{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# read_general"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "#### 概要"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "この関数は関数read_jwをベースとして改良し、OpenfermionによるJordan-Wigner変換結果のみならず、Bravyi-Kitaev変換結果に対しても係数及びPauli演算子の情報を読み取るものである\\\n",
    "汎用性の観点から今後はこちらの関数の使用を推奨する"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "#### 引数一覧"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "|argument name|type|role|\n",
    "|---|---|---|\n",
    "|jw_inf|list(elements:str)|OpenfermionによるJordan-Wigner変換もしくはBravyi-Kitaev変換結果|"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "#### 戻り値"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "num_list（list）:引数のうち係数に関する情報を格納したlist\\\n",
    "各要素はcomplex型をとる\\\n",
    "ope_list（list）:引数のうちPauli行列積に関する情報を格納したlist\\\n",
    "各要素はstr型をとる"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "#### Python code"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "```python\n",
    "def read_general(jw_inf):\n",
    "    \"\"\"\n",
    "    This function reads out the coefficients and Pauli matrix product information from the results of the Jordan–Wigner and Bravyi–Kitaev transformations performed using OpenFermion.\n",
    "\n",
    "    Parameters:\n",
    "        jw_inf: the results of the Jordan–Wigner and Bravyi–Kitaev transformations performed using OpenFermion\n",
    "\n",
    "    Returns:\n",
    "        (list, list): The coefficients information and Pauli matrix product information.\n",
    "    \"\"\"\n",
    "    # Local Values\n",
    "    num_list = [] # A list to store the results of the reading process for coefficients\n",
    "    ope_list = [] # A list to store the results of the reading process for Pauli matrix product\n",
    "    sub_num_list = \"\" # A temporary list to store the results of the reading process for coefficients\n",
    "    sub_ope_list = \"\" # A temporary list to store the results of the reading process for Pauli matrix product\n",
    "    convert_list = [] # A temporary list to store the results of the reading process for coefficients before transform the type of coeffcient information from str into complex\n",
    "    ope_con_list = [] # A temporary list to store the results of the reading process for Pauli matrix product before deleting space between Pauli matrix product\n",
    "    read_counter = 1 # A switch to initiate reading\n",
    "    preserve_switch = 0 # A switch to store the contents of sum_num_list into convert_list\n",
    "    # Check each contents (excluding the first) to determine whether to interpret it as a coefficient, as part of a Pauli matrix product, or to ignore it.\n",
    "    for i in range(len(jw_inf)-1):\n",
    "        # Determine whether to interpret each item as a coefficient, a Pauli matrix product, or to ignore it.\n",
    "        # 1: coefficient, 2: Pauli matrix product, 3, 4: ignore\n",
    "        if jw_inf[i+1] == \"[\":\n",
    "            read_counter = 2\n",
    "        elif jw_inf[i+1] == \"]\":\n",
    "            read_counter = 3\n",
    "        # Read the coefficient as type str (ex: (0.2450065090650131+0j))\n",
    "        if read_counter == 1:\n",
    "            sub_num_list += jw_inf[i]\n",
    "            preserve_switch = 1\n",
    "        # Read the Pauli matrix product as type str (ex: 'X0 X1 Y2 Y3')\n",
    "        if read_counter == 2:\n",
    "            # Store the result of reading for the coefficient\n",
    "            if preserve_switch == 1:\n",
    "                convert_list.append(sub_num_list)\n",
    "                sub_num_list = \"\"\n",
    "                preserve_switch = 0\n",
    "            sub_ope_list += jw_inf[i+1]\n",
    "        # Store the result of reading for Pauli stirng\n",
    "        if read_counter == 3:\n",
    "            ope_con_list.append(sub_ope_list)\n",
    "            sub_ope_list = \"\"\n",
    "            read_counter = 4\n",
    "            countdown = 4\n",
    "        # Ready for reading the coefficient\n",
    "        if read_counter == 4:\n",
    "            if countdown == 0:\n",
    "                read_counter = 1\n",
    "            else:\n",
    "                countdown -= 1\n",
    "    # Convert type of the coefficient reading result into complex\n",
    "    for i in range(len(convert_list)):\n",
    "        if convert_list[i][0] != '(':\n",
    "            num_list.append(complex(convert_list[i]))\n",
    "        else:\n",
    "            convert_list[i] = convert_list[i][1:-1]\n",
    "            num_list.append(complex(convert_list[i]))\n",
    "    # Remove unnecessary spaces from the Pauli matrix reading result  \n",
    "    for i in range(len(ope_con_list)):\n",
    "        ope_con_list[i] = ope_con_list[i][1:]\n",
    "        if 0 < len(ope_con_list[i]):\n",
    "            ope_con_list[i] = ope_con_list[i].replace(\" \", \"\")\n",
