUMP.27\n",
      "mo\\_n2- &33&46&15.93&1558&-8694.2886&3.82 d& 2.76 h& $-8694.2897\\pm0.0001$ &  1655 [1519,1805]\\  %FCIDUMP.9, Orig\n",
      "% mo\\_n2- &33&46&15.93&&&& & $-8694.2890\\pm0.0002$ &  {\\color{red}1006 [762,1344]}\\  %FCIDUMP.9, Reverse Schedule, Quadratic approach?\n",
      "% mo\\_n2- &33&46&15.93&1558&-8694.28954&& & $-8694.28977\\pm0.00002$ &  {\\color{red}560 [536,585]}\\  %FCIDUMP.9, Reverse Schedule, Fiedler, slight Quadratic approach?\n",
      "mo\\_n2&33&45&16.25&878&-8694.0684&1.28 d&54.88 m& $-8694.0759\\pm0.0007$ &  6502 [6090,6949]  \\  %FCIDUMP.12, Orig\n",
      "% mo\\_n2&33&45&16.25&878&-8694.0684&1.28 d&54.88 m& $-8694.0735\\pm0.0003$ &  3316 [2900,3804]  \\  %FCIDUMP.12, Reverse Schedule\n",
      "% fecp2\\_s0&46&58&24.49&599&-1647.2670&1.50 d&1.06 h& $\\pm$ &  []  \\  %FCIDUMP.11, Orig\n",
      "fecp2\\_s0&46&58&24.49&544&-1647.3037&&& $-1647.3222\\pm0.0022$ & {\\color{red}13133 [11589,14930]}  \\  %FCIDUMP.11, Reverse Schedule, Fiedler\n",
      "fecp2+\\_s0.5&46&57&24.69&599&-1647.0880&1.63 d&1.15 h& $-1647.1110\\pm0.0023$ & 8413 [7301,9735] \\   %FCIDUMP.10, Orig\n",
      "% fecp2+\\_s0.5&46&57&24.69&599&-1647.0880&1.63 d&1.15 h& $-1647.0953\\pm0.0017$ & 1836 [1723,1958] \\   %FCIDUMP.10, Reverse Schedule\n",
      "% fecp2+\\_s0.5&46&57&24.69&495&-1647.1222&&& $-1647.1347\\pm0.00258$ & 3286 [2483,4423] \\ \\hline  %FCIDUMP.10, Reverse Schedule, Fiedler\n",
      "4a &  24 &  39 &    8.44 &             325 &  -5103.5570 &             2.06 & &  -5103.5570 $\\pm$ 0.0000 &        15 [3, 27] \\   %FCIDUMP.30\n",
      "4a &  43 &  63 &   19.85 &             825 &  -5103.8866 &           684.52 &&  -5103.8879 $\\pm$ 0.0001 &  1036 [972, 1100] \\   %FCIDUMP.31\n",
      "pc- &  55 &  75 &   27.92 &             450 &  -5409.4560 &           292.19 &&  -5409.4660 $\\pm$ 0.0033 &  2279 [544, 4014] \\   %FCIDUMP.22\n",
      "I &  56 &  77 &   28.32 &             450 &  -5411.4060 &           298.16 &&  -5411.4111 $\\pm$ 0.0011 &   939 [743, 1135] \\   %FCIDUMP.18\n",
      "ts\\_1over4a &  56 &  75 &   28.89 &             450 &  -5409.5595 &           327.62 &&  -5409.5751 $\\pm$ 0.0033 & 2454 [2052, 2856] \\   %FCIDUMP.16\n",
      "1\\_lut\\_react &  69 &  90 &   36.73 &             450 & -12049.6523 &           610.05 && -12049.6675 $\\pm$ 0.0015 & 2565 [1684, 3446] \\   %FCIDUMP.15\n",
      "1\\_lut\\_prod &  70 &  90 &   37.62 &             420 & -12049.6887 &           536.21 && -12049.6973 $\\pm$ 0.0015 &  1254 [894, 1614] \\   %FCIDUMP.14\n",
      "1\\_lut\\_ts &  70 &  90 &   37.62 &             420 & -12049.6495 &           539.38 && -12049.6574 $\\pm$ 0.0008 & 1098 [1017, 1179] \\   %FCIDUMP.13\n",
      "pc- &  73 &  99 &   37.77 &             400 &  -5409.5811 &           688.88 &&  -5409.5889 $\\pm$ 0.0022 &  1094 [726, 1462] \\   %FCIDUMP.23\n",
      "I &  75 & 101 &   39.13 &             400 &  -5411.4342 &           651.14 &&  -5411.4404 $\\pm$ 0.0019 &   978 [748, 1208] \\   %FCIDUMP.19\n",
      "\n"
     ]
    }
   ],
   "source": [
    "data_dict_list = []\n",
    "for iter, line in enumerate(data_text.split('\\n')):\n",
    "    print(line)\n",
    "    line = line.strip()\n",
    "    # print(line)\n",
    "    if not line:\n",
    "        continue\n",
    "    if line.startswith('%'):\n",
    "        continue\n",
    "    fields = line.split('&')\n",
    "    # Extract extrapolated energy and 95% CI with regex\n",
    "    # $-5413.3552\\pm0.0001$&\n",
    "    energy_str = fields[8].strip().strip('{}').strip('$')\n",
    "    # extrapolated_energy_match_obj = re.search(r'(-?\\d+\\.\\d+)\\\\pm(\\d+\\.\\d+)', energy_str)\n",
    "    extrapolated_energy_match_obj = re.search(r'(-?\\d+\\.\\d+)(\\\\pm|\\s*\\$\\\\pm\\$\\s*)(\\d+\\.\\d+)', energy_str)\n",
    "    extrapolated_energy = float(extrapolated_energy_match_obj.group(1))\n",
    "    extrapolated_energy_energy_95CI = float(extrapolated_energy_match_obj.group(3))\n",
    "\n",
    "    # extrapolated_energy, extrapolated_energy_energy_95CI = energy_str.split('\\\\pm')\n",
    "    # extrapolated_energy = float(extrapolated_energy)\n",
    "    # extrapolated_energy_energy_95CI = float(extrapolated_energy_energy_95CI)\n",
    "\n",
    "    # Extract extrapolated bond dimension with regex\n",
    "    # {92 [82,103]}\n",
    "    bond_dimension_str = fields[9].strip()#.replace('{', '').replace('}', '').replace('\\\\', '')\n",
