├── Hamiltonian └── OHhamiltonian.txt ├── Hamiltonian_to_Pennylane.py ├── LICENSE ├── NoiseModel ├── fakecairo.pkl ├── fakekolkata.pkl └── fakemontreal.pkl ├── NoiseModel_and_SystemModel.ipynb ├── README.md ├── algorithm_seeds └── requiredseeds.txt └── examplecode.ipynb /Hamiltonian/OHhamiltonian.txt: -------------------------------------------------------------------------------- 1 | -51.1139071673799 * IIIIIIIIIIII 2 | + 12.41620827390893 * IIIIIIIIIIIZ 3 | + 0.12057948842535543 * IIIIIIIIIIYY 4 | + 0.12057948842535543 * IIIIIIIIIIXX 5 | + 0.0327578387990602 * IIIIIIIIIYZY 6 | + 0.0327578387990602 * IIIIIIIIIXZX 7 | - 0.04610075485943312 * IIIIIIYZZZZY 8 | - 0.04610075485943312 * IIIIIIXZZZZX 9 | + 1.6634978319040625 * IIIIIIIIIIZI 10 | - 0.08213155786108899 * IIIIIIIIIYYI 11 | - 0.08213155786108899 * IIIIIIIIIXXI 12 | + 0.18236945859977163 * IIIIIIYZZZYI 13 | + 0.18236945859977163 * IIIIIIXZZZXI 14 | + 1.3217797467594474 * IIIIIIIIIZII 15 | - 0.21924192058114042 * IIIIIIYZZYII 16 | - 0.21924192058114042 * IIIIIIXZZXII 17 | + 1.3515015013829494 * IIIIIIIIZIII 18 | + 1.3515015013829512 * IIIIIIIZIIII 19 | + 0.6981885597575744 * IIIIIIZIIIII 20 | + 12.416208273908929 * IIIIIZIIIIII 21 | + 0.12057948842535543 * IIIIYYIIIIII 22 | + 0.12057948842535543 * IIIIXXIIIIII 23 | + 0.03275783879906031 * IIIYZYIIIIII 24 | + 0.03275783879906031 * IIIXZXIIIIII 25 | - 0.046100754859433164 * YZZZZYIIIIII 26 | - 0.046100754859433164 * XZZZZXIIIIII 27 | + 1.663497831904062 * IIIIZIIIIIII 28 | - 0.08213155786108896 * IIIYYIIIIIII 29 | - 0.08213155786108896 * IIIXXIIIIIII 30 | + 0.1823694585997717 * YZZZYIIIIIII 31 | + 0.1823694585997717 * XZZZXIIIIIII 32 | + 1.3217797467594465 * IIIZIIIIIIII 33 | - 0.2192419205811405 * YZZYIIIIIIII 34 | - 0.2192419205811405 * XZZXIIIIIIII 35 | + 1.3515015013829506 * IIZIIIIIIIII 36 | + 1.3515015013829514 * IZIIIIIIIIII 37 | + 0.6981885597575748 * ZIIIIIIIIIII 38 | + 0.24974036168481817 * IIIIIIIIIIZZ 39 | - 0.01734850035372025 * IIIIIIIIIYYZ 40 | - 0.01734850035372025 * IIIIIIIIIXXZ 41 | + 0.05385802397481705 * IIIIIIYZZZYZ 42 | + 0.05385802397481705 * IIIIIIXZZZXZ 43 | + 0.0019682136944003748 * IIIIIIIIIYIY 44 | + 0.0019682136944003748 * IIIIIIIIIXIX 45 | + 0.001808492977723844 * IIIIIIYZZZIY 46 | + 0.001808492977723844 * IIIIIIXZZZIX 47 | - 0.0009559454125376033 * IIIIIIYZZXXY 48 | - 0.006429897335078852 * IIIIIIYZZYYY 49 | - 0.005473951922541248 * IIIIIIXZZXYY 50 | - 0.005473951922541248 * IIIIIIYZZYXX 51 | - 0.006429897335078852 * IIIIIIXZZXXX 52 | - 0.0009559454125376033 * IIIIIIXZZYYX 53 | + 0.2415888126737023 * IIIIIIIIIZIZ 54 | - 0.06485953217641371 * IIIIIIYZZYIZ 55 | - 0.06485953217641371 * IIIIIIXZZXIZ 56 | + 0.008703297941162638 * IIIIIIIIIZYY 57 | + 0.008703297941162638 * IIIIIIIIIZXX 58 | - 0.0030233591888304866 * IIIIIIYZZIZY 59 | - 0.0030233591888304866 * IIIIIIXZZIZX 60 | + 0.2723855556776968 * IIIIIIIIZIIZ 61 | + 0.01152667828410398 * IIIIIIIIZIYY 62 | + 0.01152667828410398 * IIIIIIIIZIXX 63 | + 0.003872965380821736 * IIIIIIIIZYZY 64 | + 0.003872965380821736 * IIIIIIIIZXZX 65 | - 0.003618572047998899 * IIIIIIYZIZZY 66 | - 0.003618572047998899 * IIIIIIXZIZZX 67 | + 0.272385555677697 * IIIIIIIZIIIZ 68 | + 0.011526678284103996 * IIIIIIIZIIYY 69 | + 0.011526678284103996 * IIIIIIIZIIXX 70 | + 0.0038729653808217447 * IIIIIIIZIYZY 71 | + 0.0038729653808217447 * IIIIIIIZIXZX 72 | - 0.003618572047998911 * IIIIIIYIZZZY 73 | - 0.003618572047998911 * IIIIIIXIZZZX 74 | + 0.17832763324247464 * IIIIIIZIIIIZ 75 | + 0.0034897420446373074 * IIIIIIZIIIYY 76 | + 0.0034897420446373074 * IIIIIIZIIIXX 77 | + 0.005202619054859435 * IIIIIIZIIYZY 78 | + 0.005202619054859435 * IIIIIIZIIXZX 79 | + 1.1874426099868411 * IIIIIZIIIIIZ 80 | + 0.1096164227655236 * IIIIIZIIIIYY 81 | + 0.1096164227655236 * IIIIIZIIIIXX 82 | + 0.03785919012073294 * IIIIIZIIIYZY 83 | + 0.03785919012073294 * IIIIIZIIIXZX 84 | - 0.03994774599854015 * IIIIIZYZZZZY 85 | - 0.03994774599854015 * IIIIIZXZZZZX 86 | + 0.10961642276552361 * IIIIYYIIIIIZ 87 | + 0.10961642276552361 * IIIIXXIIIIIZ 88 | + 0.016180101112792555 * IIIIYYIIIIYY 89 | + 0.016180101112792555 * IIIIXXIIIIYY 90 | + 0.016180101112792555 * IIIIYYIIIIXX 91 | + 0.016180101112792555 * IIIIXXIIIIXX 92 | + 0.004610737646952412 * IIIIYYIIIYZY 93 | + 0.004610737646952412 * IIIIXXIIIYZY 94 | + 0.004610737646952412 * IIIIYYIIIXZX 95 | + 0.004610737646952412 * IIIIXXIIIXZX 96 | - 0.006671632560015674 * IIIIYYYZZZZY 97 | - 0.006671632560015674 * IIIIXXYZZZZY 98 | - 0.006671632560015674 * IIIIYYXZZZZX 99 | - 0.006671632560015674 * IIIIXXXZZZZX 100 | + 0.03785919012073293 * IIIYZYIIIIIZ 101 | + 0.03785919012073293 * IIIXZXIIIIIZ 102 | + 0.004610737646952412 * IIIYZYIIIIYY 103 | + 0.004610737646952412 * IIIXZXIIIIYY 104 | + 0.004610737646952412 * IIIYZYIIIIXX 105 | + 0.004610737646952412 * IIIXZXIIIIXX 106 | + 0.006154748483964814 * IIIYZYIIIYZY 107 | + 0.006154748483964814 * IIIXZXIIIYZY 108 | + 0.006154748483964814 * IIIYZYIIIXZX 109 | + 0.006154748483964814 * IIIXZXIIIXZX 110 | + 0.0016012814039877306 * IIIYZYYZZZZY 111 | + 0.0016012814039877306 * IIIXZXYZZZZY 112 | + 0.0016012814039877306 * IIIYZYXZZZZX 113 | + 0.0016012814039877306 * IIIXZXXZZZZX 114 | + 0.006463423045538638 * IIYZZYIIYZZY 115 | + 0.006463423045538638 * IIXZZXIIYZZY 116 | + 0.006463423045538638 * IIYZZYIIXZZX 117 | + 0.006463423045538638 * IIXZZXIIXZZX 118 | + 0.006463423045538645 * IYZZZYIYZZZY 119 | + 0.006463423045538645 * IXZZZXIYZZZY 120 | + 0.006463423045538645 * IYZZZYIXZZZX 121 | + 0.006463423045538645 * IXZZZXIXZZZX 122 | - 0.03994774599854015 * YZZZZYIIIIIZ 123 | - 0.03994774599854015 * XZZZZXIIIIIZ 124 | - 0.006671632560015674 * YZZZZYIIIIYY 125 | - 0.006671632560015674 * XZZZZXIIIIYY 126 | - 0.006671632560015674 * YZZZZYIIIIXX 127 | - 0.006671632560015674 * XZZZZXIIIIXX 128 | + 0.0016012814039877306 * YZZZZYIIIYZY 129 | + 0.0016012814039877306 * XZZZZXIIIYZY 130 | + 0.0016012814039877306 * YZZZZYIIIXZX 131 | + 0.0016012814039877306 * XZZZZXIIIXZX 132 | + 0.005292701347809455 * YZZZZYYZZZZY 133 | + 0.005292701347809455 * XZZZZXYZZZZY 134 | + 0.005292701347809455 * YZZZZYXZZZZX 135 | + 0.005292701347809455 * XZZZZXXZZZZX 136 | + 0.2659204627976107 * IIIIZIIIIIIZ 137 | + 0.0037617467246662084 * IIIIZIIIIIYY 138 | + 0.0037617467246662084 * IIIIZIIIIIXX 139 | + 0.004308265667888925 * IIIIZIIIIYZY 140 | + 0.004308265667888925 * IIIIZIIIIXZX 141 | + 0.0006732399864086777 * IIIIZIYZZZZY 142 | + 0.0006732399864086777 * IIIIZIXZZZZX 143 | - 0.021959238000672662 * IIIYYIIIIIIZ 144 | - 0.021959238000672662 * IIIXXIIIIIIZ 145 | - 0.0023400519734885494 * IIIYYIIIIIYY 146 | - 0.0023400519734885494 * IIIXXIIIIIYY 147 | - 0.0023400519734885494 * IIIYYIIIIIXX 148 | - 0.0023400519734885494 * IIIXXIIIIIXX 149 | + 0.005411302855394715 * IIIYYIIIIYZY 150 | + 0.005411302855394715 * IIIXXIIIIYZY 151 | + 0.005411302855394715 * IIIYYIIIIXZX 152 | + 0.005411302855394715 * IIIXXIIIIXZX 153 | + 0.005093678706295895 * IIIYYIYZZZZY 154 | + 0.005093678706295895 * IIIXXIYZZZZY 155 | + 0.005093678706295895 * IIIYYIXZZZZX 156 | + 0.005093678706295895 * IIIXXIXZZZZX 157 | + 0.008452043966135244 * IIYZYIIIYZZY 158 | + 0.008452043966135244 * IIXZXIIIYZZY 159 | + 0.008452043966135244 * IIYZYIIIXZZX 160 | + 0.008452043966135244 * IIXZXIIIXZZX 161 | + 0.008452043966135254 * IYZZYIIYZZZY 162 | + 0.008452043966135254 * IXZZXIIYZZZY 163 | + 0.008452043966135254 * IYZZYIIXZZZX 164 | + 0.008452043966135254 * IXZZXIIXZZZX 165 | + 0.060529656534832735 * YZZZYIIIIIIZ 166 | + 0.060529656534832735 * XZZZXIIIIIIZ 167 | + 0.001135252991315167 * YZZZYIIIIIYY 168 | + 0.001135252991315167 * XZZZXIIIIIYY 169 | + 0.001135252991315167 * YZZZYIIIIIXX 170 | + 0.001135252991315167 * XZZZXIIIIIXX 171 | + 0.0041377332937582905 * YZZZYIIIIYZY 172 | + 0.0041377332937582905 * XZZZXIIIIYZY 173 | + 0.0041377332937582905 * YZZZYIIIIXZX 174 | + 0.0041377332937582905 * XZZZXIIIIXZX 175 | + 0.0021855100038679375 * YZZZYIYZZZZY 176 | + 0.0021855100038679375 * XZZZXIYZZZZY 177 | + 0.0021855100038679375 * YZZZYIXZZZZX 178 | + 0.0021855100038679375 * XZZZXIXZZZZX 179 | + 0.2477435611576671 * IIIZIIIIIIIZ 180 | + 0.003291995085767924 * IIIZIIIIIIYY 181 | + 0.003291995085767924 * IIIZIIIIIIXX 182 | - 0.0021752258828568525 * IIIZIIIIIYZY 183 | - 0.0021752258828568525 * IIIZIIIIIXZX 184 | - 0.003541288974489844 * IIIZIIYZZZZY 185 | - 0.003541288974489844 * IIIZIIXZZZZX 186 | + 0.0028020799368202254 * IIYYIIIIYZZY 187 | + 0.0028020799368202254 * IIXXIIIIYZZY 188 | + 0.0028020799368202254 * IIYYIIIIXZZX 189 | + 0.0028020799368202254 * IIXXIIIIXZZX 190 | + 0.002802079936820229 * IYZYIIIYZZZY 191 | + 0.002802079936820229 * IXZXIIIYZZZY 192 | + 0.002802079936820229 * IYZYIIIXZZZX 193 | + 0.002802079936820229 * IXZXIIIXZZZX 194 | - 0.06646081358040146 * YZZYIIIIIIIZ 195 | - 0.06646081358040146 * XZZXIIIIIIIZ 196 | - 0.0013362186287829577 * YZZYIIIIIIYY 197 | - 0.0013362186287829577 * XZZXIIIIIIYY 198 | - 0.0013362186287829577 * YZZYIIIIIIXX 199 | - 0.0013362186287829577 * XZZXIIIIIIXX 200 | + 0.000517929785659357 * YZZYIIIIIYZY 201 | + 0.000517929785659357 * XZZXIIIIIYZY 202 | + 0.000517929785659357 * YZZYIIIIIXZX 203 | + 0.000517929785659357 * XZZXIIIIIXZX 204 | + 0.0012026333132401498 * YZZYIIYZZZZY 205 | + 0.0012026333132401498 * XZZXIIYZZZZY 