    "        ope_list.append(ope_con_list[i])\n",
    "        \n",
    "    return num_list, ope_list\n",
    "```"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "#### 実行例"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 27,
   "metadata": {},
   "outputs": [],
   "source": [
    "from openfermion.transforms import get_fermion_operator, jordan_wigner, bravyi_kitaev\n",
    "from openfermion.chem import MolecularData\n",
    "from openfermionpyscf import run_pyscf\n",
    "from pyscf import fci, gto, dft, tddft, scf, tools, mcscf\n",
    "import pitbe"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 28,
   "metadata": {},
   "outputs": [],
   "source": [
    "basis = \"sto-3g\"\n",
    "multiplicity = 1\n",
    "charge = 0\n",
    "geometry = [[\"H\", [0,0,0]],[\"H\", [0,0,0.865]]]\n",
    "description  = \"tmp\"\n",
    "molecule = MolecularData(geometry, basis, multiplicity, charge, description)\n",
    "molecule = run_pyscf(molecule,run_scf=1,run_cisd=1,run_ccsd=1,run_fci=1)\n",
    "fermionic_hamiltonian = get_fermion_operator(molecule.get_molecular_hamiltonian())\n",
    "jw_hamiltonian = jordan_wigner(fermionic_hamiltonian)\n",
    "bk_hamiltonian = bravyi_kitaev(fermionic_hamiltonian)\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 29,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "---Jordan-Wigner Transformation---\n",
      "(-0.2300259962688794+0j) [] +\n",
      "(-0.04711430043380896+0j) [X0 X1 Y2 Y3] +\n",
      "(0.04711430043380896+0j) [X0 Y1 Y2 X3] +\n",
      "(0.04711430043380896+0j) [Y0 X1 X2 Y3] +\n",
      "(-0.04711430043380896+0j) [Y0 Y1 X2 X3] +\n",
      "(0.153592312841566+0j) [Z0] +\n",
      "(0.16276753098254843+0j) [Z0 Z1] +\n",
      "(0.1135597567900135+0j) [Z0 Z2] +\n",
      "(0.16067405722382247+0j) [Z0 Z3] +\n",
      "(0.153592312841566+0j) [Z1] +\n",
      "(0.16067405722382247+0j) [Z1 Z2] +\n",
      "(0.1135597567900135+0j) [Z1 Z3] +\n",
      "(-0.17274355195698893+0j) [Z2] +\n",
      "(0.16885887724673027+0j) [Z2 Z3] +\n",
      "(-0.17274355195698887+0j) [Z3]\n",
      "---Reading Result---\n",
      "Coefficient\n",
      "[(-0.2300259962688794+0j), (-0.04711430043380896+0j), (0.04711430043380896+0j), (0.04711430043380896+0j), (-0.04711430043380896+0j), (0.153592312841566+0j), (0.16276753098254843+0j), (0.1135597567900135+0j), (0.16067405722382247+0j), (0.153592312841566+0j), (0.16067405722382247+0j), (0.1135597567900135+0j), (-0.17274355195698893+0j), (0.16885887724673027+0j), (-0.17274355195698887+0j)]\n",
      "Pauli matrix product\n",
      "['', 'X0X1Y2Y3', 'X0Y1Y2X3', 'Y0X1X2Y3', 'Y0Y1X2X3', 'Z0', 'Z0Z1', 'Z0Z2', 'Z0Z3', 'Z1', 'Z1Z2', 'Z1Z3', 'Z2', 'Z2Z3', 'Z3']\n"
     ]
    }
   ],
   "source": [
    "print('---Jordan-Wigner Transformation---')\n",
    "print(jw_hamiltonian)\n",
    "print('---Reading Result---')\n",
    "print('Coefficient')\n",
    "print(pitbe.read_general(str(jw_hamiltonian))[0])\n",
    "print('Pauli matrix product')\n",
    "print(pitbe.read_general(str(jw_hamiltonian))[1])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 30,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "---Bravyi-Kitaev Transformation---\n",
      "(-0.2300259962688794+0j) [] +\n",
      "(0.04711430043380896+0j) [X0 Z1 X2] +\n",
      "(0.04711430043380896+0j) [X0 Z1 X2 Z3] +\n",
      "(0.04711430043380896+0j) [Y0 Z1 Y2] +\n",
      "(0.04711430043380896+0j) [Y0 Z1 Y2 Z3] +\n",
      "(0.153592312841566+0j) [Z0] +\n",
      "(0.153592312841566+0j) [Z0 Z1] +\n",
      "(0.16067405722382247+0j) [Z0 Z1 Z2] +\n",
      "(0.16067405722382247+0j) [Z0 Z1 Z2 Z3] +\n",
      "(0.1135597567900135+0j) [Z0 Z2] +\n",
      "(0.1135597567900135+0j) [Z0 Z2 Z3] +\n",
      "(0.16276753098254843+0j) [Z1] +\n",
      "(-0.17274355195698887+0j) [Z1 Z2 Z3] +\n",
      "(0.16885887724673027+0j) [Z1 Z3] +\n",
      "(-0.17274355195698893+0j) [Z2]\n",
      "---Reading Result---\n",
      "Coefficient\n",
      "[(-0.2300259962688794+0j), (0.04711430043380896+0j), (0.04711430043380896+0j), (0.04711430043380896+0j), (0.04711430043380896+0j), (0.153592312841566+0j), (0.153592312841566+0j), (0.16067405722382247+0j), (0.16067405722382247+0j), (0.1135597567900135+0j), (0.1135597567900135+0j), (0.16276753098254843+0j), (-0.17274355195698887+0j), (0.16885887724673027+0j), (-0.17274355195698893+0j)]\n",
      "Pauli matrix product\n",
      "['', 'X0Z1X2', 'X0Z1X2Z3', 'Y0Z1Y2', 'Y0Z1Y2Z3', 'Z0', 'Z0Z1', 'Z0Z1Z2', 'Z0Z1Z2Z3', 'Z0Z2', 'Z0Z2Z3', 'Z1', 'Z1Z2Z3', 'Z1Z3', 'Z2']\n"
     ]
    }
   ],
   "source": [
    "print('---Bravyi-Kitaev Transformation---')\n",
    "print(bk_hamiltonian)\n",
    "print('---Reading Result---')\n",
    "print('Coefficient')\n",
    "print(pitbe.read_general(str(bk_hamiltonian))[0])\n",
    "print('Pauli matrix product')\n",
    "print(pitbe.read_general(str(bk_hamiltonian))[1])"
   ]
  }
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