    "    # print(bond_dimension_str)\n",
    "    extrapolated_bond_dimension_match_obj = re.search(r\"(\\d+)\\s*\\[(\\d+),\\s*(\\d+)\\]\", bond_dimension_str)\n",
    "    # print(extrapolated_bond_dimension_match_obj)\n",
    "    extrapolated_bond_dimension = int(extrapolated_bond_dimension_match_obj.group(1))\n",
    "    extrapolated_bond_dimension_lower_bound = int(extrapolated_bond_dimension_match_obj.group(2))\n",
    "    extrapolated_bond_dimension_upper_bound = int(extrapolated_bond_dimension_match_obj.group(3))\n",
    "\n",
    "    # Extract FCIDUMP number\n",
    "    fcidump_number = re.search(r'(FCIDUMP\\.\\d+)', fields[-1])\n",
    "\n",
    "    data_dict = {\n",
    "        'molecule_id': fields[0].strip().replace('\\\\', '').replace(r\"${}^*$\", ''),\n",
    "        'n_orb': int(fields[1]),\n",
    "        'n_elec': int(fields[2]),\n",
    "        'log_10_hilbert_space': float(fields[3]),\n",
    "        'bond_dimension': int(fields[4]),\n",
    "        'dmrg_energy': float(fields[5]),\n",
    "        'cpu_time': fields[6].strip(),\n",
    "        'wall_time': fields[7].strip(),\n",
    "        'extrapolated_energy': extrapolated_energy,\n",
    "        'extrapolated_energy_95CI': extrapolated_energy_energy_95CI,\n",
    "        'extrapolated_bond_dimension': extrapolated_bond_dimension,\n",
    "        'extrapolated_bond_dimension_lower_bound': extrapolated_bond_dimension_lower_bound,\n",
    "        'extrapolated_bond_dimension_upper_bound': extrapolated_bond_dimension_upper_bound,\n",
    "        'fcidump_number': fcidump_number.group(1)\n",
    "\n",
    "    }\n",
    "    data_dict_list.append(data_dict)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
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       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>molecule_id</th>\n",
       "      <th>n_orb</th>\n",
       "      <th>n_elec</th>\n",
       "      <th>log_10_hilbert_space</th>\n",
       "      <th>bond_dimension</th>\n",
       "      <th>dmrg_energy</th>\n",
       "      <th>cpu_time</th>\n",
       "      <th>wall_time</th>\n",
       "      <th>extrapolated_energy</th>\n",
       "      <th>extrapolated_energy_95CI</th>\n",
       "      <th>extrapolated_bond_dimension</th>\n",
       "      <th>extrapolated_bond_dimension_lower_bound</th>\n",
       "      <th>extrapolated_bond_dimension_upper_bound</th>\n",
       "      <th>fcidump_number</th>\n",
       "      <th>energy_variance</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>ts_1over2</td>\n",
       "      <td>27</td>\n",
       "      <td>44</td>\n",
       "      <td>9.81</td>\n",
       "      <td>154</td>\n",
       "      <td>-5413.3549</td>\n",
       "      <td>20.32 m</td>\n",
       "      <td>34.11 s</td>\n",
       "      <td>-5413.3552</td>\n",
       "      <td>0.0001</td>\n",
       "      <td>92</td>\n",
       "      <td>82</td>\n",
       "      <td>103</td>\n",
       "      <td>FCIDUMP.24</td>\n",
       "      <td>2.603082e-09</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>rc</td>\n",
       "      <td>32</td>\n",
       "      <td>50</td>\n",
       "      <td>13.05</td>\n",
       "      <td>437</td>\n",
       "      <td>-5412.0367</td>\n",
       "      <td>2.31 h</td>\n",
       "      <td>4.79 m</td>\n",
       "      <td>-5412.0373</td>\n",
       "      <td>0.0001</td>\n",
       "      <td>299</td>\n",
       "      <td>202</td>\n",
       "      <td>457</td>\n",
       "      <td>FCIDUMP.20</td>\n",
       "      <td>2.603082e-09</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>pc</td>\n",
       "      <td>32</td>\n",
       "      <td>50</td>\n",
       "      <td>13.05</td>\n",
       "      <td>449</td>\n",
       "      <td>-5413.1870</td>\n",
       "      <td>4.51 h</td>\n",
       "      <td>8.19 m</td>\n",
       "      <td>-5413.1876</td>\n",
       "      <td>0.0001</td>\n",
       "      <td>332</td>\n",
       "      <td>315</td>\n",
       "      <td>349</td>\n",
       "      <td>FCIDUMP.26</td>\n",
       "      <td>2.603082e-09</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>2</td>\n",
       "      <td>33</td>\n",
       "      <td>50</td>\n",
       "      <td>14.29</td>\n",
       "      <td>856</td>\n",
       "      <td>-5411.9974</td>\n",
       "      <td>23.93 h</td>\n",
       "      <td>41.67 m</td>\n",
       "      <td>-5411.9980</td>\n",
       "      <td>0.0001</td>\n",
