Výpočty implicitního rozpouštědla pomocí Qiskit Serverless

Odhadovaná doba použití: 2 minuty na procesoru Heron r2 (POZNÁMKA: Toto je pouze odhad. Tvá skutečná doba běhu se může lišit.)

Výsledky učení

Jak nakonfigurovat a spustit vzdálený pracovní postup pomocí Qiskit Serverless
Jak počítat efekty implicitního rozpouštědla pomocí kvantového počítače

Předpoklady

Diagonalizace kvantovaná na základě vzorků (Sample-based quantum diagonalization)

Pozadí

Výpočty implicitního rozpouštědla se často používají v počítačové biofyzice. Tyto modely popisují, jak rozpuštěná sloučenina interaguje s rozpouštědlem, aniž by přímo modelovaly systém rozpouštědla. Místo toho se použije aproximace, při níž je model systému rozpuštěné látky obalen matematickou reprezentací dielektrického prostředí charakterizovaného empiricky. Tato dielektrická aproximace pak interaguje s rozpuštěnou látkou, která je sama modelována přímo. Dielektrické prostředí ovlivňuje charakteristiky systému rozpuštěné látky, například jeho energii základního stavu, interakcí s jeho elektronovým polem. To je důležité pro biofyzikální modely používané například při vývoji léčiv, protože sloučeniny se v různých dielektrických prostředích chovají odlišně. Modelování sloučeniny ve vzduchu (in vacuo) popíše jiné chování než modelování ve vodě. Vzhledem k tomu, že farmaceutické sloučeniny musí vstoupit do lidského těla, které samo tvoří převážně voda, je užitečné modelovat sloučeninu v roztoku jako je voda, spíše než in vacuo. Pomocí modelů implicitního rozpouštědla toho můžeme dosáhnout levně, ačkoli výsledek bude obecně přibližnější než u srovnatelných, výpočetně nákladnějších modelů explicitního rozpouštědla, které vytvářejí přímé reprezentace jak rozpuštěné látky, tak molekul rozpouštědla.

V tomto tutoriálu ukážeme, jak lze kvantový algoritmus, diagonalizaci kvantovanou na základě vzorků (SQD), zapracovat do relativně výpočetně levného modelu implicitního rozpouštědla. V příkladu popisujeme, jak se methylamin chová při rozpouštění ve vodě. Porovnáváme kvantový algoritmus s klasickou nejmodernější srovnávací metodou zvanou CASCI a ukazujeme těsnou shodu mezi těmito výpočty. Předvádíme v malém měřítku architekturu kvantově centrického superpočítání, kdy výpočetně náročné klasické následné zpracování kvantové vzorkovací části postupu přesouváme do cloudového prostředí v rámci Qiskit Serverless. Kód také demonstruje paralelizaci napříč vzdáleně dostupnými jádry CPU pro zlepšení doby výpočtu.

Qiskit Serverless je framework pro spouštění distribuovaných kvantových a klasických úloh bez nutnosti spravovat infrastrukturu. Neexistuje žádné poskytování serverů (žádné spouštění EC2 instancí, clusterů, Docker kontejnerů), žádné orchestrační nástroje (Kubernetes, Docker Swarm) a žádné monitorování/údržba. Každá úloha ve Serverless běží v čistém kontejneru, provede tvůj kód a poté se vypne. Mezi úlohami neexistuje žádná paměť. Jednoduše napíšeš svůj kód a poté odešleš svou úlohu. V rámci úlohy Serverless může program bezproblémově přistupovat k backendům IBM Quantum® a v jejich rámci klasicky zpracovávat výsledky. S Qiskit Serverless mají uživatelé přístup ke stále dostupným vzdáleným jádrům CPU a paměti, což umožňuje distribuci určitých klasických úloh napříč vzdálenými zdroji. Uživatelé také získávají určitou výhodu v paralelním zpracování programů a zároveň se vyhýbají běžným potížím spojeným s vypnutím zařízení uprostřed spouštění. Více informací o Qiskit Serverless najdeš v jeho dokumentaci, stejně jako v dalších materiálech na GitHubu.

Tento tutoriál ukazuje relevantní aplikaci následujícího:

Diagonalizace kvantovaná na základě vzorků
Modely typu klient-server pro kvantové počítání

Tento tutoriál je inspirován a založen na výzkumu prováděném na klinice Cleveland Clinic, jak je popsáno v Kaliakin, Danil, et al. "Implicit solvent sample-based quantum diagonalization." The Journal of Physical Chemistry B 129.23 (2025): 5788-5796, který odhaluje celý pracovní postup pro výpočty implicitního rozpouštědla a rozšiřuje jej o iterativní samokonzistenci rozpouštědla („The Heartwood Algorithm“, M. Motta, T. Pellegrini, 2025), optimalizaci geometrie a automatický výběr rozložení qubitů. Pro zjednodušené, black-box rozhraní pro provádění výpočtů implicitního rozpouštědla se prosím podívej na šablonu funkce Qiskit SQD IEF-PCM, vyvinutou společně klinikou Cleveland Clinic a IBM® na základě výzkumu Cleveland Clinic.

Požadavky

Než začneš s tímto tutoriálem, ujisti se, že máš nainstalováno následující:

Qiskit SDK v2.0 nebo novější s podporou vizualizace
Qiskit Runtime v0.40 nebo novější (pip install qiskit-ibm-runtime)
Qiskit IBM Catalog pip install qiskit_ibm_catalog
Qiskit IBM Serverless pip install qiskit_serverless
Doplněk Qiskit: Diagonalizace kvantovaná na základě vzorků (SQD) v0.12.0 pip install qiskit_addon_sqd
PySCF pip install pyscf
FFSIM pip install ffsim
Matplotlib pip install matplotlib
Geometric pip install geometric

Nastavení

# Added by doQumentation — required packages for this notebook
!pip install -q ffsim matplotlib numpy psutil pyscf qiskit qiskit-addon-sqd qiskit-ibm-catalog qiskit-ibm-runtime qiskit-serverless rustworkx

# Establish Quantum Resource connection
from qiskit_ibm_runtime import QiskitRuntimeService

service = QiskitRuntimeService()

backend = service.least_busy()
print(f"Using backend {backend.name}")

# Establish Classical HPC Resource connection
from qiskit_ibm_catalog import QiskitFunction, QiskitServerless

client = QiskitServerless()

Vytvoř adresář přímo vedle hlavního programu notebooku s názvem source_files. Do tohoto adresáře umístíš soubory Python, které chceš sdílet se vzdáleným výpočetním prostředím. Musíš vytvořit dva soubory:

source_files\diagonalization_engine.py
source_files\classical_simulation.py

Kliknutím rozbal text pro každý skript níže, poté zkopíruj a vlož obsah do místního souboru s těmito názvy cest.