206 | + 0.0012026333132401498 * YZZYIIXZZZZX 207 | + 0.0012026333132401498 * XZZXIIXZZZZX 208 | + 0.27884897872323544 * IIZIIIIIIIIZ 209 | + 0.0030746343179687374 * IIZIIIIIIIYY 210 | + 0.0030746343179687374 * IIZIIIIIIIXX 211 | + 0.001070885444001511 * IIZIIIIIIYZY 212 | + 0.001070885444001511 * IIZIIIIIIXZX 213 | - 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0.0018786641092916338 * IZIYYIIIIIII 616 | - 0.0018786641092916338 * IZIXXIIIIIII 617 | + 0.020068532868302513 * YIZZYIIIIIII 618 | + 0.020068532868302513 * XIZZXIIIIIII 619 | + 0.13272766793836765 * ZIIIZIIIIIII 620 | + 0.009602550315799726 * ZIIYYIIIIIII 621 | + 0.009602550315799726 * ZIIXXIIIIIII 622 | + 0.16854612751797537 * IIZZIIIIIIII 623 | - 0.032185080703565454 * YZIYIIIIIIII 624 | - 0.032185080703565454 * XZIXIIIIIIII 625 | + 0.16854612751797557 * IZIZIIIIIIII 626 | - 0.03218508070356551 * YIZYIIIIIIII 627 | - 0.03218508070356551 * XIZXIIIIIIII 628 | + 0.11474769335906368 * ZIIZIIIIIIII 629 | + 0.18445643950497334 * IZZIIIIIIIII 630 | + 0.13259264116744926 * ZIZIIIIIIIII 631 | + 0.13259264116744937 * ZZIIIIIIIIII -------------------------------------------------------------------------------- /Hamiltonian_to_Pennylane.py: -------------------------------------------------------------------------------- 1 | import re 2 | def parse_hamiltonian_string(hamiltonian_str): 3 | """ 4 | Parse the input Hamiltonian string into a list of tuples. 5 | """ 6 | term_pattern = re.compile(r'([\+\-]?\s{0,}\d+\.\d+)\s*\*\s*([IXYZ]+)') 7 | terms = term_pattern.findall(hamiltonian_str) 8 | 9 | parsed_terms = [(term[1], float(term[0].replace(" ", ""))) for term in terms] 10 | return parsed_terms 11 | 12 | def convert_to_pennylane_format(term_str, coefficient): 13 | """ 14 | Convert a term from the parsed format to PennyLane's Hamiltonian format. 15 | """ 16 | operators = list(term_str) 17 | terms = [] 18 | for i, op in enumerate(operators): 19 | if op != 'I': 20 | terms.append(f"{op}{i}") 21 | term_in_pennylane = ' '.join(terms) 22 | if not term_in_pennylane: 23 | term_in_pennylane = "I0" # This ensures we're correctly representing identity terms 24 | return f"({coefficient}) [{term_in_pennylane}]" 25 | 26 | # Input Hamiltonian string 27 | input_str = """ 28 | -51.1139071673799 * IIIIIIIIIIII 29 | + 12.41620827390893 * IIIIIIIIIIIZ 30 | + 0.12057948842535543 * IIIIIIIIIIYY 31 | + 0.12057948842535543 * IIIIIIIIIIXX 32 | + 0.0327578387990602 * IIIIIIIIIYZY 33 | + 0.0327578387990602 * IIIIIIIIIXZX 34 | """ 35 | 36 | # Parse the Hamiltonian 37 | parsed_hamiltonian = parse_hamiltonian_string(input_str) 38 | 39 | # Convert to PennyLane format 40 | converted_hamiltonian = [] 41 | for term_str, coeff in parsed_hamiltonian: 42 | converted_term = convert_to_pennylane_format(term_str, coeff) 43 | converted_hamiltonian.append(converted_term) 44 | 45 | # Join the terms with '+' to get the final Hamiltonian 46 | final_hamiltonian = '\n+ '.join(converted_hamiltonian) 47 | print(final_hamiltonian) 48 | -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- 1 | GNU GENERAL PUBLIC LICENSE 2 | Version 2, June 1991 3 | 4 | Copyright (C) 1989, 1991 Free Software Foundation, Inc., 5 | 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA 6 | Everyone is permitted to copy and distribute verbatim copies 7 | of this license document, but changing it is not allowed. 8 | 9 | Preamble 10 | 11 | The licenses for most software are designed to take away your 12 | freedom to share and change it. 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Of course, the commands you use may 322 | be called something other than `show w' and `show c'; they could even be 323 | mouse-clicks or menu items--whatever suits your program. 324 | 325 | You should also get your employer (if you work as a programmer) or your 326 | school, if any, to sign a "copyright disclaimer" for the program, if 327 | necessary. Here is a sample; alter the names: 328 | 329 | Yoyodyne, Inc., hereby disclaims all copyright interest in the program 330 | `Gnomovision' (which makes passes at compilers) written by James Hacker. 331 | 332 | , 1 April 1989 333 | Ty Coon, President of Vice 334 | 335 | This General Public License does not permit incorporating your program into 336 | proprietary programs. If your program is a subroutine library, you may 337 | consider it more useful to permit linking proprietary applications with the 338 | library. If this is what you want to do, use the GNU Lesser General 339 | Public License instead of this License. 340 | -------------------------------------------------------------------------------- /NoiseModel/fakecairo.pkl: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qccontest/QC-Contest-Demo/68987d80f4380eec50ba2c73b52b99371a1d1726/NoiseModel/fakecairo.pkl -------------------------------------------------------------------------------- /NoiseModel/fakekolkata.pkl: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qccontest/QC-Contest-Demo/68987d80f4380eec50ba2c73b52b99371a1d1726/NoiseModel/fakekolkata.pkl -------------------------------------------------------------------------------- /NoiseModel/fakemontreal.pkl: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qccontest/QC-Contest-Demo/68987d80f4380eec50ba2c73b52b99371a1d1726/NoiseModel/fakemontreal.pkl -------------------------------------------------------------------------------- /NoiseModel_and_SystemModel.ipynb: -------------------------------------------------------------------------------- 1 | { 2 | "cells": [ 3 | { 4 | "cell_type": "markdown", 5 | "metadata": { 6 | "id": "gj3jZbCBSn71" 7 | }, 8 | "source": [ 9 | "# Example Code for Implement the Noise Model" 10 | ] 11 | }, 12 | { 13 | "cell_type": "markdown", 14 | "metadata": { 15 | "id": "54NH9S1vHrq8" 16 | }, 17 | "source": [ 18 | "## Basic Installation" 19 | ] 20 | }, 21 | { 22 | "cell_type": "markdown", 23 | "metadata": { 24 | "id": "R0OZ3HZZS9Me" 25 | }, 26 | "source": [ 27 | "Install required package, we highly recommend participant to use qiskit platform, or at least participants can finish preprocessing at other platform and transfer the circuit to qiskit format, since our noise model is from IBM real machine backend and we restricted some algorithmic seeds which could be varied from different platform." 28 | ] 29 | }, 30 | { 31 | "cell_type": "code", 32 | "execution_count": null, 33 | "metadata": { 34 | "colab": { 35 | "base_uri": "https://localhost:8080/" 36 | }, 37 | "id": "Pi-oJxidjBSw", 38 | "outputId": "57ac6166-c0fb-4d2d-b511-03212ca47f0b" 39 | }, 40 | "outputs": [ 41 | { 42 | "name": "stdout", 43 | "output_type": "stream", 44 | "text": [ 45 | "Collecting qiskit\n", 46 | " Downloading qiskit-0.44.1-py3-none-any.whl (8.2 kB)\n", 47 | "Collecting qiskit-terra==0.25.1 (from qiskit)\n", 48 | " Downloading qiskit_terra-0.25.1-cp38-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (6.1 MB)\n", 49 | "\u001b[2K \u001b[90m━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━\u001b[0m \u001b[32m6.1/6.1 MB\u001b[0m \u001b[31m21.0 MB/s\u001b[0m eta \u001b[36m0:00:00\u001b[0m\n", 50 | "\u001b[?25hCollecting rustworkx>=0.13.0 (from qiskit-terra==0.25.1->qiskit)\n", 51 | " Downloading 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(1.16.0)\n", 116 | "Requirement already satisfied: pbr!=2.1.0,>=2.0.0 in /usr/local/lib/python3.10/dist-packages (from stevedore>=3.0.0->qiskit-terra>=0.21.0->qiskit_aer) (5.11.1)\n", 117 | "Requirement already satisfied: mpmath>=0.19 in /usr/local/lib/python3.10/dist-packages (from sympy>=1.3->qiskit-terra>=0.21.0->qiskit_aer) (1.3.0)\n", 118 | "Installing collected packages: qiskit_aer\n", 119 | "Successfully installed qiskit_aer-0.12.2\n" 120 | ] 121 | } 122 | ], 123 | "source": [ 124 | "!pip install qiskit_aer" 125 | ] 126 | }, 127 | { 128 | "cell_type": "markdown", 129 | "metadata": { 130 | "id": "V30Z6_4G_Sto" 131 | }, 132 | "source": [ 133 | "# Implement Noise Model" 134 | ] 135 | }, 136 | { 137 | "cell_type": "code", 138 | "execution_count": 43, 139 | "metadata": { 140 | "id": "6yqcs2Aejtv7" 141 | }, 142 | "outputs": [], 143 | "source": [ 144 | "import numpy as np\n", 145 | "from qiskit import QuantumCircuit, transpile\n", 146 | "from qiskit.quantum_info import Kraus, SuperOp\n", 147 | "from qiskit_aer import AerSimulator\n", 148 | "from qiskit.tools.visualization import plot_histogram\n", 149 | "from qiskit_aer.noise import (NoiseModel, QuantumError, ReadoutError,\n", 150 | " pauli_error, depolarizing_error, thermal_relaxation_error)\n", 151 | "import numpy as np\n", 152 | "from qiskit.tools.jupyter import *\n", 153 | "import warnings\n", 154 | "warnings.filterwarnings('ignore')\n", 155 | "from qiskit import *\n", 156 | "import time\n", 157 | "from qiskit.providers.aer.noise import NoiseModel\n", 158 | "import qiskit.providers.aer.noise as noise\n", 159 | "from qiskit.utils import QuantumInstance, algorithm_globals" 160 | ] 161 | }, 162 | { 163 | "cell_type": "code", 164 | "execution_count": null, 165 | "metadata": { 166 | "id": "BBENV0zBoJZG" 167 | }, 168 | "outputs": [], 169 | "source": [ 170 | "from qiskit.providers.fake_provider import *" 171 | ] 172 | }, 173 | { 174 | "cell_type": "code", 175 | "execution_count": 65, 176 | "metadata": { 177 | "id": "2CHRkoGUxv9D" 178 | }, 