       "      <td>583</td>\n",
       "      <td>550</td>\n",
       "      <td>619</td>\n",
       "      <td>FCIDUMP.28</td>\n",
       "      <td>2.603082e-09</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>2</td>\n",
       "      <td>52</td>\n",
       "      <td>74</td>\n",
       "      <td>19.85</td>\n",
       "      <td>530</td>\n",
       "      <td>-5412.0364</td>\n",
       "      <td>1.79 d</td>\n",
       "      <td>1.19 h</td>\n",
       "      <td>-5412.0446</td>\n",
       "      <td>0.0003</td>\n",
       "      <td>6434</td>\n",
       "      <td>6089</td>\n",
       "      <td>6803</td>\n",
       "      <td>FCIDUMP.29</td>\n",
       "      <td>2.342774e-08</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>ts_1over2</td>\n",
       "      <td>51</td>\n",
       "      <td>74</td>\n",
       "      <td>24.22</td>\n",
       "      <td>583</td>\n",
       "      <td>-5413.4598</td>\n",
       "      <td>2.15 d</td>\n",
       "      <td>1.42 h</td>\n",
       "      <td>-5413.4663</td>\n",
       "      <td>0.0011</td>\n",
       "      <td>4076</td>\n",
       "      <td>3819</td>\n",
       "      <td>4354</td>\n",
       "      <td>FCIDUMP.25</td>\n",
       "      <td>3.149729e-07</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>rc</td>\n",
       "      <td>51</td>\n",
       "      <td>74</td>\n",
       "      <td>24.22</td>\n",
       "      <td>583</td>\n",
       "      <td>-5412.0839</td>\n",
       "      <td>1.82 d</td>\n",
       "      <td>1.27 h</td>\n",
       "      <td>-5412.0898</td>\n",
       "      <td>0.0008</td>\n",
       "      <td>4126</td>\n",
       "      <td>3777</td>\n",
       "      <td>4516</td>\n",
       "      <td>FCIDUMP.21</td>\n",
       "      <td>1.665973e-07</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>pc</td>\n",
       "      <td>51</td>\n",
       "      <td>74</td>\n",
       "      <td>24.22</td>\n",
       "      <td>481</td>\n",
       "      <td>-5413.2293</td>\n",
       "      <td>1.10 d</td>\n",
       "      <td>48.20 m</td>\n",
       "      <td>-5413.2366</td>\n",
       "      <td>0.0006</td>\n",
       "      <td>4888</td>\n",
       "      <td>4638</td>\n",
       "      <td>5156</td>\n",
       "      <td>FCIDUMP.27</td>\n",
       "      <td>9.371095e-08</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>mo_n2-</td>\n",
       "      <td>33</td>\n",
       "      <td>46</td>\n",
       "      <td>15.93</td>\n",
       "      <td>1558</td>\n",
       "      <td>-8694.2886</td>\n",
       "      <td>3.82 d</td>\n",
       "      <td>2.76 h</td>\n",
       "      <td>-8694.2897</td>\n",
       "      <td>0.0001</td>\n",
       "      <td>1655</td>\n",
       "      <td>1519</td>\n",
       "      <td>1805</td>\n",
       "      <td>FCIDUMP.9</td>\n",
       "      <td>2.603082e-09</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>mo_n2</td>\n",
       "      <td>33</td>\n",
       "      <td>45</td>\n",
       "      <td>16.25</td>\n",
       "      <td>878</td>\n",
       "      <td>-8694.0684</td>\n",
       "      <td>1.28 d</td>\n",
       "      <td>54.88 m</td>\n",
       "      <td>-8694.0759</td>\n",
       "      <td>0.0007</td>\n",
       "      <td>6502</td>\n",
       "      <td>6090</td>\n",
       "      <td>6949</td>\n",
       "      <td>FCIDUMP.12</td>\n",
       "      <td>1.275510e-07</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>fecp2_s0</td>\n",
       "      <td>46</td>\n",
       "      <td>58</td>\n",
       "      <td>24.49</td>\n",
       "      <td>544</td>\n",
       "      <td>-1647.3037</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td>-1647.3222</td>\n",
       "      <td>0.0022</td>\n",
       "      <td>13133</td>\n",
       "      <td>11589</td>\n",
       "      <td>14930</td>\n",
       "      <td>FCIDUMP.11</td>\n",
       "      <td>1.259892e-06</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>fecp2+_s0.5</td>\n",
       "      <td>46</td>\n",
       "      <td>57</td>\n",
       "      <td>24.69</td>\n",
       "      <td>599</td>\n",
       "      <td>-1647.0880</td>\n",
       "      <td>1.63 d</td>\n",
       "      <td>1.15 h</td>\n",
       "      <td>-1647.1110</td>\n",
       "      <td>0.0023</td>\n",
       "      <td>8413</td>\n",
       "      <td>7301</td>\n",
       "      <td>9735</td>\n",
       "      <td>FCIDUMP.10</td>\n",
