# Copyright (c) 2021, Qu & Co
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# modification, are permitted provided that the following conditions are met:
# 1. Redistributions of source code must retain the above copyright notice, this
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# this list of conditions and the following disclaimer in the documentation
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# THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
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"""
This module contains all the main parameters used by the package and their default values.
"""
# built-in
import os
from dataclasses import dataclass, field
from enum import Enum
from typing import Dict, List, Optional
[docs]@dataclass
class QubecChemistryProblem:
"""
Model for a QUBEC job problem definition
Attributes:
geometry (list): A molecular geometry represent a list of atom and coordinates
basis_set (str): A valid basis set for molecular wavefunction
charge (int): The desired charge of the system
multiplicity (int): The spin multiplicity
"""
geometry: List
basis_set: str
charge: Optional[int] = 0
multiplicity: Optional[int] = 1
properties: Optional[Dict[str, bool]] = field(default_factory=dict)
[docs]class QubecAlgorithm(Enum):
"""
Enumeration with the avaliable quantum algorithms in QUBEC
Current values are: 'vqa' and 'qpe_re'
Values:
'vqa': variational quantum algorithm
'qpe_re': resource estimator using the quantum phase estimation algorithm
"""
vqa = "vqa"
qpe_re = "qpe_re"
[docs]class QubecSdkError(Exception):
"""
Wrapper for general QUBEC SDK exception
"""
pass
# TODO: change this default to the production environment endpoint before release
QUBEC_SDK_ENDPOINT = os.environ.get("QUBEC_ENDPOINT", "cloud-quandco.com")
QUBEC_SDK_PORT = os.environ.get("QUBEC_PORT", 443)
QUBEC_SDK_PROTOCOL = os.environ.get("QUBEC_PROTOCOL", "https")
QUBEC_SDK_VERBOSE = os.environ.get("QUBEC_VERBOSE",
"false").lower() in ("true", "t", "1")
QUBEC_SDK_TERMINATE_ON_FAIL = os.environ.get("QUBEC_TERMINATE_ON_FAIL",
"true").lower() in (
"true",
"t",
"1",
)
BASE_URL = f"{QUBEC_SDK_PROTOCOL}://{QUBEC_SDK_ENDPOINT}:{QUBEC_SDK_PORT}/qubec/v1"
SEPARATOR = "--------------------------------\n"
ENCODING_FMT = "utf-8"
AVAILABLE_ALGORITHMS = ["vqa", "qpe_re"]
AVAILABLE_PROPERTIES = ["dipole", "polarizability"]
AVAILABLE_BACKEND_TYPES = ["qpu", "simulator", "noisy_simulator"]
DEFAULT_BACKEND_TYPE = "simulator"
DEFAULT_PROVIDER = "qiskit"
DEFAULT_QPU_CHIP = "ibmq_athens"
DEFAULT_SIMULATION_TYPE = "tomography"
DEFAULT_N_SHOTS = 8192
DEFAULT_SCF_PARAMETERS = {
"scf_spin_treatment": "unrestricted",
"scf_es": False,
"scf_n_es": 1,
"scf_max_iter": 30,
}
DEFAULT_QUANTUM_PARAMETERS = {
"paired_electrons": False,
"circuit_ansatz": "puccd",
"initial_angles": "cc",
"quantum_es_algorithm": "ss_vqe",
"quantum_es": False,
"quantum_n_es": 1,
"variational_proc": True,
"max_variational_iter": 30,
"error_mitigation": False,
"qpe_algorithm": "sparse_qubitization",
"hamiltonian_dynamics": "qubitization",
"target_optimiziation": "physical_qubits",
"qpe_platform": "superconducting",
"target_accuracy": 1,
"error_rate": 1,
}