179 | "outputs": [], 180 | "source": [ 181 | "import pickle" 182 | ] 183 | }, 184 | { 185 | "cell_type": "code", 186 | "execution_count": 124, 187 | "metadata": { 188 | "id": "kHk6FZU1ypz2" 189 | }, 190 | "outputs": [], 191 | "source": [ 192 | "with open('NoiseModel/fakekolkata.pkl', 'rb') as file:\n", 193 | " noise_model = pickle.load(file)" 194 | ] 195 | }, 196 | { 197 | "cell_type": "code", 198 | "execution_count": 125, 199 | "metadata": { 200 | "id": "S21Wr7j2y9q4" 201 | }, 202 | "outputs": [], 203 | "source": [ 204 | "noise_model1 = noise.NoiseModel()" 205 | ] 206 | }, 207 | { 208 | "cell_type": "code", 209 | "execution_count": 126, 210 | "metadata": { 211 | "id": "16x2_Y4_yybr" 212 | }, 213 | "outputs": [], 214 | "source": [ 215 | "noise_modelreal = noise_model1.from_dict(noise_model)" 216 | ] 217 | }, 218 | { 219 | "cell_type": "code", 220 | "execution_count": 127, 221 | "metadata": { 222 | "colab": { 223 | "base_uri": "https://localhost:8080/" 224 | }, 225 | "id": "VZXQhYfsz8tU", 226 | "outputId": "a125cd9f-e6f6-44e8-fe0f-2cf61b96f936" 227 | }, 228 | "outputs": [ 229 | { 230 | "data": { 231 | "text/plain": [ 232 | "" 233 | ] 234 | }, 235 | "execution_count": 127, 236 | "metadata": {}, 237 | "output_type": "execute_result" 238 | } 239 | ], 240 | "source": [ 241 | "noise_modelreal" 242 | ] 243 | }, 244 | { 245 | "cell_type": "markdown", 246 | "metadata": { 247 | "id": "ZggP0wgpBwrD" 248 | }, 249 | "source": [ 250 | "Transfer the noise model to Pennylane: https://pennylane.ai/blog/2021/05/how-to-simulate-noise-with-pennylane/" 251 | ] 252 | }, 253 | { 254 | "cell_type": "markdown", 255 | "metadata": { 256 | "id": "QRxsKX9zTc9g" 257 | }, 258 | "source": [ 259 | "Here we require paticipants to fix the algorithm seed in qiskit. *MUST* translate other format circuit to qiskit before any place need algorithm seed. And we give 20, 21, 30, 33, 36, 42, 43, 55, 67, 170 as set of seeds to test results on your side, and the result will be calculated as the average of results from some of those seeds with some hidden seeds. And please use shots as 6000." 260 | ] 261 | }, 262 | { 263 | "cell_type": "code", 264 | "execution_count": null, 265 | "metadata": { 266 | "id": "_z5kT9vNSWus" 267 | }, 268 | "outputs": [], 269 | "source": [ 270 | "seeds = 170\n", 271 | "algorithm_globals.random_seed = seeds\n", 272 | "seed_transpiler = seeds\n", 273 | "shot = 6000" 274 | ] 275 | }, 276 | { 277 | "cell_type": "markdown", 278 | "metadata": { 279 | "id": "vPEQx7yh_dDE" 280 | }, 281 | "source": [ 282 | "# Circuit Transpile and Execution" 283 | ] 284 | }, 285 | { 286 | "cell_type": "code", 287 | "execution_count": null, 288 | "metadata": { 289 | "colab": { 290 | "base_uri": "https://localhost:8080/", 291 | "height": 171 292 | }, 293 | "id": "lJ8S2H4F2uUl", 294 | "outputId": "efd7a7dd-cc85-4fc8-9fdc-9680c15ba8a7" 295 | }, 296 | "outputs": [ 297 | { 298 | "data": { 299 | "text/html": [ 300 | "
       ┌──────────┐  ┌────┐┌─────────┐     ┌─────────────┐      ┌──────────┐»\n",
301 |               "q_0: ──┤ Rz(-π/2) ├──┤ √X ├┤ Rz(π/2) ├──■──┤ Ry(0.84756) ├───■──┤ Rz(-π/2) ├»\n",
302 |               "     ┌─┴──────────┴─┐├───┬┘└─────────┘┌─┴─┐├─────────────┴┐┌─┴─┐└─┬─────┬──┘»\n",
303 |               "q_1: ┤ Rz(-0.25744) ├┤ S ├────────────┤ X ├┤ Ry(-0.84756) ├┤ X ├──┤ Sdg ├───»\n",
304 |               "     └──────────────┘└───┘            └───┘└──────────────┘└───┘  └─────┘   »\n",
305 |               "«         ┌──────┐   ┌─────────┐┌────────────┐\n",
306 |               "«q_0: ────┤ √Xdg ├───┤ Rz(π/2) ├┤ R(5.735,0) ├\n",
307 |               "«     ┌───┴──────┴──┐└──┬───┬──┘└────────────┘\n",
308 |               "«q_1: ┤ Rz(0.25744) ├───┤ I ├─────────────────\n",
309 |               "«     └─────────────┘   └───┘
" 310 | ], 311 | "text/plain": [ 312 | " ┌──────────┐ ┌────┐┌─────────┐ ┌─────────────┐ ┌──────────┐»\n", 313 | "q_0: ──┤ Rz(-π/2) ├──┤ √X ├┤ Rz(π/2) ├──■──┤ Ry(0.84756) ├───■──┤ Rz(-π/2) ├»\n", 314 | " ┌─┴──────────┴─┐├───┬┘└─────────┘┌─┴─┐├─────────────┴┐┌─┴─┐└─┬─────┬──┘»\n", 315 | "q_1: ┤ Rz(-0.25744) ├┤ S ├────────────┤ X ├┤ Ry(-0.84756) ├┤ X ├──┤ Sdg ├───»\n", 316 | " └──────────────┘└───┘ └───┘└──────────────┘└───┘ └─────┘ »\n", 317 | "« ┌──────┐ ┌─────────┐┌────────────┐\n", 318 | "«q_0: ────┤ √Xdg ├───┤ Rz(π/2) ├┤ R(5.735,0) ├\n", 319 | "« ┌───┴──────┴──┐└──┬───┬──┘└────────────┘\n", 320 | "«q_1: ┤ Rz(0.25744) ├───┤ I ├─────────────────\n", 321 | "« └─────────────┘ └───┘ " 322 | ] 323 | }, 324 | "execution_count": 18, 325 | "metadata": {}, 326 | "output_type": "execute_result" 327 | } 328 | ], 329 | "source": [ 330 | "from qiskit.circuit.random import random_circuit\n", 331 | "from qiskit_aer.primitives import Estimator\n", 332 | "circuit = random_circuit(2, 2, seed=0).decompose(reps=1)\n", 333 | "circuit.draw()" 334 | ] 335 | }, 336 | { 337 | "cell_type": "markdown", 338 | "metadata": { 339 | "id": "ailYlmao_jBV" 340 | }, 341 | "source": [ 342 | "Transpile the circuit based on given system model from IBMQ_Montreal." 343 | ] 344 | }, 345 | { 346 | "cell_type": "code", 347 | "execution_count": null, 348 | "metadata": { 349 | "id": "SI275sum_rFg" 350 | }, 351 | "outputs": [], 352 | "source": [ 353 | "system_model = FakeMontreal()" 354 | ] 355 | }, 356 | { 357 | "cell_type": "code", 358 | "execution_count": null, 359 | "metadata": { 360 | "id": "65IYl_7U_zOh" 361 | }, 362 | "outputs": [], 363 | "source": [ 364 | "transpiled_circuit = transpile(circuit, backend=system_model)" 365 | ] 366 | }, 367 | { 368 | "cell_type": "code", 369 | "execution_count": null, 370 | "metadata": { 371 | "colab": { 372 | "base_uri": "https://localhost:8080/" 373 | }, 374 | "id": "Ld6bpObI-l0n", 375 | "outputId": "18744ccd-0234-425a-e3cf-741452d8cad5" 376 | }, 377 | "outputs": [ 378 | { 379 | "name": "stdout", 380 | "output_type": "stream", 381 | "text": [ 382 | ">>> Observable: ['IIIIIIIIIIIIIIIIIIIIIIIIIXZ']\n" 383 | ] 384 | } 385 | ], 386 | "source": [ 387 | "from qiskit.quantum_info import SparsePauliOp\n", 388 | "\n", 389 | "observable = SparsePauliOp(\"IIIIIIIIIIIIIIIIIIIIIIIIIXZ\")\n", 390 | "print(f\">>> Observable: {observable.paulis}\")" 391 | ] 392 | }, 393 | { 394 | "cell_type": "markdown", 395 | "metadata": { 396 | "id": "1UmOoQMZ_42L" 397 | }, 398 | "source": [ 399 | "Evaluate on the qiskit Estimator." 400 | ] 401 | }, 402 | { 403 | "cell_type": "code", 404 | "execution_count": 128, 405 | "metadata": { 406 | "id": "M6ACRPs4_GRi" 407 | }, 408 | "outputs": [], 409 | "source": [ 410 | "estimator = Estimator(\n", 411 | " backend_options = {\n", 412 | " 'method': 'statevector',\n", 413 | " 'device': 'CPU',\n", 414 | " 'noise_model': noise_modelreal\n", 415 | " },\n", 416 | " run_options = {\n", 417 | " 'shots': shot,\n", 418 | " 'seed': seeds,\n", 419 | " },\n", 420 | " skip_transpilation=True\n", 421 | ")" 422 | ] 423 | }, 424 | { 425 | "cell_type": "code", 426 | "execution_count": 129, 427 | "metadata": { 428 | "colab": { 429 | "base_uri": "https://localhost:8080/" 430 | }, 431 | "id": "2GFiw5SC-ouq", 432 | "outputId": "dcf84b52-9a53-4cb8-a7ea-b31aa9ed8630" 433 | }, 434 | "outputs": [ 435 | { 436 | "name": "stdout", 437 | "output_type": "stream", 438 | "text": [ 439 | ">>> EstimatorResult(values=array([0.44766667]), metadata=[{'shots': 6000, 'variance': 0.7995945555555556, 'simulator_metadata': [{'noise': 'kraus', 'batched_shots_optimization': False, 'measure_sampling': False, 'parallel_shots': 2, 'remapped_qubits': False, 'active_input_qubits': [0, 1], 'num_clbits': 2, 'parallel_state_update': 1, 'num_qubits': 2, 'device': 'CPU', 'input_qubit_map': [[1, 1], [0, 0]], 'method': 'statevector', 'fusion': {'applied': False, 'max_fused_qubits': 2, 'threshold': 14, 'enabled': True}}]}])\n" 440 | ] 441 | } 442 | ], 443 | "source": [ 444 | "job = estimator.run(transpiled_circuit,observable)\n", 445 | "result = job.result()\n", 446 | "print(f\">>> {result}\")" 447 | ] 448 | }, 449 | { 450 | "cell_type": "markdown", 451 | "metadata": { 452 | "id": "hw8SxNyclYyT" 453 | }, 454 | "source": [ 455 | "## Obtain the Duration of Quantum Circuit" 456 | ] 457 | }, 458 | { 459 | "cell_type": "code", 460 | "execution_count": null, 461 | "metadata": { 462 | "id": "F-djGu7_BGiY" 463 | }, 464 | "outputs": [], 465 | "source": [ 466 | "from qiskit import pulse" 467 | ] 468 | }, 469 | { 470 | "cell_type": "markdown", 471 | "metadata": { 472 | "id": "rvKZMDXUBLfA" 473 | }, 474 | "source": [ 475 | "Do remember to set the optimization_level to 0 if your circuit is already transpiled!!!" 