Klikni pro zobrazení source_files\diagonalization_engine.py

Klikni pro zobrazení source_files\classical_simulation.py

poznámka

Další informace najdeš v průvodci šablonou funkce SQD IEF-PCM Qiskit (vyvinuté společně Cleveland Clinic a IBM), na kterého se odkazuje výše. Viz také knihovnu qiskit_addon_sqd.

#!/usr/bin/env python3
import numpy as np
from json.encoder import JSONEncoder
from json.decoder import JSONDecoder
from functools import partial
import os

from qiskit_serverless import (
    distribute_task,
    get_arguments,
    get,
    save_result,
    get_runtime_service,
)
from qiskit_addon_sqd.fermion import (
    SCIResult,
    diagonalize_fermionic_hamiltonian,
    solve_sci,
)

### Argument retrieval
args = get_arguments()

data = args["data"]  # Chemistry Data
energy_tol = args["energy_tol"]  # SQD option
occupancies_tol = args["occupancies_tol"]  # SQD option
max_iterations = args["max_iterations"]  # SQD option
symmetrize_spin = args["symmetrize_spin"]  # Eigenstate solver option
carryover_threshold = args["carryover_threshold"]  # Eigenstate solver option
num_batches = args["num_batches"]  # Eigenstate solver option
samples_per_batch = args["samples_per_batch"]  # Eigenstate solver option
max_cycle = args["max_cycle"]  # Eigenstate solver option
mem = args["mem"]  # Memory per Worker

# --- fan‑out target: 1 CPU + mem GB RAM per call -------------
@distribute_task(target={"cpu": 1, "mem": mem * 1024**3})
def _solve_sci_worker(
    ix, ci_strs, one_body_tensor, two_body_tensor, norb, nelec, spin_sq
):
    print(f">>>>> WORKER {ix} INITIATED")
    res = solve_sci(
        ci_strs,
        one_body_tensor,
        two_body_tensor,
        norb=norb,
        nelec=nelec,
        spin_sq=spin_sq,
    )

    print(f">>>>> WORKER {ix} COMPLETE")
    return res

def distribute_solve_sci_batch(
    ci_strings: list[tuple[np.ndarray, np.ndarray]],
    one_body_tensor: np.ndarray,
    two_body_tensor: np.ndarray,
    norb: int,
    nelec: tuple[int, int],
    *,
    spin_sq: float | None = None,
    **kwargs,
) -> list[SCIResult]:
    """Diagonalize Hamiltonian in subspaces, parallelizing across
        vCPUs in the Serverless environment.

    Args:
        ci_strings: List of pairs (strings_a, strings_b) of arrays of
            spin-alpha CI strings and spin-beta CI strings whose Cartesian
            product gives the basis of the subspace in which to perform a
            diagonalization.
        one_body_tensor: The one-body tensor of the Hamiltonian.
        two_body_tensor: The two-body tensor of the Hamiltonian.
        norb: The number of spatial orbitals.
        nelec: The numbers of alpha and beta electrons.
        spin_sq: Target value for the total spin squared for the ground state.
            If ``None``, no spin will be imposed.
        **kwargs: Keyword arguments to pass to
            `pyscf.fci.selected_ci.kernel_fixed_space`
            (https://pyscf.org/pyscf_api_docs/pyscf.fci.html#pyscf.fci.selected_ci.kernel_fixed_space

    Returns:
        The results of the diagonalizations in the subspaces given by ci_strings.
    """
    inputs = [
        (ix, ci_strs, one_body_tensor, two_body_tensor, norb, nelec, spin_sq)
        for ix, ci_strs in enumerate(ci_strings)
    ]

    # fan‑out: spawn one worker per input tuple
    print(">>>>> ENTERING WORKER FAN-OUT")
    refs = [_solve_sci_worker(*input_) for input_ in inputs]
    print(">>>>> WAITING ON WORKERS TO FINISH TASKS")

    # fan‑in: block until every worker finishes
    results = get(refs)
    print(">>>>> DISTRIBUTED JOBS COMPLETED")

    return results

# A caveat of executing a Python program remotely is
# that the inputs to the remote program must be passed
# over an internet network. Similarly, the outputs
# must be passed back to the local program via the same
# structure. Python objects are not always able to be
# passed over a network, and must be encoded in a
# JSON serializable format.
i_data = JSONDecoder().decode(data)

# i_data has all of the information needed from the
# local program to pick up where the computation left off
# after its submission to the remote environment.
[
    job_id,
    hcore,
    eri,
    num_orbitals,
    nuclear_repulsion_energy,
    num_elec_a,
    num_elec_b,
] = i_data

# Re-convert data back into numpy format, after serialization
hcore = np.array(hcore)
eri = np.array(eri)
nuclear_repulsion_energy = np.float64(nuclear_repulsion_energy)

# Instantiate Runtime Service to retrieve the
# bitstrings from the QPU job. We provided these
# credentials upon Serverless setup.
service = get_runtime_service()

# retrieving the QPU job data from the Serverless side
job = service.job(job_id)
primitive_result = job.result()
pub_result = primitive_result[0]
bit_array = pub_result.data.meas  # Getting the bitstrings

# Pass options to the built-in eigensolver
sci_solver = partial(
    distribute_solve_sci_batch, spin_sq=0.0, max_cycle=max_cycle
)

# List to capture intermediate results
result_history = []

def callback(results: list[SCIResult]):
    result_history.append(results)
    iteration = len(result_history)
    print(f">>>>> SQD ITERATION {iteration}")
    for i, result in enumerate(results):
        print(f">>>>> SUBSAMPLE {i}")
        print(f">>>>> \tENERGY: {result.energy + nuclear_repulsion_energy}")
        print(
            f">>>>> \tSUBSPACE DIMENSION: {np.prod(result.sci_state.amplitudes.shape)}"
        )

result = diagonalize_fermionic_hamiltonian(
    hcore,
    eri,
    bit_array,
    samples_per_batch=samples_per_batch,
    norb=num_orbitals,
    nelec=(num_elec_a, num_elec_b),
    num_batches=num_batches,
    energy_tol=energy_tol,
    occupancies_tol=occupancies_tol,
    max_iterations=max_iterations,
    sci_solver=sci_solver,
    symmetrize_spin=symmetrize_spin,
    carryover_threshold=carryover_threshold,
    callback=callback,
    seed=12345,
)

print(">>>>> EXACT DIAGONALIZATION COMPLETE. CLEANING UP, SERIALIZING DATA.")
# Numpy arrays are not JSON serializable.
# Convert them to List objects before using the JSONEncoder
o_data = JSONEncoder().encode(
    [
        result.energy + nuclear_repulsion_energy,
        result.energy,
        result.rdm1.tolist(),
        result.rdm2.tolist(),
        [x.tolist() for x in result.orbital_occupancies],
        [
            result.sci_state.nelec,
            result.sci_state.norb,
            [x.tolist() for x in result.sci_state.orbital_occupancies()],
            [x.tolist() for x in result.sci_state.rdm()],
        ],
    ]
)