       "      <td>1.377030e-06</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>4a</td>\n",
       "      <td>24</td>\n",
       "      <td>39</td>\n",
       "      <td>8.44</td>\n",
       "      <td>325</td>\n",
       "      <td>-5103.5570</td>\n",
       "      <td>2.06</td>\n",
       "      <td></td>\n",
       "      <td>-5103.5570</td>\n",
       "      <td>0.0000</td>\n",
       "      <td>15</td>\n",
       "      <td>3</td>\n",
       "      <td>27</td>\n",
       "      <td>FCIDUMP.30</td>\n",
       "      <td>0.000000e+00</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>4a</td>\n",
       "      <td>43</td>\n",
       "      <td>63</td>\n",
       "      <td>19.85</td>\n",
       "      <td>825</td>\n",
       "      <td>-5103.8866</td>\n",
       "      <td>684.52</td>\n",
       "      <td></td>\n",
       "      <td>-5103.8879</td>\n",
       "      <td>0.0001</td>\n",
       "      <td>1036</td>\n",
       "      <td>972</td>\n",
       "      <td>1100</td>\n",
       "      <td>FCIDUMP.31</td>\n",
       "      <td>2.603082e-09</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>pc-</td>\n",
       "      <td>55</td>\n",
       "      <td>75</td>\n",
       "      <td>27.92</td>\n",
       "      <td>450</td>\n",
       "      <td>-5409.4560</td>\n",
       "      <td>292.19</td>\n",
       "      <td></td>\n",
       "      <td>-5409.4660</td>\n",
       "      <td>0.0033</td>\n",
       "      <td>2279</td>\n",
       "      <td>544</td>\n",
       "      <td>4014</td>\n",
       "      <td>FCIDUMP.22</td>\n",
       "      <td>2.834756e-06</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>I</td>\n",
       "      <td>56</td>\n",
       "      <td>77</td>\n",
       "      <td>28.32</td>\n",
       "      <td>450</td>\n",
       "      <td>-5411.4060</td>\n",
       "      <td>298.16</td>\n",
       "      <td></td>\n",
       "      <td>-5411.4111</td>\n",
       "      <td>0.0011</td>\n",
       "      <td>939</td>\n",
       "      <td>743</td>\n",
       "      <td>1135</td>\n",
       "      <td>FCIDUMP.18</td>\n",
       "      <td>3.149729e-07</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>ts_1over4a</td>\n",
       "      <td>56</td>\n",
       "      <td>75</td>\n",
       "      <td>28.89</td>\n",
       "      <td>450</td>\n",
       "      <td>-5409.5595</td>\n",
       "      <td>327.62</td>\n",
       "      <td></td>\n",
       "      <td>-5409.5751</td>\n",
       "      <td>0.0033</td>\n",
       "      <td>2454</td>\n",
       "      <td>2052</td>\n",
       "      <td>2856</td>\n",
       "      <td>FCIDUMP.16</td>\n",
       "      <td>2.834756e-06</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>1_lut_react</td>\n",
       "      <td>69</td>\n",
       "      <td>90</td>\n",
       "      <td>36.73</td>\n",
       "      <td>450</td>\n",
       "      <td>-12049.6523</td>\n",
       "      <td>610.05</td>\n",
       "      <td></td>\n",
       "      <td>-12049.6675</td>\n",
       "      <td>0.0015</td>\n",
       "      <td>2565</td>\n",
       "      <td>1684</td>\n",
       "      <td>3446</td>\n",
       "      <td>FCIDUMP.15</td>\n",
       "      <td>5.856935e-07</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>1_lut_prod</td>\n",
       "      <td>70</td>\n",
       "      <td>90</td>\n",
       "      <td>37.62</td>\n",
       "      <td>420</td>\n",
       "      <td>-12049.6887</td>\n",
       "      <td>536.21</td>\n",
       "      <td></td>\n",
       "      <td>-12049.6973</td>\n",
       "      <td>0.0015</td>\n",
       "      <td>1254</td>\n",
       "      <td>894</td>\n",
       "      <td>1614</td>\n",
       "      <td>FCIDUMP.14</td>\n",
       "      <td>5.856935e-07</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>1_lut_ts</td>\n",
       "      <td>70</td>\n",
       "      <td>90</td>\n",
       "      <td>37.62</td>\n",
       "      <td>420</td>\n",
       "      <td>-12049.6495</td>\n",
       "      <td>539.38</td>\n",
       "      <td></td>\n",
       "      <td>-12049.6574</td>\n",
       "      <td>0.0008</td>\n",
       "      <td>1098</td>\n",
       "      <td>1017</td>\n",
       "      <td>1179</td>\n",
       "      <td>FCIDUMP.13</td>\n",
       "      <td>1.665973e-07</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>pc-</td>\n",
       "      <td>73</td>\n",
       "      <td>99</td>\n",
       "      <td>37.77</td>\n",
       "      <td>400</td>\n",
       "      <td>-5409.5811</td>\n",