476 | ] 477 | }, 478 | { 479 | "cell_type": "code", 480 | "execution_count": null, 481 | "metadata": { 482 | "id": "_julUiabi5iI" 483 | }, 484 | "outputs": [], 485 | "source": [ 486 | "with pulse.build(system_model) as my_program1:\n", 487 | " with pulse.transpiler_settings(optimization_level=0):\n", 488 | " pulse.call(transpiled_circuit)" 489 | ] 490 | }, 491 | { 492 | "cell_type": "code", 493 | "execution_count": null, 494 | "metadata": { 495 | "colab": { 496 | "base_uri": "https://localhost:8080/" 497 | }, 498 | "id": "E3jGzVpNkT00", 499 | "outputId": "4cf0d4da-f938-49c0-a382-7d5253ba6152" 500 | }, 501 | "outputs": [ 502 | { 503 | "data": { 504 | "text/plain": [ 505 | "4096" 506 | ] 507 | }, 508 | "execution_count": 41, 509 | "metadata": {}, 510 | "output_type": "execute_result" 511 | } 512 | ], 513 | "source": [ 514 | "my_program1.duration" 515 | ] 516 | }, 517 | { 518 | "cell_type": "markdown", 519 | "metadata": { 520 | "id": "wWbOzBXbBT_Y" 521 | }, 522 | "source": [ 523 | "# Save the Circuit in QASM Format" 524 | ] 525 | }, 526 | { 527 | "cell_type": "code", 528 | "execution_count": null, 529 | "metadata": { 530 | "colab": { 531 | "base_uri": "https://localhost:8080/", 532 | "height": 55 533 | }, 534 | "id": "0_4SdcY1BYMe", 535 | "outputId": "c1f652a2-7da4-4f2a-e616-a6ec1d5b2990" 536 | }, 537 | "outputs": [ 538 | { 539 | "data": { 540 | "application/vnd.google.colaboratory.intrinsic+json": { 541 | "type": "string" 542 | }, 543 | "text/plain": [ 544 | "'OPENQASM 2.0;\\ninclude \"qelib1.inc\";\\nqreg q[27];\\nrz(-pi/2) q[0];\\nsx q[0];\\nrz(pi/2) q[0];\\nrz(1.3133520832156265) q[1];\\ncx q[0],q[1];\\nrz(-pi) q[0];\\nsx q[0];\\nrz(2.2940326955930868) q[0];\\nsx q[0];\\nsx q[1];\\nrz(2.294032695593086) q[1];\\nsx q[1];\\nrz(-pi) q[1];\\ncx q[0],q[1];\\nrz(2.1189692017768795) q[0];\\nsx q[0];\\nrz(-pi/2) q[0];\\nrz(-1.313352083215627) q[1];\\n'" 545 | ] 546 | }, 547 | "execution_count": 42, 548 | "metadata": {}, 549 | "output_type": "execute_result" 550 | } 551 | ], 552 | "source": [ 553 | "transpiled_circuit.qasm()" 554 | ] 555 | } 556 | ], 557 | "metadata": { 558 | "colab": { 559 | "provenance": [] 560 | }, 561 | "kernelspec": { 562 | "display_name": "Python 3 (ipykernel)", 563 | "language": "python", 564 | "name": "python3" 565 | }, 566 | "language_info": { 567 | "codemirror_mode": { 568 | "name": "ipython", 569 | "version": 3 570 | }, 571 | "file_extension": ".py", 572 | "mimetype": "text/x-python", 573 | "name": "python", 574 | "nbconvert_exporter": "python", 575 | "pygments_lexer": "ipython3", 576 | "version": "3.10.9" 577 | } 578 | }, 579 | "nbformat": 4, 580 | "nbformat_minor": 0 581 | } 582 | -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | # Python example code for the ACM/IEEE Quantum Computing for Drug Discovery Challenge at ICCAD 2023 2 | 3 | ## What's in this repository? 4 | 5 | This repository contains a simple example to illustrate how to train the variational quantum eigensolver on the Qiskit platform and evaluate the comprehensive performances in terms of accuracy, quantum resource cost, and classical computation resource cost. 6 | 7 | For this example, we implemented a UCCSD ansatz with a Hartree-fork initial state. You can use different techniques to construct the ansatz and find the initial state for your implementation. We required all participants to read the [Example_Code](https://github.com/qccontest/QC-Contest-Demo/blob/main/examplecode.ipynb), as we describe details in the .ipynb file, with examples of implementation, how to calculate the accuracy, and how to obtain the circuit duration. 8 | 9 | And we release the noise model and system model, we require participant to follow the topology map from FakeMontreal. And we provide three noise models extracted from FakeCairo, FakeMontreal, and FakeKolkata. Please refer to the [NoiseModel and SystemModel](https://github.com/qccontest/QC-Contest-Demo/blob/main/NoiseModel_and_SystemModel.ipynb). 10 | 11 | 12 | ## How do I find the dataset? 13 | 14 | You can find the Hamiltonian for the target molecule at [Hamiltonian](https://github.com/qccontest/QC-Contest-Demo/tree/main/Hamiltonian). And we also recommend participants some seeds for algorithmic, transpiling, and measurement in Qiskit; the final results should be the average of 10 different seeds: 5 in [Seeds](https://github.com/qccontest/QC-Contest-Demo/blob/main/algorithm_seeds/requiredseeds.txt), and other 5 will be selected from hidden test seeds set. You can find the noise models at [NoiseModel](https://github.com/qccontest/QC-Contest-Demo/tree/main/NoiseModel). 15 | 16 | ## Convert given Hamiltonian to compatible with pennylane: 17 | 18 | You can find the example code to convert the given Hamiltonian to compatible with pennylane at [converter](https://github.com/qccontest/QC-Contest-Demo/blob/main/Hamiltonian_to_pennylane.py). -------------------------------------------------------------------------------- /algorithm_seeds/requiredseeds.txt: -------------------------------------------------------------------------------- 1 | 20, 2 | 21, 3 | 30, 4 | 33, 5 | 36, 6 | 42, 7 | 43, 8 | 55, 9 | 67, 10 | 170 -------------------------------------------------------------------------------- /examplecode.ipynb: -------------------------------------------------------------------------------- 1 | { 2 | "cells": [ 3 | { 4 | "cell_type": "markdown", 5 | "metadata": { 6 | "id": "gj3jZbCBSn71" 7 | }, 8 | "source": [ 9 | "# Example Code for Estimating the Ground State Energy of Hydroxyl (·OH)" 10 | ] 11 | }, 12 | { 13 | "cell_type": "markdown", 14 | "metadata": { 15 | "id": "54NH9S1vHrq8" 16 | }, 17 | "source": [ 18 | "## Basic Installation" 19 | ] 20 | }, 21 | { 22 | "cell_type": "markdown", 23 | "metadata": { 24 | "id": "R0OZ3HZZS9Me" 25 | }, 26 | "source": [ 27 | "Install required package, we highly recommend participant to use qiskit platform, or at least participants can finish preprocessing at other platform and transfer the circuit to qiskit format, since our noise model is from IBM real machine backend and we restricted some algorithmic seeds which could be varied from different platform." 28 | ] 29 | }, 30 | { 31 | "cell_type": "code", 32 | "execution_count": null, 33 | "metadata": { 34 | "colab": { 35 | "base_uri": "https://localhost:8080/" 36 | }, 37 | "id": "Pi-oJxidjBSw", 38 | "outputId": "d23754fa-04a2-4afc-fce2-cc4d90db62d4" 39 | }, 40 | "outputs": [ 41 | { 42 | "name": "stdout", 43 | "output_type": "stream", 44 | "text": [ 45 | "Collecting qiskit\n", 46 | " Downloading qiskit-0.44.1-py3-none-any.whl (8.2 kB)\n", 47 | "Collecting qiskit-terra==0.25.1 (from qiskit)\n", 48 | " Downloading qiskit_terra-0.25.1-cp38-abi3-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (6.1 MB)\n", 49 | "\u001b[2K \u001b[90m━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━\u001b[0m \u001b[32m6.1/6.1 MB\u001b[0m \u001b[31m12.8 MB/s\u001b[0m eta \u001b[36m0:00:00\u001b[0m\n", 50 | "\u001b[?25hCollecting rustworkx>=0.13.0 (from qiskit-terra==0.25.1->qiskit)\n", 51 | " Downloading rustworkx-0.13.1-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (2.0 MB)\n", 52 | "\u001b[2K \u001b[90m━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━\u001b[0m \u001b[32m2.0/2.0 MB\u001b[0m \u001b[31m26.9 MB/s\u001b[0m eta \u001b[36m0:00:00\u001b[0m\n", 53 | "\u001b[?25hRequirement already satisfied: numpy>=1.17 in /usr/local/lib/python3.10/dist-packages (from qiskit-terra==0.25.1->qiskit) (1.23.5)\n", 54 | "Collecting ply>=3.10 (from 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"153f1581-81d4-43b0-d14e-40f75cd99e39" 123 | }, 124 | "outputs": [ 125 | { 126 | "name": "stdout", 127 | "output_type": "stream", 128 | "text": [ 129 | "Collecting qiskit_aer\n", 130 | " Downloading qiskit_aer-0.12.2-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (12.8 MB)\n", 131 | "\u001b[2K \u001b[90m━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━\u001b[0m \u001b[32m12.8/12.8 MB\u001b[0m \u001b[31m6.8 MB/s\u001b[0m eta \u001b[36m0:00:00\u001b[0m\n", 132 | "\u001b[?25hRequirement already satisfied: qiskit-terra>=0.21.0 in /usr/local/lib/python3.10/dist-packages (from qiskit_aer) (0.25.1)\n", 133 | "Requirement already satisfied: numpy>=1.16.3 in /usr/local/lib/python3.10/dist-packages (from qiskit_aer) (1.23.5)\n", 134 | "Requirement already satisfied: scipy>=1.0 in /usr/local/lib/python3.10/dist-packages (from qiskit_aer) (1.10.1)\n", 135 | "Requirement already satisfied: rustworkx>=0.13.0 in /usr/local/lib/python3.10/dist-packages (from qiskit-terra>=0.21.0->qiskit_aer) 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"Ib7BjPjxvJNk" 161 | }, 162 | "outputs": [], 163 | "source": [ 164 | "from qiskit_nature.units import DistanceUnit\n", 165 | "from qiskit_nature.second_q.drivers import PySCFDriver\n", 166 | "from qiskit_nature.second_q.mappers import JordanWignerMapper,ParityMapper,QubitConverter\n", 167 | "from qiskit.algorithms.minimum_eigensolvers import VQE\n", 168 | "from qiskit.algorithms.optimizers import SLSQP\n", 169 | "from qiskit_aer.primitives import Estimator\n", 170 | "from qiskit_nature.second_q.circuit.library import HartreeFock, UCCSD\n", 171 | "import numpy as np\n", 172 | "import pylab\n", 173 | "import qiskit.providers\n", 174 | "from qiskit import Aer,pulse, QuantumCircuit\n", 175 | "from qiskit.utils import QuantumInstance, algorithm_globals\n", 176 | "import time" 177 | ] 178 | }, 179 | { 180 | "cell_type": "markdown", 181 | "metadata": { 182 | "id": "QRxsKX9zTc9g" 183 | }, 184 | "source": [ 185 | "Here we require paticipants to fix the algorithm seed in qiskit. MUST translate other format circuit to qiskit before any place need algorithm seed. And we give 20, 21, 30, 33, 36, 42, 43, 55, 67, 170 as set of seeds to test results on your side, and the result will be calculated as the average of results from some of those seeds with some hidden seeds. And please use shots as 6000." 