# JSON-safe package
save_result({"outputs": o_data})  # single JSON blob returned to client

#!/usr/bin/env python3
from json.encoder import JSONEncoder
from json.decoder import JSONDecoder

from qiskit_serverless import get_arguments, save_result

import pyscf
from pyscf import gto, scf
from pyscf.solvent import pcm
from pyscf.mcscf import avas

import psutil

mem_info = (
    psutil.virtual_memory()
)  # Get information about virtual memory (RAM)
total_ram_gb = mem_info.total / (1024**3)  # Convert bytes to GB
print(f">>>>> SERVERLESS TOTAL RAM: {total_ram_gb:.2f} GB")

### Argument retrieval
args = get_arguments()
data = args["data"]  # Chemistry Data

i_data = JSONDecoder().decode(data)
[mol_geo, eps, ao_labels] = i_data

print(">>>>> DEFINING MOLECULE")
mol = gto.M()
mol.atom = mol_geo
mol.basis = "cc-pVDZ"
mol.unit = "Ang"
mol.charge = 0
mol.spin = 0
mol.verbose = 0

print(">>>>> BUILDING MOLECULE")
mol.build()

print(">>>>> DEFINING PCM")
cm = pcm.PCM(mol)
cm.eps = eps  # for water
cm.method = "IEF-PCM"

print(">>>>> BUILDING RESTRICTED HARTREE FOCK")
mf = scf.RHF(mol).PCM(cm)  # This is the Final SCF object
mf.kernel(verbose=0)

print(">>>>> RUNNING AVAS")
avas_ = avas.AVAS(mf, ao_labels, with_iao=True, canonicalize=True, verbose=0)
avas_.kernel()
norb, ne_act, mo_avas = avas_.ncas, avas_.nelecas, avas_.mo_coeff

print(">>>>> STARTING CASCI")
mc_pcm = pyscf.mcscf.CASCI(mf, norb, ne_act).PCM(
    cm
)  # Make sure to decorate the CASCI object with PCM
mc_pcm.mo_coeff = mo_avas
# mc_pcm.max_memory = 140000

(CASCI_E, _, _, _, _) = mc_pcm.kernel(verbose=0)

print(f">>>>> CASCI_E: {CASCI_E}")
o_data = JSONEncoder().encode([float(CASCI_E)])

# JSON-safe package
save_result({"outputs": o_data})  # single JSON blob returned to client

Potřebujeme sdílet program určený ke spuštění v cloudovém prostředí a znovu ho nahrát pokaždé, když změníme jeho zdrojový kód:

client.upload(
    QiskitFunction(
        title="diagonalization_engine",
        entrypoint="diagonalization_engine.py",  # lives in ./source_files
        working_dir="source_files",
    )
)

client.upload(
    QiskitFunction(
        title="classical_simulation",
        entrypoint="classical_simulation.py",  # lives in ./source_files
        working_dir="source_files",
    )
)

Příklad simulátoru malého rozsahu

Tento tutoriál nevyužívá simulátor malého rozsahu, protože záměrem je předvést škálovatelnou kvantovou aplikaci, která přesahuje rámec zkoumání pomocí simulátoru. Místo toho dále ukážeme, jak lze tuto metodu implementovat pomocí klasické nejmodernější srovnávací metody zvané CASCI.

Příklad hardwaru velkého rozsahu

# This is a useful helper function that displays
# remote job execution details to the user's local machine
def feedback_serverless(serverless_job):
    import time

    # Wait for the job to execute
    print(f">>>>> Serverless status: {serverless_job.job_id}")
    timer = 0
    while timer < 10000:
        if (
            serverless_job.status() == "QUEUED"
            or serverless_job.status() == "INITIALIZING"
            or serverless_job.status() == "RUNNING"
        ):
            print(f">>>>> [{timer}s] Serverless job {serverless_job.job_id}: \
                {serverless_job.status()}")
            time.sleep(10)
            timer += 10

        elif serverless_job.status() == "ERROR":
            print(
                f">>>>> Serverless job {serverless_job.job_id}: {serverless_job.status()}"
            )
            print(">>>>> Logs:")
            print(serverless_job.logs())
            break

        elif serverless_job.status() == "DONE":
            print(
                f">>>>> Serverless job {serverless_job.job_id}: {serverless_job.status()}"
            )
            break

        else:
            break

    return

Krok 1: Mapování klasických vstupů na kvantový problém

1.1: Inicializace objektu molekuly pomocí známé geometrie molekuly $\textit{a priori}$

# Reference guide for building molecule structures:
# https://pyscf.org/user/gto.html
# Video tutorial on building molecular objects in PySCF:
# https://www.youtube.com/watch?v=cNC2cY9E9j0

molecule_name = "Methylamine"

methylamine_geo = """
    N   -0.7154    0.0000    0.0000;
    C    0.7154    0.0000    0.0000;
    H    1.1069    0.0916    1.0174;
    H    1.0996    0.8349   -0.5930;
    H    1.0996   -0.9274   -0.4345;
    H   -1.0625    0.8564    0.4294;
    H   -1.0625   -0.7661    0.5753;
"""

# Imports
import pyscf
from pyscf import gto  # Deals with molecular initialization
from pyscf import scf  # Solvation methods

# Explicitly defining the Methylamine molecule
mol = gto.M()
mol.atom = methylamine_geo
mol.basis = "cc-pVDZ"
mol.unit = "Ang"
mol.charge = 0
mol.spin = 0
mol.verbose = 0

mol.build()

1.2: Definice solvatačních efektů pomocí modelu polarizovatelného kontinua (PCM)

# You can explore other solvents (such as methanol) by
# retrieving other dielectric parameters from:
# https://gaussian.com/scrf/
from pyscf.solvent import pcm

eps_water = 78.3553  # If solvating in a different medium,
# set this constant appropriately using a known value

cm = pcm.PCM(mol)
cm.eps = eps_water  # PySCF defaults to water solvation,
# but here we show this solvation parameter explicitly

cm.method = (
    "IEF-PCM"  # Alternative solvation models include C-PCM, SS(V)PE, COSMO
)