       "      <td>688.88</td>\n",
       "      <td></td>\n",
       "      <td>-5409.5889</td>\n",
       "      <td>0.0022</td>\n",
       "      <td>1094</td>\n",
       "      <td>726</td>\n",
       "      <td>1462</td>\n",
       "      <td>FCIDUMP.23</td>\n",
       "      <td>1.259892e-06</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>I</td>\n",
       "      <td>75</td>\n",
       "      <td>101</td>\n",
       "      <td>39.13</td>\n",
       "      <td>400</td>\n",
       "      <td>-5411.4342</td>\n",
       "      <td>651.14</td>\n",
       "      <td></td>\n",
       "      <td>-5411.4404</td>\n",
       "      <td>0.0019</td>\n",
       "      <td>978</td>\n",
       "      <td>748</td>\n",
       "      <td>1208</td>\n",
       "      <td>FCIDUMP.19</td>\n",
       "      <td>9.397126e-07</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "    molecule_id  n_orb  n_elec  log_10_hilbert_space  bond_dimension  \\\n",
       "0     ts_1over2     27      44                  9.81             154   \n",
       "1            rc     32      50                 13.05             437   \n",
       "2            pc     32      50                 13.05             449   \n",
       "3             2     33      50                 14.29             856   \n",
       "4             2     52      74                 19.85             530   \n",
       "5     ts_1over2     51      74                 24.22             583   \n",
       "6            rc     51      74                 24.22             583   \n",
       "7            pc     51      74                 24.22             481   \n",
       "8        mo_n2-     33      46                 15.93            1558   \n",
       "9         mo_n2     33      45                 16.25             878   \n",
       "10     fecp2_s0     46      58                 24.49             544   \n",
       "11  fecp2+_s0.5     46      57                 24.69             599   \n",
       "12           4a     24      39                  8.44             325   \n",
       "13           4a     43      63                 19.85             825   \n",
       "14          pc-     55      75                 27.92             450   \n",
       "15            I     56      77                 28.32             450   \n",
       "16   ts_1over4a     56      75                 28.89             450   \n",
       "17  1_lut_react     69      90                 36.73             450   \n",
       "18   1_lut_prod     70      90                 37.62             420   \n",
       "19     1_lut_ts     70      90                 37.62             420   \n",
       "20          pc-     73      99                 37.77             400   \n",
       "21            I     75     101                 39.13             400   \n",
       "\n",
       "    dmrg_energy cpu_time wall_time  extrapolated_energy  \\\n",
       "0    -5413.3549  20.32 m   34.11 s           -5413.3552   \n",
       "1    -5412.0367   2.31 h    4.79 m           -5412.0373   \n",
       "2    -5413.1870   4.51 h    8.19 m           -5413.1876   \n",
       "3    -5411.9974  23.93 h   41.67 m           -5411.9980   \n",
       "4    -5412.0364   1.79 d    1.19 h           -5412.0446   \n",
       "5    -5413.4598   2.15 d    1.42 h           -5413.4663   \n",
       "6    -5412.0839   1.82 d    1.27 h           -5412.0898   \n",
       "7    -5413.2293   1.10 d   48.20 m           -5413.2366   \n",
       "8    -8694.2886   3.82 d    2.76 h           -8694.2897   \n",
       "9    -8694.0684   1.28 d   54.88 m           -8694.0759   \n",
       "10   -1647.3037                              -1647.3222   \n",
       "11   -1647.0880   1.63 d    1.15 h           -1647.1110   \n",
       "12   -5103.5570     2.06                     -5103.5570   \n",
       "13   -5103.8866   684.52                     -5103.8879   \n",
       "14   -5409.4560   292.19                     -5409.4660   \n",
       "15   -5411.4060   298.16                     -5411.4111   \n",
       "16   -5409.5595   327.62                     -5409.5751   \n",
       "17  -12049.6523   610.05                    -12049.6675   \n",
       "18  -12049.6887   536.21                    -12049.6973   \n",
       "19  -12049.6495   539.38                    -12049.6574   \n",
       "20   -5409.5811   688.88                     -5409.5889   \n",
       "21   -5411.4342   651.14                     -5411.4404   \n",