186 | ] 187 | }, 188 | { 189 | "cell_type": "code", 190 | "execution_count": null, 191 | "metadata": { 192 | "id": "_z5kT9vNSWus" 193 | }, 194 | "outputs": [], 195 | "source": [ 196 | "seeds = 170\n", 197 | "algorithm_globals.random_seed = seeds\n", 198 | "seed_transpiler = seeds\n", 199 | "iterations = 125\n", 200 | "shot = 6000" 201 | ] 202 | }, 203 | { 204 | "cell_type": "markdown", 205 | "metadata": { 206 | "id": "67IPjEJPJAWk" 207 | }, 208 | "source": [ 209 | "## Generate Hamiltonian and Pauli String" 210 | ] 211 | }, 212 | { 213 | "cell_type": "markdown", 214 | "metadata": { 215 | "id": "7TljW2BrJKHC" 216 | }, 217 | "source": [ 218 | "At this step, the example code uses PySCF to generate the hamiltonian of hydroxyl with basis function as 'sto3g' to fit the spin orbital, then uses JordanWignerMapper to map the fermionic terms to pauli strings. To be noticed, other chemistry tool also allowed to be used at this step, but keep in mind to use 'sto-3g' and Jordan Wigner Mapper which should gives 12 qubits and 631 paulil terms." 219 | ] 220 | }, 221 | { 222 | "cell_type": "code", 223 | "execution_count": null, 224 | "metadata": { 225 | "id": "kXSoiGtopCRX" 226 | }, 227 | "outputs": [], 228 | "source": [ 229 | "ultra_simplified_ala_string = \"\"\"\n", 230 | "O 0.0 0.0 0.0\n", 231 | "H 0.45 -0.1525 -0.8454\n", 232 | "\"\"\"\n", 233 | "\n", 234 | "driver = PySCFDriver(\n", 235 | " atom=ultra_simplified_ala_string.strip(),\n", 236 | " basis='sto3g',\n", 237 | " charge=1,\n", 238 | " spin=0,\n", 239 | " unit=DistanceUnit.ANGSTROM\n", 240 | ")\n", 241 | "qmolecule = driver.run()" 242 | ] 243 | }, 244 | { 245 | "cell_type": "code", 246 | "execution_count": null, 247 | "metadata": { 248 | "colab": { 249 | "base_uri": "https://localhost:8080/" 250 | }, 251 | "id": "ojwVkSeRwTH4", 252 | "outputId": "127b9320-1734-4c77-e753-677181892158" 253 | }, 254 | "outputs": [ 255 | { 256 | "name": "stdout", 257 | "output_type": "stream", 258 | "text": [ 259 | "Polynomial Tensor\n", 260 | " \"+-\":\n", 261 | "[[-3.21461222e+01 5.59899100e-01 1.87617178e-01 -8.82935672e-16\n", 262 | " 5.24041109e-16 -1.94702445e-01]\n", 263 | " [ 5.59899100e-01 -7.35898345e+00 -2.46352634e-01 1.62827403e-15\n", 264 | " -6.24537640e-16 9.51226718e-01]\n", 265 | " [ 1.87617178e-01 -2.46352634e-01 -6.56995119e+00 -2.60483168e-15\n", 266 | " 3.30435485e-15 -1.09726793e+00]\n", 267 | " [-8.81884087e-16 1.65690925e-15 -2.62384089e-15 -6.94886145e+00\n", 268 | " -5.91762610e-16 6.31170002e-15]\n", 269 | " [ 5.24315261e-16 -8.02073589e-16 2.84157066e-15 -6.38131808e-16\n", 270 | " -6.94886145e+00 -2.17814296e-15]\n", 271 | " [-1.94702445e-01 9.51226718e-01 -1.09726793e+00 6.25309946e-15\n", 272 | " -1.88022334e-15 -4.64967973e+00]]\n", 273 | " \"++--\":\n", 274 | "[[[[ 4.74977044e+00 -4.38465691e-01 -1.51436760e-01 7.24476990e-16\n", 275 | " -3.88796601e-16 1.59790984e-01]\n", 276 | " [-4.38465691e-01 6.47204045e-02 1.84429506e-02 -9.30841809e-17\n", 277 | " 5.68926263e-17 -2.66865302e-02]\n", 278 | " [-1.51436760e-01 1.84429506e-02 2.46189939e-02 1.21320840e-17\n", 279 | " -1.54173925e-17 6.40512562e-03]\n", 280 | " [ 7.24430816e-16 -9.31221507e-17 1.19056319e-17 2.58536922e-02\n", 281 | " 2.21988241e-18 -3.64428746e-17]\n", 282 | " [-3.88404794e-16 5.67051397e-17 -1.82724467e-17 2.27176144e-18\n", 283 | " 2.58536922e-02 1.05122911e-17]\n", 284 | " [ 1.59790984e-01 -2.66865302e-02 6.40512562e-03 -3.57499158e-17\n", 285 | " 1.09506345e-17 2.11708054e-02]]\n", 286 | "\n", 287 | " [[-4.38465691e-01 6.47204045e-02 1.84429506e-02 -9.31504069e-17\n", 288 | " 5.66192888e-17 -2.66865302e-02]\n", 289 | " [ 1.06368185e+00 -1.50469869e-02 -1.72330627e-02 7.02052427e-17\n", 290 | " -1.73646258e-17 -2.69295995e-03]\n", 291 | " [ 8.78369520e-02 -9.36020789e-03 2.16452114e-02 6.34579252e-17\n", 292 | " -4.90114501e-17 2.03747148e-02]\n", 293 | " [-5.48150348e-16 4.23608673e-17 6.28083358e-17 3.38081759e-02\n", 294 | " 2.88216658e-18 -1.09069051e-16]\n", 295 | " [ 3.66496402e-16 -1.78748680e-17 -4.33447936e-17 2.90305637e-18\n", 296 | " 3.38081759e-02 5.47633575e-17]\n", 297 | " [-2.42118626e-01 4.54101197e-03 1.65509332e-02 -8.74434055e-17\n", 298 | " 4.82372795e-17 8.74204002e-03]]\n", 299 | "\n", 300 | " [[-1.51436760e-01 1.84429506e-02 2.46189939e-02 1.23773822e-17\n", 301 | " -1.42337373e-17 6.40512562e-03]\n", 302 | " [ 8.78369520e-02 -9.36020789e-03 2.16452114e-02 6.37202600e-17\n", 303 | " -4.92278725e-17 2.03747148e-02]\n", 304 | " [ 9.90974245e-01 -1.31679803e-02 8.70090353e-03 6.90528257e-17\n", 305 | " -4.35665755e-17 1.41651559e-02]\n", 306 | " [ 7.92260256e-16 -3.35131299e-18 -4.70973204e-18 1.12083197e-02\n", 307 | " 7.42438741e-19 -4.81922837e-17]\n", 308 | " [-8.27130721e-16 1.60787927e-17 -5.70933205e-18 1.21020955e-18\n", 309 | " 1.12083197e-02 2.98183089e-17]\n", 310 | " [ 2.65843254e-01 -5.34487452e-03 2.07171914e-03 -6.37236038e-17\n", 311 | " 3.05883726e-17 4.81053325e-03]]\n", 312 | "\n", 313 | " [[ 7.24571403e-16 -9.30202783e-17 1.18272195e-17 2.58536922e-02\n", 314 | " 1.69759213e-18 -3.65737995e-17]\n", 315 | " [-5.39239603e-16 4.31393160e-17 6.37130672e-17 3.38081759e-02\n", 316 | " 2.18338891e-18 -1.09303631e-16]\n", 317 | " [ 7.49903648e-16 -5.47339587e-18 -5.20374258e-18 1.12083197e-02\n", 318 | " 7.03021251e-19 -4.72079797e-17]\n", 319 | " [ 1.11539591e+00 -1.22985373e-02 -4.28354178e-03 -8.57663554e-17\n", 320 | " -1.11141380e-17 4.10551212e-03]\n", 321 | " [ 1.00123594e-16 -8.18581456e-19 2.00060773e-19 2.58840313e-17\n", 322 | " -5.32182436e-17 -3.40435851e-18]\n", 323 | " [-1.50218446e-15 3.48005682e-17 -5.76914755e-17 -1.03687761e-02\n", 324 | " -8.21145299e-19 -2.70275201e-17]]\n", 325 | "\n", 326 | " [[-3.88323261e-16 5.66984311e-17 -1.59943942e-17 1.84578444e-18\n", 327 | " 2.58536922e-02 1.09406915e-17]\n", 328 | " [ 3.52870110e-16 -1.68689532e-17 -4.16289093e-17 3.13557961e-18\n", 329 | " 3.38081759e-02 5.32781046e-17]\n", 330 | " [-7.23164203e-16 1.06974064e-17 -8.71646015e-18 1.20575403e-18\n", 331 | " 1.12083197e-02 3.21839715e-17]\n", 332 | " [ 9.40581232e-17 -1.23339810e-18 9.44441752e-20 2.58851111e-17\n", 333 | " -5.32163381e-17 -3.37840333e-18]\n", 334 | " [ 1.11539591e+00 -1.22985373e-02 -4.28354178e-03 2.01360261e-17\n", 335 | " 4.04697185e-17 4.10551212e-03]\n", 336 | " [ 4.11197955e-16 -4.53951805e-18 3.75183956e-17 -1.50278168e-18\n", 337 | " -1.03687761e-02 2.56340630e-17]]\n", 338 | "\n", 339 | " [[ 1.59790984e-01 -2.66865302e-02 6.40512562e-03 -3.59120826e-17\n", 340 | " 1.24559962e-17 2.11708054e-02]\n", 341 | " [-2.42118626e-01 4.54101197e-03 1.65509332e-02 -8.74066404e-17\n", 342 | " 4.73584059e-17 8.74204002e-03]\n", 343 | " [ 2.65843254e-01 -5.34487452e-03 2.07171914e-03 -6.27020064e-17\n", 344 | " 2.67155371e-17 4.81053325e-03]\n", 345 | " [-1.48775154e-15 2.90575085e-17 -5.97666678e-17 -1.03687761e-02\n", 346 | " -7.57781926e-19 -2.38508163e-17]\n", 347 | " [ 4.06961607e-16 -2.14231200e-17 2.81168681e-17 -1.41381198e-18\n", 348 | " -1.03687761e-02 3.27017641e-17]\n", 349 | " [ 7.34481338e-01 -5.21692816e-03 -1.59999430e-02 8.16176132e-17\n", 350 | " -3.39730589e-17 -8.28037465e-03]]]\n", 351 | "\n", 352 | "\n", 353 | " [[[-4.38465691e-01 1.06368185e+00 8.78369520e-02 -5.35910453e-16\n", 354 | " 3.43872131e-16 -2.42118626e-01]\n", 355 | " [ 6.47204045e-02 -1.50469869e-02 -9.36020789e-03 4.28369574e-17\n", 356 | " -1.43660655e-17 4.54101197e-03]\n", 357 | " [ 1.84429506e-02 -1.72330627e-02 2.16452114e-02 6.44342499e-17\n", 358 | " -4.19486399e-17 1.65509332e-02]\n", 359 | " [-9.29058247e-17 6.98668380e-17 6.31475005e-17 3.38081759e-02\n", 360 | " 3.31790528e-18 -8.75405678e-17]\n", 361 | " [ 5.67277859e-17 -1.53215091e-17 -4.85621115e-17 2.44672925e-18\n", 362 | " 3.38081759e-02 4.60827489e-17]\n", 363 | " [-2.66865302e-02 -2.69295995e-03 2.03747148e-02 -1.08128859e-16\n", 364 | " 5.08621033e-17 8.74204002e-03]]\n", 365 | "\n", 366 | " [[ 6.47204045e-02 -1.50469869e-02 -9.36020789e-03 4.35448404e-17\n", 367 | " -1.79984331e-17 4.54101197e-03]\n", 368 | " [-1.50469869e-02 7.82246148e-01 -2.82736344e-02 3.39353123e-17\n", 369 | " 2.20405365e-17 -1.20862414e-01]\n", 370 | " [-9.36020789e-03 -2.82736344e-02 1.38461310e-01 8.60434409e-17\n", 371 | " -6.25764749e-17 2.11790621e-02]\n", 372 | " [ 4.13902300e-17 3.00566002e-17 8.79577253e-17 1.56942623e-01\n", 373 | " 1.38225127e-17 -1.20741051e-16]\n", 374 | " [-1.76676497e-17 3.65177125e-17 -6.64746742e-17 1.02655892e-17\n", 375 | " 1.56942623e-01 1.12548069e-16]\n", 376 | " [ 4.54101197e-03 -1.20862414e-01 2.11790621e-02 -1.15892170e-16\n", 377 | " 7.05562194e-17 8.19731113e-02]]\n", 378 | "\n", 379 | " [[ 1.84429506e-02 -1.72330627e-02 2.16452114e-02 6.45625642e-17\n", 380 | " -4.24615059e-17 1.65509332e-02]\n", 381 | " [-9.36020789e-03 -2.82736344e-02 1.38461310e-01 8.88800264e-17\n", 382 | " -5.92794260e-17 2.11790621e-02]\n", 383 | " [-1.31679803e-02 7.08160916e-01 6.20624861e-02 4.88276296e-17\n", 384 | " -4.34734101e-17 -5.09591903e-02]\n", 385 | " [-9.87675418e-19 4.05327840e-16 1.57619048e-16 4.03035161e-02\n", 386 | " 8.25647277e-20 -3.98039270e-16]\n", 387 | " [ 1.09584032e-17 -3.55268600e-16 -1.24140785e-16 -1.98663844e-19\n", 388 | " 4.03035161e-02 2.16461227e-16]\n", 389 | " [-5.34487452e-03 1.01782960e-01 6.86961222e-02 -5.78121451e-16\n", 390 | " 2.77198720e-16 -6.06860239e-02]]\n", 391 | "\n", 392 | " [[-9.28776972e-17 6.99681176e-17 6.37296043e-17 3.38081759e-02\n", 393 | " 2.71079825e-18 -8.64492136e-17]\n", 394 | " [ 4.23244955e-17 3.23924272e-17 9.13590214e-17 1.56942623e-01\n", 395 | " 1.33234998e-17 -1.20900809e-16]\n", 396 | " [-3.07253557e-18 3.86868712e-16 1.58661120e-16 4.03035161e-02\n", 397 | " -4.00000394e-18 -3.84586644e-16]\n", 398 | " [-1.22985373e-02 7.77829097e-01 4.78181725e-02 -6.77175431e-16\n", 399 | " 1.21910042e-16 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"\n", 418 | " [[-2.66865302e-02 -2.69295995e-03 2.03747148e-02 -1.09074335e-16\n", 419 | " 5.29549700e-17 8.74204002e-03]\n", 420 | " [ 4.54101197e-03 -1.20862414e-01 2.11790621e-02 -1.27669563e-16\n", 421 | " 8.42130505e-17 8.19731113e-02]\n", 422 | " [-5.34487452e-03 1.01782960e-01 6.86961222e-02 -5.73001239e-16\n", 423 | " 3.29943651e-16 -6.06860239e-02]\n", 424 | " [ 3.10891974e-17 -5.72139020e-16 -5.77027032e-16 -4.16508161e-02\n", 425 | " -1.21923342e-17 3.62230683e-16]\n", 426 | " [-1.93102143e-17 7.76700134e-17 4.24052734e-16 -8.09144058e-18\n", 427 | " -4.16508161e-02 -3.25314295e-16]\n", 428 | " [-5.21692816e-03 6.12883783e-01 -9.90962252e-02 4.84790294e-16\n", 429 | " -2.85955856e-16 -1.95498046e-02]]]\n", 430 | "\n", 431 | "\n", 432 | " [[[-1.51436760e-01 8.78369520e-02 9.90974245e-01 7.38970583e-16\n", 433 | " -5.50416065e-16 2.65843254e-01]\n", 434 | " [ 1.84429506e-02 -9.36020789e-03 -1.31679803e-02 -7.16785738e-18\n", 435 | " -1.70018886e-17 -5.34487452e-03]\n", 436 | " [ 2.46189939e-02 2.16452114e-02 8.70090353e-03 -7.60223159e-18\n", 437 | " -1.73638175e-17 2.07171914e-03]\n", 438 | " [ 1.06045893e-17 6.31516161e-17 6.93132294e-17 1.12083197e-02\n", 439 | " 5.36401908e-19 -6.24519954e-17]\n", 440 | " [-1.65377232e-17 -4.35391111e-17 -4.03188552e-17 5.44671107e-19\n", 441 | " 1.12083197e-02 2.59803830e-17]\n", 442 | " [ 6.40512562e-03 2.03747148e-02 1.41651559e-02 -4.77118497e-17\n", 443 | " 4.45946429e-17 4.81053325e-03]]\n", 444 | "\n", 445 | " [[ 1.84429506e-02 -9.36020789e-03 -1.31679803e-02 -7.00325155e-18\n", 446 | " -1.71569887e-17 -5.34487452e-03]\n", 447 | " [-1.72330627e-02 -2.82736344e-02 7.08160916e-01 3.92718519e-16\n", 448 | " -2.62930241e-16 1.01782960e-01]\n", 449 | " [ 2.16452114e-02 1.38461310e-01 6.20624861e-02 1.56683619e-16\n", 450 | " -1.42692749e-16 6.86961222e-02]\n", 451 | " [ 6.28083358e-17 9.14271723e-17 5.48165483e-17 4.03035161e-02\n", 452 | " 2.21804381e-18 -5.84375100e-16]\n", 453 | " [-4.16100701e-17 -3.87190986e-17 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1.12083197e-02\n", 472 | " 7.86224323e-19 -6.34977229e-17]\n", 473 | " [ 6.29176851e-17 9.34432656e-17 4.58916588e-17 4.03035161e-02\n", 474 | " 6.15329727e-19 -5.81776032e-16]\n", 475 | " [-6.41110209e-18 1.50202531e-16 3.48946405e-16 5.15571898e-02\n", 476 | " 1.34855237e-17 1.64103518e-16]\n", 477 | " [-4.28354178e-03 4.78181725e-02 7.25741700e-01 3.03308905e-16\n", 478 | " -3.59885921e-16 1.36326286e-01]\n", 479 | " [-2.36025624e-19 -2.46655254e-19 7.62539435e-17 -1.39198663e-17\n", 480 | " 1.10947810e-17 1.93435845e-17]\n", 481 | " [-5.70771606e-17 -5.79516394e-16 -5.96490421e-16 7.58596288e-03\n", 482 | " 1.12904801e-17 -5.48426903e-16]]\n", 483 | "\n", 484 | " [[-1.60895429e-17 -4.57644574e-17 -4.09584211e-17 5.04510494e-19\n", 485 | " 1.12083197e-02 2.46502030e-17]\n", 486 | " [-4.25044827e-17 -6.32142324e-17 -3.71395061e-17 -1.21787130e-18\n", 487 | " 4.03035161e-02 3.22322730e-16]\n", 488 | " [-6.01748664e-18 -1.36513698e-16 -3.95240946e-16 1.70449848e-17\n", 489 | " 5.15571898e-02 -2.54364688e-16]\n", 490 | " [-3.44124037e-19 -1.42976612e-18 7.31435902e-17 -1.93597891e-17\n", 491 | " 1.08968764e-17 1.93896444e-17]\n", 492 | " [-4.28354178e-03 4.78181725e-02 7.25741700e-01 3.85681937e-16\n", 493 | " -3.31686842e-16 1.36326286e-01]\n", 494 | " [ 3.78853210e-17 3.82071201e-16 1.59936272e-17 2.04007295e-17\n", 495 | " 7.58596288e-03 3.51136501e-16]]\n", 496 | "\n", 497 | " [[ 6.40512562e-03 2.03747148e-02 1.41651559e-02 -4.60113353e-17\n", 498 | " 4.00279025e-17 4.81053325e-03]\n", 499 | " [ 1.65509332e-02 2.11790621e-02 -5.09591903e-02 -3.70006558e-16\n", 500 | " 2.36072871e-16 -6.06860239e-02]\n", 501 | " [ 2.07171914e-03 6.86961222e-02 1.24533083e-01 1.45390381e-16\n", 502 | " -2.48960215e-16 1.22969373e-01]\n", 503 | " [-5.98812615e-17 -5.84841519e-16 -5.77016480e-16 7.58596288e-03\n", 504 | " 1.23841504e-17 -5.43835630e-16]\n", 505 | " [ 3.22917510e-17 3.77577540e-16 2.19281014e-17 1.60348913e-17\n", 506 | " 7.58596288e-03 4.20161122e-16]\n", 507 | " [-1.59999430e-02 -9.90962252e-02 5.81960146e-01 -5.62833487e-17\n", 508 | " -8.75384574e-17 -4.47663569e-02]]]\n", 509 | "\n", 510 | "\n", 511 | " [[[ 7.24475862e-16 -5.35265241e-16 7.41078058e-16 1.11539591e+00\n", 512 | " 8.34603647e-17 -1.49442502e-15]\n", 513 | " [-9.29516294e-17 4.20103213e-17 -3.45086350e-18 -1.22985373e-02\n", 514 | " -1.56950602e-18 3.51430540e-17]\n", 515 | " [ 1.15143121e-17 6.36520659e-17 -5.04434616e-18 -4.28354178e-03\n", 516 | " 1.95927089e-19 -5.91974119e-17]\n", 517 | " [ 2.58536922e-02 3.38081759e-02 1.12083197e-02 -8.58042392e-17\n", 518 | " 2.58958240e-17 -1.03687761e-02]\n", 519 | " [ 1.86072683e-18 2.05834089e-18 6.58752888e-19 -1.11612335e-17\n", 520 | " -5.32209955e-17 -5.44482693e-19]\n", 521 | " [-3.66957602e-17 -1.07918652e-16 -5.06388803e-17 4.10551212e-03\n", 522 | " -2.11554431e-18 -2.61415475e-17]]\n", 523 | "\n", 524 | " [[-9.28990976e-17 4.19616222e-17 -3.18653490e-18 -1.22985373e-02\n", 525 | " -1.52825484e-18 3.53025331e-17]\n", 526 | " [ 7.02636125e-17 3.45958364e-17 3.82481017e-16 7.77829097e-01\n", 527 | " 5.60348158e-17 -5.76081635e-16]\n", 528 | " [ 6.28423300e-17 8.65834970e-17 1.52507841e-16 4.78181725e-02\n", 529 | " 2.41684037e-18 -5.77716219e-16]\n", 530 | " [ 3.38081759e-02 1.56942623e-01 4.03035161e-02 -6.72283252e-16\n", 531 | " 9.39618191e-17 -4.16508161e-02]\n", 532 | " [ 2.44672925e-18 1.20003127e-17 -1.34681878e-18 1.54023838e-16\n", 533 | " -1.99355746e-16 -3.78971831e-18]\n", 534 | " [-8.84610036e-17 -1.19452093e-16 -3.81998706e-16 -1.21924948e-01\n", 535 | " -1.77498652e-17 3.53036082e-16]]\n", 536 | "\n", 537 | " [[ 1.10231426e-17 6.34469908e-17 -5.63557339e-18 -4.28354178e-03\n", 538 | " 9.74539644e-20 -5.93719809e-17]\n", 539 | " [ 6.35493366e-17 8.38524128e-17 1.46681763e-16 4.78181725e-02\n", 540 | " 2.30603505e-18 -5.83417256e-16]\n", 541 | " [ 6.85974454e-17 4.67167947e-17 3.58440649e-16 7.25741700e-01\n", 542 | " 7.02533307e-17 -5.85187162e-16]\n", 543 | " [ 1.12083197e-02 4.03035161e-02 5.15571898e-02 3.19321188e-16\n", 544 | " -1.02484976e-17 7.58596288e-03]\n", 545 | " [ 6.56785337e-19 1.51341338e-18 2.32854515e-17 -3.30146328e-16\n", 546 | " 9.76853407e-18 7.17762804e-18]\n", 547 | " [-6.27166816e-17 -5.79844033e-16 1.46838120e-16 1.36326286e-01\n", 548 | " 1.36742933e-17 -5.42577443e-16]]\n", 549 | "\n", 550 | " [[ 2.58536922e-02 3.38081759e-02 1.12083197e-02 -8.58601376e-17\n", 551 | " 2.59044877e-17 -1.03687761e-02]\n", 552 | " [ 3.38081759e-02 1.56942623e-01 4.03035161e-02 -6.75276028e-16\n", 553 | " 9.31642334e-17 -4.16508161e-02]\n", 554 | " [ 1.12083197e-02 4.03035161e-02 5.15571898e-02 3.23522274e-16\n", 555 | " -1.02897745e-17 7.58596288e-03]\n", 556 | " [-8.58205414e-17 -6.75009085e-16 3.12854000e-16 8.80159093e-01\n", 557 | " 8.42291016e-17 -9.27091982e-16]\n", 558 | " [ 2.58829698e-17 9.42710230e-17 -1.41010364e-17 8.53823739e-17\n", 559 | " 4.74444451e-02 3.38496549e-17]\n", 560 | " [-1.03687761e-02 -4.16508161e-02 7.58596288e-03 -9.07169515e-16\n", 561 | " 3.42335299e-17 2.41407920e-02]]\n", 562 | "\n", 563 | " [[ 2.08241613e-18 2.56250307e-18 6.15119958e-19 -1.10549859e-17\n", 564 | " -5.31856276e-17 -7.48307767e-19]\n", 565 | " [ 2.77800469e-18 1.35424709e-17 -1.09181164e-18 1.50389710e-16\n", 566 | " -2.00170036e-16 -1.48681169e-18]\n", 567 | " [ 7.80494642e-19 1.13257232e-18 2.08589133e-17 -3.55267056e-16\n", 568 | " 1.17540970e-17 6.41055966e-18]\n", 569 | " [ 2.58866624e-17 9.47652487e-17 -1.69825817e-17 8.21472731e-17\n", 570 | " 4.74444451e-02 3.63894616e-17]\n", 571 | " [ 2.01561056e-17 -2.93118299e-16 3.77927986e-16 7.85270203e-01\n", 572 | " 5.18800060e-17 -7.60522335e-16]\n", 573 | " [-4.78337660e-19 -1.01461376e-17 2.36977206e-17 2.39363292e-16\n", 574 | " -3.71429634e-17 -6.84286041e-18]]\n", 575 | "\n", 576 | " [[-3.71748528e-17 -1.08621484e-16 -4.91836804e-17 4.10551212e-03\n", 577 | " -1.62676099e-18 -2.71327645e-17]\n", 578 | " [-8.74808004e-17 -1.29571907e-16 -3.69475554e-16 -1.21924948e-01\n", 579 | " -2.04867605e-17 3.82797863e-16]\n", 580 | " [-6.30385715e-17 -5.75563143e-16 1.40621257e-16 1.36326286e-01\n", 581 | " 2.25859893e-17 -5.43623274e-16]\n", 582 | " [-1.03687761e-02 -4.16508161e-02 7.58596288e-03 -9.27546967e-16\n", 583 | " 3.51423788e-17 2.41407920e-02]\n", 584 | " [-1.07107811e-19 -8.09144058e-18 1.80345785e-17 2.74003495e-16\n", 585 | " -3.04026029e-17 -1.09362852e-17]\n", 586 | " [ 8.19554995e-17 4.90786286e-16 -5.42114829e-17 5.54511357e-01\n", 587 | " 6.94557809e-17 2.26305674e-16]]]\n", 588 | "\n", 589 | "\n", 590 | " [[[-3.88795062e-16 3.45664726e-16 -6.62705861e-16 7.74099525e-17\n", 591 | " 1.11539591e+00 5.05031143e-16]\n", 592 | " [ 5.72941872e-17 -1.93662279e-17 -5.13400802e-18 3.19364933e-18\n", 593 | " -1.22985373e-02 -1.85646071e-17]\n", 594 | " [-1.76934438e-17 -4.08646248e-17 -1.39402411e-17 1.89909584e-18\n", 595 | " -4.28354178e-03 2.65875262e-17]\n", 596 | " [ 2.43775176e-18 2.88628224e-18 4.28496148e-19 2.59123818e-17\n", 597 | " 2.01557202e-17 -9.13124488e-20]\n", 598 | " [ 2.58536922e-02 3.38081759e-02 1.12083197e-02 -5.32355705e-17\n", 599 | " 4.02777935e-17 -1.03687761e-02]\n", 600 | " [ 8.64796110e-18 5.34705436e-17 3.91538782e-17 -4.02345687e-18\n", 601 | " 4.10551212e-03 2.54922801e-17]]\n", 602 | "\n", 603 | " [[ 5.68334214e-17 -1.92170895e-17 -5.32576584e-18 3.27726878e-18\n", 604 | " -1.22985373e-02 -1.93954792e-17]\n", 605 | " [-1.60125232e-17 3.31266296e-17 -2.34589169e-16 5.34409789e-17\n", 606 | " 7.77829097e-01 1.36691689e-16]\n", 607 | " [-5.18481641e-17 -6.88754837e-17 -1.33302042e-16 -3.42752947e-18\n", 608 | " 4.78181725e-02 4.15904076e-16]\n", 609 | " [ 3.74541266e-18 1.38225127e-17 2.65584034e-18 9.44605038e-17\n", 610 | " -2.94146459e-16 -7.37863019e-18]\n", 611 | " [ 3.38081759e-02 1.56942623e-01 4.03035161e-02 -2.01209972e-16\n", 612 | " 3.22006652e-16 -4.16508161e-02]\n", 613 | " [ 4.46217295e-17 8.49057634e-17 2.35065739e-16 -1.30310904e-17\n", 614 | " -1.21924948e-01 -2.38181109e-16]]\n", 615 | "\n", 616 | " [[-1.54476228e-17 -4.26584721e-17 -1.44448025e-17 1.74553761e-18\n", 617 | " -4.28354178e-03 2.85737500e-17]\n", 618 | " [-5.24436864e-17 -6.05786138e-17 -1.23797605e-16 -4.81172175e-18\n", 619 | " 4.78181725e-02 4.23896285e-16]\n", 620 | " [-4.58998027e-17 -4.11143814e-17 -4.23112641e-16 7.98465212e-17\n", 621 | " 7.25741700e-01 -7.51453852e-17]\n", 622 | " [ 1.28248200e-18 9.51984295e-19 1.86774248e-17 -1.41460768e-17\n", 623 | " 4.02851317e-16 1.40249887e-17]\n", 624 | " [ 1.12083197e-02 4.03035161e-02 5.15571898e-02 1.82239463e-17\n", 625 | " -2.86230059e-16 7.58596288e-03]\n", 626 | " [ 2.77445050e-17 3.13485460e-16 -2.40532470e-16 2.87371282e-17\n", 627 | " 1.36326286e-01 2.99776198e-16]]\n", 628 | "\n", 629 | " [[ 2.15608302e-18 2.73102373e-18 7.85659519e-19 2.59268106e-17\n", 630 | " 2.02062083e-17 1.01364825e-19]\n", 631 | " [ 3.38130870e-18 1.22573477e-17 6.20816682e-19 9.50015298e-17\n", 632 | " -2.96326987e-16 -3.25795780e-18]\n", 633 | " [ 9.53868053e-19 -3.09937720e-19 1.77899037e-17 -1.45113768e-17\n", 634 | " 3.96356120e-16 1.73727281e-17]\n", 635 | " [-1.08729226e-17 1.48634095e-16 -3.64203140e-16 9.68037890e-17\n", 636 | " 7.85270203e-01 1.31637405e-16]\n", 637 | " [-5.32188838e-17 -1.99048728e-16 1.33048747e-17 4.74444451e-02\n", 638 | " 5.23383920e-17 -3.06610756e-17]\n", 639 | " [-8.28398597e-19 -3.90222552e-18 1.50208563e-17 2.87687967e-17\n", 640 | " -7.80207325e-16 -9.92969176e-18]]\n", 641 | "\n", 642 | " [[ 2.58536922e-02 3.38081759e-02 1.12083197e-02 -5.32228211e-17\n", 643 | " 4.03517584e-17 -1.03687761e-02]\n", 644 | " [ 3.38081759e-02 1.56942623e-01 4.03035161e-02 -2.01718798e-16\n", 645 | " 3.17876585e-16 -4.16508161e-02]\n", 646 | " [ 1.12083197e-02 4.03035161e-02 5.15571898e-02 1.96423502e-17\n", 647 | " -3.15002488e-16 7.58596288e-03]\n", 648 | " [-5.32178875e-17 -1.99221044e-16 1.34907303e-17 4.74444451e-02\n", 649 | " 4.43627029e-17 -3.15924331e-17]\n", 650 | " [ 4.09038064e-17 3.32330136e-16 -3.41732843e-16 5.68124213e-17\n", 651 | " 8.80159093e-01 2.46015821e-16]\n", 652 | " [-1.03687761e-02 -4.16508161e-02 7.58596288e-03 -2.88035592e-17\n", 653 | " 3.65658022e-16 2.41407920e-02]]\n", 654 | "\n", 655 | " [[ 1.14842058e-17 5.29927789e-17 3.58342004e-17 -3.42725602e-18\n", 656 | " 4.10551212e-03 2.03369360e-17]\n", 657 | " [ 4.15665940e-17 8.49275311e-17 2.27815319e-16 -9.92789810e-18\n", 658 | " -1.21924948e-01 -3.10743814e-16]\n", 659 | " [ 2.92299580e-17 3.23815862e-16 -2.63045587e-16 3.36246499e-17\n", 660 | " 1.36326286e-01 2.58863667e-16]\n", 661 | " [-1.18786159e-18 -6.55242503e-18 1.61166738e-17 3.42755747e-17\n", 662 | " -7.47036950e-16 -1.55101703e-18]\n", 663 | " [-1.03687761e-02 -4.16508161e-02 7.58596288e-03 -2.71587433e-17\n", 664 | " 4.08433292e-16 2.41407920e-02]\n", 665 | " [-3.42615966e-17 -3.06293651e-16 -1.01248680e-16 6.40743067e-17\n", 666 | " 5.54511357e-01 -4.68497042e-16]]]\n", 667 | "\n", 668 | "\n", 669 | " [[[ 1.59790984e-01 -2.42118626e-01 2.65843254e-01 -1.48686529e-15\n", 670 | " 5.20904810e-16 7.34481338e-01]\n", 671 | " [-2.66865302e-02 4.54101197e-03 -5.34487452e-03 3.40261798e-17\n", 672 | " -6.02251637e-18 -5.21692816e-03]\n", 673 | " [ 6.40512562e-03 1.65509332e-02 2.07171914e-03 -5.86350711e-17\n", 674 | " 3.23960261e-17 -1.59999430e-02]\n", 675 | " [-3.70913381e-17 -8.71058580e-17 -6.23934124e-17 -1.03687761e-02\n", 676 | " -1.98189294e-19 8.12701986e-17]\n", 677 | " [ 1.12890678e-17 4.95069033e-17 2.57878898e-17 -2.07898914e-19\n", 678 | " -1.03687761e-02 -3.94212962e-17]\n", 679 | " [ 2.11708054e-02 8.74204002e-03 4.81053325e-03 -2.67510170e-17\n", 680 | " 1.70428255e-17 -8.28037465e-03]]\n", 681 | "\n", 682 | " [[-2.66865302e-02 4.54101197e-03 -5.34487452e-03 3.58459140e-17\n", 683 | " -1.28374354e-17 -5.21692816e-03]\n", 684 | " [-2.69295995e-03 -1.20862414e-01 1.01782960e-01 -5.87566509e-16\n", 685 | " 1.13943274e-16 6.12883783e-01]\n", 686 | " [ 2.03747148e-02 2.11790621e-02 6.86961222e-02 -5.75977636e-16\n", 687 | " 3.91491020e-16 -9.90962252e-02]\n", 688 | " [-1.09508905e-16 -1.28547307e-16 -5.77033393e-16 -4.16508161e-02\n", 689 | " -7.39097716e-18 5.00200703e-16]\n", 690 | " [ 5.50351126e-17 7.78535993e-17 3.02487357e-16 -3.78971831e-18\n", 691 | " -4.16508161e-02 -2.77881015e-16]\n", 692 | " [ 8.74204002e-03 8.19731113e-02 -6.06860239e-02 3.40040612e-16\n", 693 | " -2.52832920e-16 -1.95498046e-02]]\n", 694 | "\n", 695 | " [[ 6.40512562e-03 1.65509332e-02 2.07171914e-03 -5.84913792e-17\n", 696 | " 3.13781839e-17 -1.59999430e-02]\n", 697 | " [ 2.03747148e-02 2.11790621e-02 6.86961222e-02 -5.86491116e-16\n", 698 | " 3.95341123e-16 -9.90962252e-02]\n", 699 | " [ 1.41651559e-02 -5.09591903e-02 1.24533083e-01 -5.79867327e-16\n", 700 | " -2.26023462e-17 5.81960146e-01]\n", 701 | " [-5.01315007e-17 -3.75491981e-16 1.47176664e-16 7.58596288e-03\n", 702 | " 1.01131802e-17 -6.92595244e-17]\n", 703 | " [ 2.06011814e-17 2.37459079e-16 -2.06147104e-16 3.93478963e-18\n", 704 | " 7.58596288e-03 -7.05959579e-17]\n", 705 | " [ 4.81053325e-03 -6.06860239e-02 1.22969373e-01 -5.35940100e-16\n", 706 | " 4.18866785e-16 -4.47663569e-02]]\n", 707 | "\n", 708 | " [[-3.63531909e-17 -8.66132640e-17 -6.33530617e-17 -1.03687761e-02\n", 709 | " -2.58995681e-19 8.22187942e-17]\n", 710 | " [-1.08938314e-16 -1.28760431e-16 -5.78190369e-16 -4.16508161e-02\n", 711 | " -1.62892236e-18 4.87160546e-16]\n", 712 | " [-4.90432803e-17 -3.65424365e-16 1.48221026e-16 7.58596288e-03\n", 713 | " 1.22987764e-17 -9.93756737e-17]\n", 714 | " [ 4.10551212e-03 -1.21924948e-01 1.36326286e-01 -9.34464557e-16\n", 715 | " 2.02644474e-16 5.54511357e-01]\n", 716 | " [-5.10629769e-19 -7.11277150e-18 9.47875378e-18 3.73191019e-17\n", 717 | " -2.92824762e-17 8.25926222e-17]\n", 718 | " [-2.77764952e-17 3.52475159e-16 -5.57150035e-16 2.41407920e-02\n", 719 | " -2.99917387e-18 2.57969368e-16]]\n", 720 | "\n", 721 | " [[ 1.00444442e-17 4.67272269e-17 2.52523223e-17 -3.63067255e-19\n", 722 | " -1.03687761e-02 -3.59568419e-17]\n", 723 | " [ 5.28651187e-17 9.49657800e-17 3.02638221e-16 8.96476866e-19\n", 724 | " -4.16508161e-02 -3.14608810e-16]\n", 725 | " [ 2.43490888e-17 2.40546102e-16 -1.97596648e-16 1.94276737e-18\n", 726 | " 7.58596288e-03 -8.70338454e-17]\n", 727 | " [-4.96521805e-19 -8.04963039e-18 9.03892277e-18 3.88423191e-17\n", 728 | " -2.89656540e-17 7.22640274e-17]\n", 729 | " [ 4.10551212e-03 -1.21924948e-01 1.36326286e-01 -7.47555315e-16\n", 730 | " 3.52481656e-16 5.54511357e-01]\n", 731 | " [ 6.57928849e-18 -2.85680996e-16 4.27031208e-16 2.47161660e-18\n", 732 | " 2.41407920e-02 -5.40232450e-16]]\n", 733 | "\n", 734 | " [[ 2.11708054e-02 8.74204002e-03 4.81053325e-03 -2.78100192e-17\n", 735 | " 2.18003028e-17 -8.28037465e-03]\n", 736 | " [ 8.74204002e-03 8.19731113e-02 -6.06860239e-02 3.59343363e-16\n", 737 | " -2.94523526e-16 -1.95498046e-02]\n", 738 | " [ 4.81053325e-03 -6.06860239e-02 1.22969373e-01 -5.65511256e-16\n", 739 | " 3.25606375e-16 -4.47663569e-02]\n", 740 | " [-2.38230680e-17 3.72655487e-16 -5.61117015e-16 2.41407920e-02\n", 741 | " 1.05312602e-18 2.45325519e-16]\n", 742 | " [ 1.77382953e-17 -3.05222293e-16 4.51956871e-16 -8.35854727e-18\n", 743 | " 2.41407920e-02 -7.19829152e-16]\n", 744 | " [-8.28037465e-03 -1.95498046e-02 -4.47663569e-02 2.48789063e-16\n", 745 | " -6.32392778e-16 7.04304126e-01]]]]\n" 746 | ] 747 | } 748 | ], 749 | "source": [ 750 | "hamiltonian = qmolecule.hamiltonian\n", 751 | "coefficients = hamiltonian.electronic_integrals\n", 752 | "print(coefficients.alpha)\n", 753 | "second_q_op = hamiltonian.second_q_op()" 754 | ] 755 | }, 756 | { 757 | "cell_type": "code", 758 | "execution_count": null, 759 | "metadata": { 760 | "id": "zLhtOziW8xCC" 761 | }, 762 | "outputs": [], 763 | "source": [ 764 | "mapper = JordanWignerMapper()\n", 765 | "converter = QubitConverter(mapper=mapper, two_qubit_reduction=False)\n", 766 | "qubit_op = converter.convert(second_q_op)" 767 | ] 768 | }, 769 | { 770 | "cell_type": "markdown", 771 | "metadata": { 772 | "id": "rAQ3oSvbKFIU" 773 | }, 774 | "source": [ 775 | "We recommend to use classical minimum eigensolver to obtain a reference energy at this step. In case some of the classical minimum eigensolver donot directly gives nuclear repulsion energy, we give reference energies below: *Comupted Energy*: -78.75252123, *Nuclear Repulsion_energy*: 4.36537496654537. *Obtained Reference Ground State Energy*: -74.38714627." 