# Create a "Restricted Hartree-Fock" object for the solute,
# then wrap the SCF object with a Polarizable Continuum Model
mf_pcm0 = scf.RHF(mol).PCM(
    cm
)  # Restricted Hartree-Fock misses instantaneous correlations,
# post-HF methods like CCSD, CI, MP2 might be worth exploring

1.3: Optimalizace geometrie pomocí TRIC

# Geometry optimization with geomeTRIC
from pyscf.geomopt.geometric_solver import (
    optimize,
)  # GeomeTRIC under the hood, for geometry optimization

mol_opt = optimize(
    mf_pcm0, tol_grad=3e-4, verbose=0
)  # Use geomeTRIC/TRIC under the hood

1.4: Příprava modelu kontinua a objektu středního pole s relevantními proměnnými

from pyscf.mcscf import avas

# Re-define PCM
cm = pcm.PCM(mol_opt)
cm.eps = eps_water  # for water
cm.method = "IEF-PCM"

# Re-build Restricted Hartree Fock object
mf_opt = scf.RHF(mol_opt).PCM(cm)
mf_opt.kernel(verbose=0)

# Run AVAS
ao_labels = ["C 2s", "C 2p", "N 2s", "N 2p", "H 1s"]
avas_ = avas.AVAS(
    mf_opt, ao_labels, with_iao=True, canonicalize=True, verbose=0
)
avas_.kernel()
norb, ne_act, mo_avas = avas_.ncas, avas_.nelecas, avas_.mo_coeff

num_elec_a = (ne_act + mol_opt.spin) // 2
num_elec_b = (ne_act - mol_opt.spin) // 2

Krok 2: Optimalizace problému pro spuštění na kvantovém hardwaru

Více informací o zde předvedených pomocných funkcích najdeš v tutoriálu Diagonalizace kvantovaná na základě vzorků pro chemický hamiltonián.

# Standard SQD helper functions (From SQD Tutorial)

from typing import Sequence
import rustworkx
from qiskit.providers import BackendV2
from qiskit import QuantumCircuit, QuantumRegister

from rustworkx import NoEdgeBetweenNodes, PyGraph

IBM_TWO_Q_GATES = {"cx", "ecr", "cz"}

def create_linear_chains(num_orbitals: int) -> PyGraph:
    """In zig-zag layout, there are two linear chains (with connecting
    qubits between the chains). This function creates those two linear
    chains: a rustworkx PyGraph with two disconnected linear chains.
    Each chain contains `num_orbitals` number of nodes, that is, in the
    final graph there are `2 * num_orbitals` number of nodes.

    Args:
        num_orbitals (int): Number orbitals or nodes in each linear chain.
            They are also known as alpha-alpha interaction qubits.

    Returns:
        A rustworkx.PyGraph with two disconnected linear chains each with
        `num_orbitals` number of nodes.
    """
    G = rustworkx.PyGraph()

    for n in range(num_orbitals):
        G.add_node(n)

    for n in range(num_orbitals - 1):
        G.add_edge(n, n + 1, None)

    for n in range(num_orbitals, 2 * num_orbitals):
        G.add_node(n)

    for n in range(num_orbitals, 2 * num_orbitals - 1):
        G.add_edge(n, n + 1, None)

    return G

def create_lucj_zigzag_layout(
    num_orbitals: int, backend_coupling_graph: PyGraph
) -> tuple[PyGraph, int]:
    """This function creates the complete zigzag graph that 'can be mapped'
    to an IBM QPU with heavy-hex connectivity (the zigzag must be an
    isomorphic sub-graph to the QPU/backend coupling graph for it to be
    mapped). The zigzag pattern includes both linear chains (alpha-alpha
    interactions) and connecting qubits between the linear chains
    (alpha-beta interactions).

    Args:
        num_orbitals (int): Number of orbitals, that is, number of nodes in
            each alpha-alpha linear chain.
        backend_coupling_graph (PyGraph): The coupling graph of the backend
            on which the LUCJ ansatz will be mapped and run. This function takes
            the coupling graph as a undirected `rustworkx.PyGraph` where there
            is only one 'undirected' edge between two nodes, that is, qubits.
            Usually, the coupling graph of an IBM backend is directed (for
            example, Eagle devices such as ibm_brisbane) or may have two edges
            between two nodes (for example, Heron `ibm_torino`). A user
            needs to make such graphs undirected or remove duplicate edges
            (or do both) to make them compatible with this function.

    Returns:
        G_new (PyGraph): The graph with IBM backend compliant zigzag pattern.
        num_alpha_beta_qubits (int): Number of connecting qubits between the
            linear chains in the zigzag pattern. While we want as many
            connecting (alpha-beta) qubits between the linear (alpha-alpha)
            chains, we cannot accommodate all due to qubit and connectivity
            constraints of backends. This is the maximum number of connecting
            qubits the zigzag pattern can have while being backend compliant
            (that is, isomorphic to backend coupling graph).
    """
    isomorphic = False
    G = create_linear_chains(num_orbitals=num_orbitals)

    num_iters = num_orbitals
    while not isomorphic:
        G_new = G.copy()
        num_alpha_beta_qubits = 0
        for n in range(num_iters):
            if n % 4 == 0:
                new_node = 2 * num_orbitals + num_alpha_beta_qubits
                G_new.add_node(new_node)
                G_new.add_edge(n, new_node, None)
                G_new.add_edge(new_node, n + num_orbitals, None)
                num_alpha_beta_qubits = num_alpha_beta_qubits + 1
        isomorphic = rustworkx.is_subgraph_isomorphic(
            backend_coupling_graph, G_new
        )
        num_iters -= 1

    return G_new, num_alpha_beta_qubits

def lightweight_layout_error_scoring(
    backend: BackendV2,
    virtual_edges: Sequence[Sequence[int]],
    physical_layouts: Sequence[int],
    two_q_gate_name: str,
) -> list[list[list[int], float]]:
    """Lightweight and heuristic function to score isomorphic layouts. There
    can be many zigzag patterns, each with different set of physical qubits,
    that can be mapped to a backend. Some of them might include fewer noise
    qubits and couplings than others. This function computes a simple error
    score for each such layout. It sums up 2Q gate error for all couplings
    in the zigzag pattern (layout) and measurement of errors of physical
    qubits in the layout to compute the error score.

    Note:
        This lightweight scoring can be refined using concepts such as
        mapomatic.

    Args:
        backend (BackendV2): A backend.
        virtual_edges (Sequence[Sequence[int]]): Edges in the device-
            compliant zigzag pattern where nodes are numbered from 0 to (2 *
            num_orbitals + num_alpha_beta_qubits).
        physical_layouts (Sequence[int]): All physical layouts of the zigzag
            pattern that are isomorphic to each other and to the larger backend
            coupling map.
        two_q_gate_name (str): The name of the two-qubit gate of the
            backend. The name is used for fetching two-qubit gate error from
            backend properties.