       "\n",
       "    extrapolated_energy_95CI  extrapolated_bond_dimension  \\\n",
       "0                     0.0001                           92   \n",
       "1                     0.0001                          299   \n",
       "2                     0.0001                          332   \n",
       "3                     0.0001                          583   \n",
       "4                     0.0003                         6434   \n",
       "5                     0.0011                         4076   \n",
       "6                     0.0008                         4126   \n",
       "7                     0.0006                         4888   \n",
       "8                     0.0001                         1655   \n",
       "9                     0.0007                         6502   \n",
       "10                    0.0022                        13133   \n",
       "11                    0.0023                         8413   \n",
       "12                    0.0000                           15   \n",
       "13                    0.0001                         1036   \n",
       "14                    0.0033                         2279   \n",
       "15                    0.0011                          939   \n",
       "16                    0.0033                         2454   \n",
       "17                    0.0015                         2565   \n",
       "18                    0.0015                         1254   \n",
       "19                    0.0008                         1098   \n",
       "20                    0.0022                         1094   \n",
       "21                    0.0019                          978   \n",
       "\n",
       "    extrapolated_bond_dimension_lower_bound  \\\n",
       "0                                        82   \n",
       "1                                       202   \n",
       "2                                       315   \n",
       "3                                       550   \n",
       "4                                      6089   \n",
       "5                                      3819   \n",
       "6                                      3777   \n",
       "7                                      4638   \n",
       "8                                      1519   \n",
       "9                                      6090   \n",
       "10                                    11589   \n",
       "11                                     7301   \n",
       "12                                        3   \n",
       "13                                      972   \n",
       "14                                      544   \n",
       "15                                      743   \n",
       "16                                     2052   \n",
       "17                                     1684   \n",
       "18                                      894   \n",
       "19                                     1017   \n",
       "20                                      726   \n",
       "21                                      748   \n",
       "\n",
       "    extrapolated_bond_dimension_upper_bound fcidump_number  energy_variance  \n",
       "0                                       103     FCIDUMP.24     2.603082e-09  \n",
       "1                                       457     FCIDUMP.20     2.603082e-09  \n",
       "2                                       349     FCIDUMP.26     2.603082e-09  \n",
       "3                                       619     FCIDUMP.28     2.603082e-09  \n",
       "4                                      6803     FCIDUMP.29     2.342774e-08  \n",
       "5                                      4354     FCIDUMP.25     3.149729e-07  \n",
       "6                                      4516     FCIDUMP.21     1.665973e-07  \n",
       "7                                      5156     FCIDUMP.27     9.371095e-08  \n",
       "8                                      1805      FCIDUMP.9     2.603082e-09  \n",
       "9                                      6949     FCIDUMP.12     1.275510e-07  \n",
       "10                                    14930     FCIDUMP.11     1.259892e-06  \n",
       "11                                     9735     FCIDUMP.10     1.377030e-06  \n",
       "12                                       27     FCIDUMP.30     0.000000e+00  \n",
       "13                                     1100     FCIDUMP.31     2.603082e-09  \n",