776 | ] 777 | }, 778 | { 779 | "cell_type": "code", 780 | "execution_count": null, 781 | "metadata": { 782 | "id": "gZQaJ8T441s7" 783 | }, 784 | "outputs": [], 785 | "source": [ 786 | "from qiskit.algorithms.minimum_eigensolvers import NumPyMinimumEigensolver\n", 787 | "from qiskit_nature.second_q.algorithms import GroundStateEigensolver\n", 788 | "\n", 789 | "solver = GroundStateEigensolver(\n", 790 | " JordanWignerMapper(),\n", 791 | " NumPyMinimumEigensolver(),\n", 792 | ")" 793 | ] 794 | }, 795 | { 796 | "cell_type": "code", 797 | "execution_count": null, 798 | "metadata": { 799 | "colab": { 800 | "base_uri": "https://localhost:8080/" 801 | }, 802 | "id": "CzsPX9Fg42zY", 803 | "outputId": "57ff628a-9fb8-479d-af26-fb644d807202" 804 | }, 805 | "outputs": [ 806 | { 807 | "name": "stdout", 808 | "output_type": "stream", 809 | "text": [ 810 | "[-78.75252123]\n" 811 | ] 812 | } 813 | ], 814 | "source": [ 815 | "result = solver.solve(qmolecule)\n", 816 | "print(result.computed_energies)" 817 | ] 818 | }, 819 | { 820 | "cell_type": "code", 821 | "execution_count": null, 822 | "metadata": { 823 | "colab": { 824 | "base_uri": "https://localhost:8080/" 825 | }, 826 | "id": "zP_A04usULdu", 827 | "outputId": "b09f2d22-4a51-4f60-a4f5-5d83b0b9477a" 828 | }, 829 | "outputs": [ 830 | { 831 | "name": "stdout", 832 | "output_type": "stream", 833 | "text": [ 834 | "4.36537496654537\n" 835 | ] 836 | } 837 | ], 838 | "source": [ 839 | "print(result.nuclear_repulsion_energy)" 840 | ] 841 | }, 842 | { 843 | "cell_type": "code", 844 | "execution_count": null, 845 | "metadata": { 846 | "colab": { 847 | "base_uri": "https://localhost:8080/" 848 | }, 849 | "id": "CjUk5SkJUQkn", 850 | "outputId": "925ff152-1a4f-4cb0-f3f2-cbe3798562be" 851 | }, 852 | "outputs": [ 853 | { 854 | "name": "stdout", 855 | "output_type": "stream", 856 | "text": [ 857 | "[-74.38714627]\n" 858 | ] 859 | } 860 | ], 861 | "source": [ 862 | "ref_value = result.computed_energies + result.nuclear_repulsion_energy\n", 863 | "print(ref_value)" 864 | ] 865 | }, 866 | { 867 | "cell_type": "markdown", 868 | "metadata": { 869 | "id": "7FoppB2vK3Pb" 870 | }, 871 | "source": [ 872 | "## Construct Ansatz" 873 | ] 874 | }, 875 | { 876 | "cell_type": "markdown", 877 | "metadata": { 878 | "id": "FXhkX--4LLjy" 879 | }, 880 | "source": [ 881 | "At this stage, you can implement various techniques to search good ansatz architecture which is important for variational quantum algorihms. Moreover, how to obtain a good initial state is a good topic to do research, we require participant to self-reflection there techniques (include the techniques for preprocessing ansatz or initial states) with maximum 10 points, and submit a short description for used techniques, we will have three graders to evaluate the techniques." 882 | ] 883 | }, 884 | { 885 | "cell_type": "code", 886 | "execution_count": null, 887 | "metadata": { 888 | "id": "TR3cvipPWCQ5" 889 | }, 890 | "outputs": [], 891 | "source": [ 892 | "ansatz = UCCSD(\n", 893 | " qmolecule.num_spatial_orbitals,\n", 894 | " qmolecule.num_particles,\n", 895 | " mapper,\n", 896 | " initial_state=HartreeFock(\n", 897 | " qmolecule.num_spatial_orbitals,\n", 898 | " qmolecule.num_particles,\n", 899 | " mapper,\n", 900 | " ),\n", 901 | ")\n" 902 | ] 903 | }, 904 | { 905 | "cell_type": "code", 906 | "execution_count": null, 907 | "metadata": { 908 | "id": "HAepMEuOyygR" 909 | }, 910 | "outputs": [], 911 | "source": [ 912 | "from qiskit_nature.second_q.algorithms import GroundStateEigensolver" 913 | ] 914 | }, 915 | { 916 | "cell_type": "code", 917 | "execution_count": null, 918 | "metadata": { 919 | "id": "vzVDjGNVfWA8" 920 | }, 921 | "outputs": [], 922 | "source": [ 923 | "estimator = Estimator(\n", 924 | " backend_options = {\n", 925 | " 'method': 'statevector',\n", 926 | " 'device': 'CPU'\n", 927 | " # 'noise_model': noise_model\n", 928 | " },\n", 929 | " run_options = {\n", 930 | " 'shots': shot,\n", 931 | " 'seed': seeds,\n", 932 | " },\n", 933 | " transpile_options = {\n", 934 | " 'seed_transpiler':seed_transpiler\n", 935 | " }\n", 936 | ")" 937 | ] 938 | }, 939 | { 940 | "cell_type": "code", 941 | "execution_count": null, 942 | "metadata": { 943 | "id": "37uQ745tydW3" 944 | }, 945 | "outputs": [], 946 | "source": [ 947 | "vqe_solver = VQE(estimator, ansatz, SLSQP())\n", 948 | "vqe_solver.initial_point = [0.0] * ansatz.num_parameters" 949 | ] 950 | }, 951 | { 952 | "cell_type": "code", 953 | "execution_count": null, 954 | "metadata": { 955 | "colab": { 956 | "base_uri": "https://localhost:8080/" 957 | }, 958 | "id": "HiJ4ojaDy38R", 959 | "outputId": "5cdb012c-8e39-4112-9605-ae60821e7ca2" 960 | }, 961 | "outputs": [ 962 | { 963 | "name": "stdout", 964 | "output_type": "stream", 965 | "text": [ 966 | "=== GROUND STATE ENERGY ===\n", 967 | " \n", 968 | "* Electronic ground state energy (Hartree): -57.121081083643\n", 969 | " - computed part: -57.121081083643\n", 970 | "~ Nuclear repulsion energy (Hartree): 4.365374966545\n", 971 | "> Total ground state energy (Hartree): -52.755706117097\n", 972 | " \n", 973 | "=== MEASURED OBSERVABLES ===\n", 974 | " \n", 975 | " 0: # Particles: 8.008 S: 0.334 S^2: 0.445 M: -0.005\n", 976 | " \n", 977 | "=== DIPOLE MOMENTS ===\n", 978 | " \n", 979 | "~ Nuclear dipole moment (a.u.): [0.85037676 -0.28818323 -1.59757447]\n", 980 | " \n", 981 | " 0: \n", 982 | " * Electronic dipole moment (a.u.): [1.104033287945 -0.383250343741 -2.067354598683]\n", 983 | " - computed part: [1.104033287945 -0.383250343741 -2.067354598683]\n", 984 | " > Dipole moment (a.u.): [-0.253656527945 0.095067113741 0.469780128683] Total: 0.542284758765\n", 985 | " (debye): [-0.644730523886 0.24163647805 1.194061871504] Total: 1.378350241751\n", 986 | " \n" 987 | ] 988 | } 989 | ], 990 | "source": [ 991 | "start_time = time.time()\n", 992 | "calc = GroundStateEigensolver(mapper, vqe_solver)\n", 993 | "res = calc.solve(qmolecule)\n", 994 | "end_time = time.time()\n", 995 | "print(res)" 996 | ] 997 | }, 998 | { 999 | "cell_type": "markdown", 1000 | "metadata": { 1001 | "id": "vNP5HcDxlq-d" 1002 | }, 1003 | "source": [ 1004 | "## Calculate the Accuracy (Most Important Metric)" 1005 | ] 1006 | }, 1007 | { 1008 | "cell_type": "code", 1009 | "execution_count": null, 1010 | "metadata": { 1011 | "colab": { 1012 | "base_uri": "https://localhost:8080/" 1013 | }, 1014 | "id": "qbP7CkZxlh8X", 1015 | "outputId": "0d85b95a-4eba-4830-e98c-283a86f9f683" 1016 | }, 1017 | "outputs": [ 1018 | { 1019 | "name": "stdout", 1020 | "output_type": "stream", 1021 | "text": [ 1022 | "Error rate: 29.079540%\n" 1023 | ] 1024 | } 1025 | ], 1026 | "source": [ 1027 | "result = res.computed_energies + res.nuclear_repulsion_energy\n", 1028 | "error_rate = abs(abs(ref_value - result) / ref_value * 100)\n", 1029 | "print(\"Error rate: %f%%\" % (error_rate))" 1030 | ] 1031 | }, 1032 | { 1033 | "cell_type": "markdown", 1034 | "metadata": { 1035 | "id": "hw8SxNyclYyT" 1036 | }, 1037 | "source": [ 1038 | "## Obtain the Duration of Quantum Circuit" 1039 | ] 1040 | }, 1041 | { 1042 | "cell_type": "code", 1043 | "execution_count": null, 1044 | "metadata": { 1045 | "id": "3TBtAF24iuFD" 1046 | }, 1047 | "outputs": [], 1048 | "source": [ 1049 | "from qiskit.providers.fake_provider import *\n", 1050 | "backend = FakeMontreal()" 1051 | ] 1052 | }, 1053 | { 1054 | "cell_type": "code", 1055 | "execution_count": null, 1056 | "metadata": { 1057 | "id": "_julUiabi5iI" 1058 | }, 1059 | "outputs": [], 1060 | "source": [ 1061 | "with pulse.build(backend) as my_program1:\n", 1062 | " pulse.call(ansatz)" 1063 | ] 1064 | }, 1065 | { 1066 | "cell_type": "code", 1067 | "execution_count": null, 1068 | "metadata": { 1069 | "colab": { 1070 | "base_uri": "https://localhost:8080/" 1071 | }, 1072 | "id": "E3jGzVpNkT00", 1073 | "outputId": "01595668-7f90-44de-d2b5-cbac21f44497" 1074 | }, 1075 | "outputs": [ 1076 | { 1077 | "data": { 1078 | "text/plain": [ 1079 | "20048096" 1080 | ] 1081 | }, 1082 | "execution_count": 42, 1083 | "metadata": {}, 1084 | "output_type": "execute_result" 1085 | } 1086 | ], 1087 | "source": [ 1088 | "my_program1.duration" 1089 | ] 1090 | } 1091 | ], 1092 | "metadata": { 1093 | "colab": { 1094 | "provenance": [] 1095 | }, 1096 | "kernelspec": { 1097 | "display_name": "Python 3 (ipykernel)", 1098 | "language": "python", 1099 | "name": "python3" 1100 | }, 1101 | "language_info": { 1102 | "codemirror_mode": { 1103 | "name": "ipython", 1104 | "version": 3 1105 | }, 1106 | "file_extension": ".py", 1107 | "mimetype": "text/x-python", 1108 | "name": "python", 1109 | "nbconvert_exporter": "python", 1110 | "pygments_lexer": "ipython3", 1111 | "version": "3.9.7" 1112 | } 1113 | }, 1114 | "nbformat": 4, 1115 | "nbformat_minor": 0 1116 | } 1117 | --------------------------------------------------------------------------------