    Returns:
        scores (list): A list of lists where each sublist contains two
            items. First item is the layout, and second item is a float
            representing error score of the layout. The layouts in the `scores`
            are sorted in the ascending order of error score.
    """
    props = backend.properties()
    scores = []
    for layout in physical_layouts:
        total_2q_error = 0
        for edge in virtual_edges:
            physical_edge = (layout[edge[0]], layout[edge[1]])
            try:
                ge = props.gate_error(two_q_gate_name, physical_edge)
            except Exception:
                ge = props.gate_error(two_q_gate_name, physical_edge[::-1])
            total_2q_error += ge
        total_measurement_error = 0
        for qubit in layout:
            meas_error = props.readout_error(qubit)
            total_measurement_error += meas_error
        scores.append([layout, total_2q_error + total_measurement_error])
    return sorted(scores, key=lambda x: x[1])

def _make_backend_cmap_pygraph(backend: BackendV2) -> PyGraph:
    graph = backend.coupling_map.graph
    if not graph.is_symmetric():
        graph.make_symmetric()
    backend_coupling_graph = graph.to_undirected()

    edge_list = backend_coupling_graph.edge_list()
    removed_edge = []
    for edge in edge_list:
        if set(edge) in removed_edge:
            continue
        try:
            backend_coupling_graph.remove_edge(edge[0], edge[1])
            removed_edge.append(set(edge))
        except NoEdgeBetweenNodes:
            pass

    return backend_coupling_graph

def get_zigzag_physical_layout(
    num_orbitals: int, backend: BackendV2, score_layouts: bool = True
) -> tuple[list[int], int]:
    """The main function that generates the zigzag pattern
        with physical qubits that can be used as an `intial_layout` in a
        preset passmanager/transpiler.

    Args:
        num_orbitals (int): Number of orbitals.
        backend (BackendV2): A backend.
        score_layouts (bool): Optional. If `True`, it uses the
            `lightweight_layout_error_scoring` function to score the
            isomorphic layouts and returns the layout with
            fewer erroneous qubits.
            If `False`, returns the first isomorphic subgraph.

    Returns:
        A tuple of device compliant layout (list[int]) with zigzag pattern
        and an int representing number of alpha-beta-interactions.
    """
    backend_coupling_graph = _make_backend_cmap_pygraph(backend=backend)

    G, num_alpha_beta_qubits = create_lucj_zigzag_layout(
        num_orbitals=num_orbitals,
        backend_coupling_graph=backend_coupling_graph,
    )

    isomorphic_mappings = rustworkx.vf2_mapping(
        backend_coupling_graph, G, subgraph=True
    )
    isomorphic_mappings = list(isomorphic_mappings)

    edges = list(G.edge_list())

    layouts = []
    for mapping in isomorphic_mappings:
        initial_layout = [None] * (2 * num_orbitals + num_alpha_beta_qubits)
        for key, value in mapping.items():
            initial_layout[value] = key
        layouts.append(initial_layout)

    two_q_gate_name = IBM_TWO_Q_GATES.intersection(
        backend.configuration().basis_gates
    ).pop()

    if score_layouts:
        scores = lightweight_layout_error_scoring(
            backend=backend,
            virtual_edges=edges,
            physical_layouts=layouts,
            two_q_gate_name=two_q_gate_name,
        )

        return scores[0][0][:-num_alpha_beta_qubits], num_alpha_beta_qubits

    return layouts[0][:-num_alpha_beta_qubits], num_alpha_beta_qubits

from qiskit.transpiler import generate_preset_pass_manager
import ffsim

# Initial LUCJ ansatz layout
initial_layout, _ = get_zigzag_physical_layout(norb, backend=backend)

# Initialize a pass manager
pass_manager = generate_preset_pass_manager(
    optimization_level=3, backend=backend, initial_layout=initial_layout
)

pass_manager.pre_init = ffsim.qiskit.PRE_INIT

Kroky 3 a 4: Spuštění pomocí Qiskit a následné zpracování pomocí Qiskit Serverless

Zde kombinujeme krok 3 (spuštění) a krok 4 (následné zpracování), protože kontext aplikace modelu implicitního rozpouštědla vyžaduje iterativní zpětnovazební smyčku, která provádí několik cyklů spuštění a následného zpracování pro zlepšení konečného výpočtu.

3.1 Výpočet omezené Hartree-Fockovy energie

# Run the kernel to get the RHF energy
mf_opt = scf.RHF(mol_opt).PCM(cm)
hf_e = float(mf_opt.kernel())

print(f"Restricted Hartree-Fock Energy: {hf_e}")

3.2: Stanovení klasické referenční energie pomocí CASCI

# Setup a Serverless Client
worker = client.load("classical_simulation")

from json.encoder import JSONEncoder

ao_labels = ["C 2s", "C 2p", "N 2s", "N 2p", "H 1s"]
data_e = JSONEncoder().encode([mol_opt.tostring(), eps_water, ao_labels])

serverless_job = worker.run(data=data_e)

# Optionally, check the Serverless status feedback
# Don't sit here and stare at the feedback unless debugging.
# You can go develop something else while the Serverless job runs.
_ = feedback_serverless(serverless_job)

# If you make a mistake and need to cancel something

# for job in client.jobs():
#     job.cancel()

from json.decoder import JSONDecoder

CASCI_E = JSONDecoder().decode(serverless_job.result()["outputs"])[0]

# We have approximated the red, classical baseline from
# Figure 1 for Methanol (North-West panel)
print(f"CASCI/IEF-PCM(cc-pVDZ): E={CASCI_E}")

Konfigurace parametrů aplikace

# Systematically vary these parameters to improve hardware results

# Set to "True" to run on real hardware
use_hardware = True

# Error suppression/mitigation options
# >> Configure within Sampler primitive

# Transpiler Options
optimization_level = 3

# Heartwood algorithm options
n_iter = 15  # How many update loops to run
resample = 1  # (resample=1 -> resample the QPU after every
# update loop; resample=n_iter -> sample QPU only once)
shots = 10000

# SQD options
energy_tol = 1e-4
occupancies_tol = 1e-3
max_iterations = 12

# Eigenstate solver options
num_batches = 5
samples_per_batch = 300
symmetrize_spin = True
carryover_threshold = 1e-5
max_cycle = 200

# Classical post-processing options
local = (
    False  # Remote, Serverless (False) versus Local Post-Processing (True)
)
mem = 16  # Memory allocated to each diagonalization worker (Gb)