       "14                                     4014     FCIDUMP.22     2.834756e-06  \n",
       "15                                     1135     FCIDUMP.18     3.149729e-07  \n",
       "16                                     2856     FCIDUMP.16     2.834756e-06  \n",
       "17                                     3446     FCIDUMP.15     5.856935e-07  \n",
       "18                                     1614     FCIDUMP.14     5.856935e-07  \n",
       "19                                     1179     FCIDUMP.13     1.665973e-07  \n",
       "20                                     1462     FCIDUMP.23     1.259892e-06  \n",
       "21                                     1208     FCIDUMP.19     9.397126e-07  "
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "data_df = pd.DataFrame(data_dict_list)\n",
    "data_df[\"energy_variance\"] = (data_df[\"extrapolated_energy_95CI\"]/1.96)**2\n",
    "data_df"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "-5412.0373"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "data_df.loc[data_df[\"fcidump_number\"] == \"FCIDUMP.20\", \"extrapolated_energy\"].values[0]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [],
   "source": [
    "# Get the extrapolated_energy and extrapolated_energy_95CI for\n",
    "# bar_1 = ts_1over2 - rc (small) = FCIDUMP.20 - FCIDUMP.24\n",
    "# bar_2 = ts_1over2 - rc (large) = FCIDUMP.21 - FCIDUMP.25\n",
    "# bar_3 = ts_1over4a - I (small) = FCIDUMP.16 - FCIDUMP.18\n",
    "# bar_4 = ts_1over4a - I (large) = FCIDUMP.17 - FCIDUMP.19\n",
    "# bar_5 = 1_lut_ts - 1_lut_react = FCIDUMP.13 - FCIDUMP.15\n",
    "# bar_6 = (mo_n2- - mo_n2) + (fecp2+_s0.5 - fecp2_s0) = FCIDUMP.9 - FCIDUMP.12 + FCIDUMP.10 - FCIDUMP.11\n",
    "# Get extrapolated_energy and variance for bar_1\n",
    "bar_1_extrap_energy = data_df.loc[data_df[\"fcidump_number\"] == \"FCIDUMP.20\", \"extrapolated_energy\"].values[0] - data_df.loc[data_df[\"fcidump_number\"] == \"FCIDUMP.24\", \"extrapolated_energy\"].values[0]\n",
    "bar_1_extrap_energy_variance = data_df.loc[data_df[\"fcidump_number\"] == \"FCIDUMP.20\", \"energy_variance\"].values[0] + data_df.loc[data_df[\"fcidump_number\"] == \"FCIDUMP.24\", \"energy_variance\"].values[0]\n",
    "bar_1_extrap_energy_95CI = 1.96*np.sqrt(bar_1_extrap_energy_variance)\n",
    "\n",
    "\n",
    "# Get extrapolated_energy and variance for bar_2\n",
    "bar_2_extrap_energy = data_df.loc[data_df[\"fcidump_number\"] == \"FCIDUMP.21\", \"extrapolated_energy\"].values[0] - data_df.loc[data_df[\"fcidump_number\"] == \"FCIDUMP.25\", \"extrapolated_energy\"].values[0]\n",
    "bar_2_extrap_energy_variance = data_df.loc[data_df[\"fcidump_number\"] == \"FCIDUMP.21\", \"energy_variance\"].values[0] + data_df.loc[data_df[\"fcidump_number\"] == \"FCIDUMP.25\", \"energy_variance\"].values[0]\n",
    "bar_2_extrap_energy_95CI = 1.96*np.sqrt(bar_2_extrap_energy_variance)\n",
    "\n",
    "# Get extrapolated_energy and variance for bar_3\n",
    "bar_3_extrap_energy = data_df.loc[data_df[\"fcidump_number\"] == \"FCIDUMP.16\", \"extrapolated_energy\"].values[0] - data_df.loc[data_df[\"fcidump_number\"] == \"FCIDUMP.18\", \"extrapolated_energy\"].values[0]\n",
    "bar_3_extrap_energy_variance = data_df.loc[data_df[\"fcidump_number\"] == \"FCIDUMP.16\", \"energy_variance\"].values[0] + data_df.loc[data_df[\"fcidump_number\"] == \"FCIDUMP.18\", \"energy_variance\"].values[0]\n",
    "bar_3_extrap_energy_95CI = 1.96*np.sqrt(bar_3_extrap_energy_variance)\n",
    "\n",
    "# # Get extrapolated_energy and variance for bar_4\n",
    "# bar_4_extrap_energy = data_df.loc[data_df[\"fcidump_number\"] == \"FCIDUMP.17\", \"extrapolated_energy\"].values[0] - data_df.loc[data_df[\"fcidump_number\"] == \"FCIDUMP.19\", \"extrapolated_energy\"].values[0]\n",
    "# bar_4_extrap_energy_variance = data_df.loc[data_df[\"fcidump_number\"] == \"FCIDUMP.17\", \"energy_variance\"].values[0] + data_df.loc[data_df[\"fcidump_number\"] == \"FCIDUMP.19\", \"energy_variance\"].values[0]\n",
    "# bar_4_extrap_energy_95CI = 1.96*np.sqrt(bar_4_extrap_energy_variance)\n",
    "\n",
    "# Get extrapolated_energy and variance for bar_5\n",
    "bar_5_extrap_energy = data_df.loc[data_df[\"fcidump_number\"] == \"FCIDUMP.13\", \"extrapolated_energy\"].values[0] - data_df.loc[data_df[\"fcidump_number\"] == \"FCIDUMP.15\", \"extrapolated_energy\"].values[0]\n",