# Heartwood algorithm subroutines
import numpy as np
import pyscf
from pyscf import ao2mo, cc
from functools import reduce
import ffsim

from json.encoder import JSONEncoder
from json.decoder import JSONDecoder
import time

from functools import partial
from qiskit_addon_sqd.fermion import (
    SCIResult,
    diagonalize_fermionic_hamiltonian,
    solve_sci_batch,
)

def update_rdm(casci_object, dmas):
    """
    Inputs:
      mc   -> CASCI object
      dmas -> Spin-summed 1-particle reduced density matrix

    This function returns the CASCI/SQD one-body density matrix in
    the full basis of atomic orbitals, written as the sum (last line)
    of two terms:
       - a contribution from the core orbitals,
        np.dot(mocore, mocore.conj().T) * 2, (core = inactive and doubly-occupied)
       - a contribution from the active-space orbitals and electrons (dmas)
        rotated from the active-space to the AO basis (the reduce operation)

    Outputs:
      rho_approximation: The CASCI/SQD one-body density matrix
      in the full basis of atomic orbitals

    """
    mo_coeff = casci_object.mo_coeff
    ncore = casci_object.ncore
    ncas = casci_object.ncas
    mocore = mo_coeff[:, :ncore]
    mocas = mo_coeff[:, ncore : ncore + ncas]
    dm1 = np.dot(mocore, mocore.conj().T) * 2

    rho_approximation = dm1 + reduce(np.dot, (mocas, dmas, mocas.conj().T))
    return rho_approximation

def run_active_space_calculation(
    h1e_cas, h2e_cas, norb, ne_act, orbs, fermilevel, ecore
):
    # ----- perform an HF and a CCSD calculation in the active space
    from pyscf import tools
    from datetime import datetime

    now = datetime.now().strftime("%H:%M:%S")
    print(">>>>> ACTIVE SPACE CALCULATIONS ")
    tools.fcidump.from_integrals(
        f"as_fcidump_{now}.txt",
        h1e_cas,
        h2e_cas,
        norb,
        ne_act,
        ms=0,
        nuc=ecore,
    )  # Forcefully represents the active space in the correct structure
    mf_as = tools.fcidump.to_scf(f"as_fcidump_{now}.txt")
    os.remove(f"as_fcidump_{now}.txt")
    mf_as.kernel()
    print(">>>>> RUNNING CCSD")

    mf_cc = cc.CCSD(mf_as)
    mf_cc.kernel()
    orbts = mf_as.mo_coeff
    t1, t2 = mf_cc.t1, mf_cc.t2
    print(">>>>> UPDATED t1, t2 PARAMETERS")

    # ----- update the HF orbitals
    active = list(
        range(fermilevel - ne_act // 2, fermilevel - ne_act // 2 + norb)
    )
    orbs[:, active] = np.dot(orbs[:, active], orbts)
    return orbs, t1, t2

def get_lucj(norb, num_elec_a, num_elec_b, t1, t2, n_reps=1):
    print(">>>>> CONSTRUCTING LUCJ CIRCUIT")

    alpha_alpha_indices = [(p, p + 1) for p in range(norb - 1)]
    alpha_beta_indices = [(p, p) for p in range(0, norb, 4)]

    ucj_op = ffsim.UCJOpSpinBalanced.from_t_amplitudes(
        t1=t1,  # <---- Update t1 each loop
        t2=t2,  # <---- Update t2 each loop
        n_reps=n_reps,
        interaction_pairs=(alpha_alpha_indices, alpha_beta_indices),
    )
    nelec = (num_elec_a, num_elec_b)

    # create an empty quantum circuit
    qubits = QuantumRegister(2 * norb, name="q")
    circuit = QuantumCircuit(qubits)

    # prepare Hartree-Fock state as the reference state
    # and append it to the quantum circuit
    circuit.append(ffsim.qiskit.PrepareHartreeFockJW(norb, nelec), qubits)

    # apply the UCJ operator to the reference state
    circuit.append(ffsim.qiskit.UCJOpSpinBalancedJW(ucj_op), qubits)
    circuit.measure_all()

    return circuit

# Classical diagonalization engine sent to HPC
def classically_diagonalize(
    bit_array=None,  # Bit string array (only needed if locally processing data)
    nuclear_repulsion_energy=None,  # Electronic energy from the core orbitals
    hcore=None,  # 1-electron hamiltonian integrals
    eri=None,  # 2-electron hamiltonian integrals
    num_orbitals=None,  # Number of spatial orbitals
    nelec=None,  # Number of electrons
    num_elec_a=None,  # Alpha orbitals
    num_elec_b=None,  # Beta orbitals
    job_id=None,  # QPU bitstring Job ID
    client=None,  # Diagonalization engine worker
    energy_tol=1e-4,  # SQD option
    occupancies_tol=1e-3,  # SQD option
    max_iterations=12,  # SQD option
    num_batches=8,  # Eigenstate solver option
    samples_per_batch=300,  # Eigenstate solver option
    symmetrize_spin=False,  # Eigenstate solver option
    carryover_threshold=1e-5,  # Eigenstate solver option
    max_cycle=200,  # Eigenstate solver option
    local=True,  # Remote vs Local Diagonalization
    mem=16.0,  # Memory per Serverless Worker (Gb)
):
    print(">>>>> STARTING DIAGONALIZATION ENGINE ")
    # Pass options to the built-in eigensolver. If you just want to use
    # the defaults, you can omit this step, in which case you would not
    # specify the sci_solver argument in the call to
    # diagonalize_fermionic_hamiltonian below.
    if local:
        sci_solver = partial(
            solve_sci_batch, spin_sq=0.0, max_cycle=max_cycle
        )

        # List to capture intermediate results
        result_history = []

        def callback(results: list[SCIResult]):
            result_history.append(results)
            iteration = len(result_history)
            print(f">>>>> SQD ITERATION {iteration}")
            for i, result in enumerate(results):
                print(f">>>>> SUBSAMPLE {i}")
                print(
                    f">>>>> \tENERGY: {result.energy + nuclear_repulsion_energy}"
                )
                print(
                    f">>>>> \tSUBSPACE DIMENSION: {np.prod(result.sci_state.amplitudes.shape)}"
                )

        result = diagonalize_fermionic_hamiltonian(
            hcore,
            eri,
            bit_array,
            samples_per_batch=samples_per_batch,
            norb=num_orbitals,
            nelec=(nelec // 2, nelec // 2),
            num_batches=num_batches,
            energy_tol=energy_tol,
            occupancies_tol=occupancies_tol,
            max_iterations=max_iterations,
            sci_solver=sci_solver,
            symmetrize_spin=symmetrize_spin,
            carryover_threshold=carryover_threshold,
            callback=callback,
            seed=12345,
        )

        result = (result.energy, result.rdm1, result.rdm2)

    else:
        # Serverless Logic
        print(
            f">>>>> SENDING QISKIT RUNTIME JOB {job_id} TO QISKIT SERVERLESS"
        )

        data = [
            job_id,
            hcore.tolist(),
            eri.tolist(),
            int(num_orbitals),
            float(nuclear_repulsion_energy),
            int(num_elec_a),
            int(num_elec_b),
        ]

        # Encode the execution dependencies with the JSONEncoder
        data_e = JSONEncoder().encode(data)

        # Send to Serverless
        worker = client.load("diagonalization_engine")
        serverless_job = worker.run(
            data=data_e,
            energy_tol=energy_tol,  # SQD option
            occupancies_tol=occupancies_tol,  # SQD option
            max_iterations=max_iterations,  # SQD option
            symmetrize_spin=symmetrize_spin,  # Eigenstate solver option
            carryover_threshold=carryover_threshold,  # Eigenstate solver option
            num_batches=num_batches,  # Eigenstate solver option
            samples_per_batch=samples_per_batch,  # Eigenstate solver option
            max_cycle=max_cycle,  # Eigenstate solver option
            mem=mem,  # Memory per Worker (Gb)
        )

        # Wait for the job to execute
        _ = feedback_serverless(serverless_job)

        o_data = JSONDecoder().decode(serverless_job.result()["outputs"])
        result = (o_data[1], np.array(o_data[2]), np.array(o_data[3]))

        print(f">>>>>>>>>> Active Space Energy: {o_data[1]}")
        print(f">>>>>>>>>> rdm1: {o_data[2]}")
        print(f">>>>>>>>>> rdm2: {o_data[3]}")

    return result

# The Heartwood algorithm
import numpy as np

from qiskit_ibm_runtime import SamplerV2 as Sampler
from qiskit_addon_sqd.counts import generate_bit_array_uniform

mc = pyscf.mcscf.CASCI(mf_opt, ncas=norb, nelecas=ne_act).PCM(cm)
mc.with_solvent.method = mf_opt.with_solvent.method  #  Here we make sure
# that mc is also using the same solvent method defined earlier (IEF-PCM)
mc.with_solvent.eps = mf_opt.with_solvent.eps  # Set the dielectric parameters
mc.mo_coeff = mo_avas.copy()  # Update the molecular orbitals to include
# those computed in the presence of the solvent

h1e_cas, ecore = (
    mc.get_h1eff()
)  # <-- h1eff is the 1-electron hamiltonian integrals. h1e_cas is
# a common alias. ecore is the electronic energy from the core orbitals.
h2e_cas = ao2mo.restore(
    1, mc.get_h2eff(), norb
)  # <-- get the 2-electron hamiltonian integrals

mc.mo_coeff, t1, t2 = run_active_space_calculation(
    h1e_cas,
    h2e_cas,
    norb,
    ne_act,
    mo_avas.copy(),
    mf_opt.mol.nelectron // 2,
    ecore,
)

# Sampler primitive options
sampler = Sampler(mode=backend)

# Explore error suppression techniques and see if they can improve result quality
sampler.options.dynamical_decoupling.enable = True
sampler.options.dynamical_decoupling.sequence_type = "XY4"
sampler.options.twirling.enable_measure = True
sampler.options.environment.job_tags = ["TUT_ISC"]
# sampler.options.twirling.enable_gates = False
# sampler.options.twirling.num_randomizations = 10
# sampler.options.twirling.shots_per_randomization = 1024

# initial approximation for rdm1
with_solvent_e, with_solvent_v = None, None  # Don't touch
data = []
for iiter in range(n_iter):
    print(f">>>>> IMPLICIT SOLVENT ITERATION {iiter+1}/{n_iter}")
    if with_solvent_v is not None:
        # Subsequent update loops enter here
        mc.get_hcore = lambda *args: mc._scf.get_hcore() + with_solvent_v
    else:
        # First update loop starts here
        # hcore is the CAS space (classically computed) 1-electron
        # hamiltonian, which we default to at the start of the routine.
        mc.get_hcore = (
            lambda *args: mc._scf.get_hcore()
        )  # REF: https://pyscf.org/pyscf_api_docs/pyscf.mcscf.html#pyscf.scf.hf.CASBase.get_h1cas

    # Alias mapping
    # hcore : h1e_cas : h1e_eff
    # nuclear_repulsion_energy : ecore
    # eri : h2e_cas : h2e_eff

    h1e_cas, ecore = (
        mc.get_h1eff()
    )  # <-- h1eff is the 1-electron hamiltonian integrals. h1e_cas is a
    # common alias. ecore is the electronic energy from the core orbitals.
    h2e_cas = ao2mo.restore(
        1, mc.get_h2eff(), norb
    )  # <-- get the 2-electron hamiltonian integrals

    mc.mo_coeff, t1, t2 = run_active_space_calculation(
        h1e_cas,
        h2e_cas,
        norb,
        ne_act,
        mo_avas.copy(),
        mf_opt.mol.nelectron // 2,
        ecore,
    )

    if use_hardware:
        if (
            iiter % resample == 0
        ):  # <-- Toggle how often you refresh your bitstrings here. The
            # developer suggests that you do it every time, but benevolently
            # provides the freedom to disagree with him via the resample
            # control variable.
            # The "Quantum-Centric" part
            print(">>>>> GENERATING BITSTRINGS USING QUANTUM HARDWARE")
            # LUCJ Ansatz construction
            circuit = get_lucj(norb, num_elec_a, num_elec_b, t1, t2, n_reps=1)

            print(f">>>>> TRANSPILING LUCJ TO {backend.name}")
            isa_circuit = pass_manager.run(circuit)
            print(f">>>>> SUBMITTING ISA_CIRCUIT TO {backend.name}")
            job = sampler.run(
                [isa_circuit], shots=shots
            )  # <----- Error Suppression/Mitigation configured performed upstream
            job_id = str(job.job_id())

            timer = 0
            while job.status() != "DONE":
                timer += 10
                print(
                    f">>>>> [{timer}s] RUNTIME JOB {job_id}: {job.status()}"
                )
                time.sleep(10)

            primitive_result = job.result()
            print(f">>>>> RETRIEVED {job_id} FROM {backend.name}")

            pub_result = primitive_result[0]
            bit_array = pub_result.data.meas

    else:
        print(">>>>> GENERATING BITSTRINGS CLASSICALLY")
        rng = np.random.default_rng(24)
        bit_array = generate_bit_array_uniform(
            100_000, 2 * norb, rand_seed=rng
        )  # <-- Sample bitstrings from a uniform distribution. This is
        # useful for debug, but runs out of steam on large systems
        job_id = float(
            "nan"
        )  # <-- we will check that valid job_id's were passed during grading
        local = True