    "bar_5_extrap_energy_variance = data_df.loc[data_df[\"fcidump_number\"] == \"FCIDUMP.13\", \"energy_variance\"].values[0] + data_df.loc[data_df[\"fcidump_number\"] == \"FCIDUMP.15\", \"energy_variance\"].values[0]\n",
    "bar_5_extrap_energy_95CI = 1.96*np.sqrt(bar_5_extrap_energy_variance)\n",
    "\n",
    "# Get extrapolated_energy and variance for bar_6\n",
    "bar_6_extrap_energy = data_df.loc[data_df[\"fcidump_number\"] == \"FCIDUMP.9\", \"extrapolated_energy\"].values[0] - data_df.loc[data_df[\"fcidump_number\"] == \"FCIDUMP.12\", \"extrapolated_energy\"].values[0] + data_df.loc[data_df[\"fcidump_number\"] == \"FCIDUMP.10\", \"extrapolated_energy\"].values[0] - data_df.loc[data_df[\"fcidump_number\"] == \"FCIDUMP.11\", \"extrapolated_energy\"].values[0]\n",
    "bar_6_extrap_energy_variance = data_df.loc[data_df[\"fcidump_number\"] == \"FCIDUMP.9\", \"energy_variance\"].values[0] + data_df.loc[data_df[\"fcidump_number\"] == \"FCIDUMP.12\", \"energy_variance\"].values[0] + data_df.loc[data_df[\"fcidump_number\"] == \"FCIDUMP.10\", \"energy_variance\"].values[0] + data_df.loc[data_df[\"fcidump_number\"] == \"FCIDUMP.11\", \"energy_variance\"].values[0]\n",
    "bar_6_extrap_energy_95CI = 1.96*np.sqrt(bar_6_extrap_energy_variance)\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1.3179000000000087 0.0001414213562373095\n",
      "1.3765000000003056 0.0013601470508735444\n",
      "1.83600000000024 0.003478505426185217\n",
      "0.010099999999511056 0.0017000000000000001\n",
      "-0.0025999999995747203 0.0032603680773802208\n"
     ]
    }
   ],
   "source": [
    "print(bar_1_extrap_energy, bar_1_extrap_energy_95CI)\n",
    "print(bar_2_extrap_energy, bar_2_extrap_energy_95CI)\n",
    "print(bar_3_extrap_energy, bar_3_extrap_energy_95CI)\n",
    "# print(bar_4_extrap_energy, bar_4_extrap_energy_95CI)\n",
    "print(bar_5_extrap_energy, bar_5_extrap_energy_95CI)\n",
    "print(bar_6_extrap_energy, bar_6_extrap_energy_95CI)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "$1.318\\\\pm0.000$\n",
      "$1.377\\\\pm0.001$\n",
      "$1.836\\\\pm0.003$\n",
      "$0.010\\\\pm0.002$\n",
      "$-0.003\\\\pm0.003$\n"
     ]
    }
   ],
   "source": [
    "print(rf\"${bar_1_extrap_energy:.3f}\\\\pm{bar_1_extrap_energy_95CI:.3f}$\")\n",
    "print(rf\"${bar_2_extrap_energy:.3f}\\\\pm{bar_2_extrap_energy_95CI:.3f}$\")\n",
    "print(rf\"${bar_3_extrap_energy:.3f}\\\\pm{bar_3_extrap_energy_95CI:.3f}$\")\n",
    "# print(rf\"${bar_4_extrap_energy:.3f}\\\\pm{bar_4_extrap_energy_95CI:.3f}$\")\n",
    "print(rf\"${bar_5_extrap_energy:.3f}\\\\pm{bar_5_extrap_energy_95CI:.3f}$\")\n",
    "print(rf\"${bar_6_extrap_energy:.3f}\\\\pm{bar_6_extrap_energy_95CI:.3f}$\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "$3460.146\\\\pm0.371$\n",
      "$3614.001\\\\pm3.571$\n",
      "$4820.418\\\\pm9.133$\n",
      "$26.518\\\\pm4.463$\n",
      "$-6.826\\\\pm8.560$\n"
     ]
    }
   ],
   "source": [
    "# Same values converted to kJ/mol from Hartee\n",
    "bar_1_extrap_energy_kJmol = bar_1_extrap_energy*2625.5\n",
    "bar_1_extrap_energy_95CI_kJmol = bar_1_extrap_energy_95CI*2625.5\n",
    "bar_2_extrap_energy_kJmol = bar_2_extrap_energy*2625.5\n",
    "bar_2_extrap_energy_95CI_kJmol = bar_2_extrap_energy_95CI*2625.5\n",
    "bar_3_extrap_energy_kJmol = bar_3_extrap_energy*2625.5\n",
    "bar_3_extrap_energy_95CI_kJmol = bar_3_extrap_energy_95CI*2625.5\n",
    "# bar_4_extrap_energy_kJmol = bar_4_extrap_energy*2625.5\n",
    "# bar_4_extrap_energy_95CI_kJmol = bar_4_extrap_energy_95CI*2625.5\n",
    "bar_5_extrap_energy_kJmol = bar_5_extrap_energy*2625.5\n",
    "bar_5_extrap_energy_95CI_kJmol = bar_5_extrap_energy_95CI*2625.5\n",
    "bar_6_extrap_energy_kJmol = bar_6_extrap_energy*2625.5\n",
    "bar_6_extrap_energy_95CI_kJmol = bar_6_extrap_energy_95CI*2625.5\n",
    "\n",
    "print(rf\"${bar_1_extrap_energy_kJmol:.3f}\\\\pm{bar_1_extrap_energy_95CI_kJmol:.3f}$\")\n",
    "print(rf\"${bar_2_extrap_energy_kJmol:.3f}\\\\pm{bar_2_extrap_energy_95CI_kJmol:.3f}$\")\n",
    "print(rf\"${bar_3_extrap_energy_kJmol:.3f}\\\\pm{bar_3_extrap_energy_95CI_kJmol:.3f}$\")\n",
    "# print(rf\"${bar_4_extrap_energy_kJmol:.3f}\\\\pm{bar_4_extrap_energy_95CI_kJmol:.3f}$\")\n",
    "print(rf\"${bar_5_extrap_energy_kJmol:.3f}\\\\pm{bar_5_extrap_energy_95CI_kJmol:.3f}$\")\n",
    "print(rf\"${bar_6_extrap_energy_kJmol:.3f}\\\\pm{bar_6_extrap_energy_95CI_kJmol:.3f}$\")"
   ]
  }
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