    # The "Classical Post-processing" part
    result = classically_diagonalize(
        bit_array=bit_array,
        nuclear_repulsion_energy=ecore,  # Electronic energy from the core orbitals
        hcore=h1e_cas,  # 1-electron hamiltonian integrals
        eri=h2e_cas,  # 2-electron hamiltonian integrals
        num_orbitals=norb,  # Number of spatial orbitals
        nelec=ne_act,  # Number of electrons
        num_elec_a=ne_act // 2,  # Alpha orbitals
        num_elec_b=ne_act // 2,  # Beta orbitals
        job_id=job_id,  # QPU bitstring Job ID
        client=client,  # Diagonalization engine worker
        energy_tol=energy_tol,  # SQD option
        occupancies_tol=occupancies_tol,  # SQD option
        max_iterations=max_iterations,  # SQD option
        num_batches=num_batches,  # Eigenstate solver option
        samples_per_batch=samples_per_batch,  # Eigenstate solver option
        symmetrize_spin=symmetrize_spin,  # Eigenstate solver option
        carryover_threshold=carryover_threshold,  # Eigenstate solver option
        max_cycle=max_cycle,  # Eigenstate solver option
        local=local,  # Remote vs Local Diagonalization
        mem=mem,  # Memory per Worker (Gb)
    )

    # e   : SQD-based estimate of the energy
    # rdm1: Spin-summed 1-particle reduced density matrix
    e, rdm1 = result[0], result[1]
    rho_approximation = update_rdm(
        mc, rdm1
    ).copy()  # <--- Reconstruct the one-body density matrix in the
    # atomic orbital basis to update the external potential due to
    # the solvent

    if with_solvent_e is not None:
        # Subsequent update loops enter here
        edup = np.einsum(
            "ij,ji->", with_solvent_v, rho_approximation
        )  # <-- edup: Incrementing the energy calculation with
        # subsequent iterations
        e += ecore + with_solvent_e - edup

    else:
        # First update loop enters here
        e += (
            ecore  # Pulled from the CAS space object (molecule's core energy)
        )

    # Outputs:
    # with_solvent_e : scalar energy correction due to solvent polarization
    # with_solvent_v : Fock-like matrix to be added to the core Hamiltonian in SCF
    with_solvent_e, with_solvent_v = mc.with_solvent._get_vind(
        rho_approximation
    )
    data.append((iiter, float(e), job_id))
    print(f">>>>> END IITER {iiter}")
    print(f">>>>> TOTAL ENERGY: {e}\n")

import matplotlib.pyplot as plt
from matplotlib.ticker import ScalarFormatter

def plot_data(data, baseline=0, name=None, save=False):
    x_vals, y_vals, job_ids = zip(*data)
    fig, ax = plt.subplots(figsize=(10, 6))

    # Plot line + markers
    ax.plot(
        x_vals,
        y_vals,
        color="navy",
        linewidth=2,
        marker="o",
        markersize=5,
        label="Energy trajectory",
    )
    ax.axhline(
        baseline,
        color="red",
        linestyle="--",
        linewidth=1.5,
        label="Reference energy",
    )

    # Force plain formatting
    ax.yaxis.set_major_formatter(ScalarFormatter(useMathText=True))
    ax.ticklabel_format(style="plain", axis="y")

    # Annotate each point with its exact value
    for x, y, job_id in zip(x_vals, y_vals, job_ids):
        ax.annotate(
            f"{y:.8f}, ID: {job_id}",
            (x, y),
            textcoords="offset points",
            xytext=(0, 8),  # vertical offset
            ha="center",
            fontsize=8,
            rotation=25,
            color="navy",
        )

    # Annotate the Classical Reference line
    for x, y in zip([0.5], [baseline]):
        ax.annotate(
            f"{y:.5f}",
            (x, y),
            textcoords="offset points",
            xytext=(0, 8),  # vertical offset
            ha="center",
            fontsize=8,
            rotation=25,
            color="red",
        )

    # Titles, labels, etc
    ax.set_title(
        f"SQD/IEF-PCM(cc-pVDZ) - {name}\nEnergy Convergence",
        fontsize=14,
        fontweight="bold",
        pad=15,
    )
    ax.set_xlabel("Update Iterations", fontsize=12)
    ax.set_ylabel("Total Energy (Hartrees)", fontsize=12)
    ax.grid(True, linestyle="--", linewidth=0.6, alpha=0.7)
    ax.legend(frameon=True, loc="best")
    plt.tight_layout()

    if save:
        plt.savefig(f"./results/{name}_energy_convergence.png")
    return fig, ax

# Plot your data

fig, ax = plot_data(data, baseline=CASCI_E, name=molecule_name, save=True)
plt.show()

Další kroky

Doporučení

Pokud tě tato práce zaujala, mohly by tě zajímat následující zdroje:

Rozhraní pro správu kvantových prostředků (QRMI) — integruje kvantové a klasické zdroje do správců úloh HPC, jako je Slurm, čímž rozšiřuje vzor distribuovaného počítání předvedený v tomto tutoriálu
Návod na Qiskit Serverless
Qiskit Serverless GitHub
Tutoriál Sample-based quantum diagonalization of a chemistry Hamiltonian
Přehled Sample-based quantum diagonalization (SQD)
Nasaď a spusť šablonu pro simulaci elektronové struktury s implicitním modelem rozpouštědla (šablona Qiskit Function SQD IEF-PCM, vyvinutá společně Cleveland Clinic a IBM)

Výsledky učení​

Předpoklady​

Pozadí​

Požadavky​

Nastavení​

Příklad simulátoru malého rozsahu​

Příklad hardwaru velkého rozsahu​

Krok 1: Mapování klasických vstupů na kvantový problém​

1.1: Inicializace objektu molekuly pomocí známé geometrie molekuly a priori\textit{a priori}a priori​

1.2: Definice solvatačních efektů pomocí modelu polarizovatelného kontinua (PCM)​

1.3: Optimalizace geometrie pomocí TRIC​

1.4: Příprava modelu kontinua a objektu středního pole s relevantními proměnnými​

Krok 2: Optimalizace problému pro spuštění na kvantovém hardwaru​

Kroky 3 a 4: Spuštění pomocí Qiskit a následné zpracování pomocí Qiskit Serverless​

3.1 Výpočet omezené Hartree-Fockovy energie​

3.2: Stanovení klasické referenční energie pomocí CASCI​

Konfigurace parametrů aplikace​

Další kroky​