qoro-divi 0.3.3__py3-none-any.whl → 0.3.4__py3-none-any.whl

divi/qprog/{_vqe.py → algorithms/_vqe.py}

@@ -2,7 +2,6 @@
 #
 # SPDX-License-Identifier: Apache-2.0
 
-from enum import Enum
 from warnings import warn
 
 import pennylane as qml
@@ -10,38 +9,10 @@ import sympy as sp
 
 from divi.circuits import MetaCircuit
 from divi.qprog import QuantumProgram
+from divi.qprog.algorithms._ansatze import Ansatz, HartreeFockAnsatz
 from divi.qprog.optimizers import MonteCarloOptimizer, Optimizer
 
 
-class VQEAnsatz(Enum):
-    UCCSD = "UCCSD"
-    RY = "RY"
-    RYRZ = "RYRZ"
-    HW_EFFICIENT = "HW_EFFICIENT"
-    QAOA = "QAOA"
-    HARTREE_FOCK = "HF"
-
-    def describe(self):
-        return self.name, self.value
-
-    def n_params(self, n_qubits, **kwargs):
-        if self in (VQEAnsatz.UCCSD, VQEAnsatz.HARTREE_FOCK):
-            singles, doubles = qml.qchem.excitations(
-                kwargs.pop("n_electrons"), n_qubits
-            )
-            s_wires, d_wires = qml.qchem.excitations_to_wires(singles, doubles)
-
-            return len(s_wires) + len(d_wires)
-        elif self == VQEAnsatz.RY:
-            return n_qubits
-        elif self == VQEAnsatz.RYRZ:
-            return 2 * n_qubits
-        elif self == VQEAnsatz.HW_EFFICIENT:
-            raise NotImplementedError
-        elif self == VQEAnsatz.QAOA:
-            return qml.QAOAEmbedding.shape(n_layers=1, n_wires=n_qubits)[1]
-
-
 class VQE(QuantumProgram):
     def __init__(
         self,
@@ -49,7 +20,7 @@ class VQE(QuantumProgram):
         molecule: qml.qchem.Molecule | None = None,
         n_electrons: int | None = None,
         n_layers: int = 1,
-        ansatz=VQEAnsatz.HARTREE_FOCK,
+        ansatz: Ansatz | None = None,
         optimizer: Optimizer | None = None,
         max_iterations=10,
         **kwargs,
@@ -62,15 +33,15 @@ class VQE(QuantumProgram):
             molecule (pennylane.qchem.Molecule, optional): The molecule representing the problem.
             n_electrons (int, optional): Number of electrons associated with the Hamiltonian.
                 Only needs to be provided when a Hamiltonian is given.
-            ansatz (VQEAnsatz): The ansatz to use for the VQE problem
+            ansatz (Ansatz): The ansatz to use for the VQE problem
             optimizer (Optimizers): The optimizer to use.
             max_iterations (int): Maximum number of iteration optimizers.
         """
 
         # Local Variables
+        self.ansatz = HartreeFockAnsatz() if ansatz is None else ansatz
         self.n_layers = n_layers
         self.results = {}
-        self.ansatz = ansatz
         self.max_iterations = max_iterations
         self.current_iteration = 0
 
@@ -84,6 +55,13 @@ class VQE(QuantumProgram):
 
         self._meta_circuits = self._create_meta_circuits_dict()
 
+    @property
+    def n_params(self):
+        return (
+            self.ansatz.n_params_per_layer(self.n_qubits, n_electrons=self.n_electrons)
+            * self.n_layers
+        )
+
     def _process_problem_input(self, hamiltonian, molecule, n_electrons):
         if hamiltonian is None and molecule is None:
             raise ValueError(
@@ -91,13 +69,8 @@ class VQE(QuantumProgram):
             )
 
         if hamiltonian is not None:
-            if not isinstance(n_electrons, int) or n_electrons < 0:
-                raise ValueError(
-                    f"`n_electrons` is expected to be a non-negative integer. Got {n_electrons}."
-                )
-
-            self.n_electrons = n_electrons
             self.n_qubits = len(hamiltonian.wires)
+            self.n_electrons = n_electrons
 
         if molecule is not None:
             self.molecule = molecule
@@ -112,10 +85,6 @@ class VQE(QuantumProgram):
                     UserWarning,
                 )
 
-        self.n_params = self.ansatz.n_params(
-            self.n_qubits, n_electrons=self.n_electrons
-        )
-
         self.cost_hamiltonian = self._clean_hamiltonian(hamiltonian)
 
     def _clean_hamiltonian(
@@ -148,9 +117,17 @@ class VQE(QuantumProgram):
         return hamiltonian.simplify()
 
     def _create_meta_circuits_dict(self) -> dict[str, MetaCircuit]:
-        weights_syms = sp.symarray("w", (self.n_layers, self.n_params))
+        weights_syms = sp.symarray(
+            "w",
+            (
+                self.n_layers,
+                self.ansatz.n_params_per_layer(
+                    self.n_qubits, n_electrons=self.n_electrons
+                ),
+            ),
+        )
 
-        def _prepare_circuit(ansatz, hamiltonian, params):
+        def _prepare_circuit(hamiltonian, params):
             """
             Prepare the circuit for the VQE problem.
             Args:
@@ -158,7 +135,12 @@ class VQE(QuantumProgram):
                 hamiltonian (qml.Hamiltonian): The Hamiltonian to use
                 params (list): The parameters to use for the ansatz
             """
-            self._set_ansatz(ansatz, params)
+            self.ansatz.build(
+                params,
+                n_qubits=self.n_qubits,
+                n_layers=self.n_layers,
+                n_electrons=self.n_electrons,
+            )
 
             # Even though in principle we want to sample from a state,
             # we are applying an `expval` operation here to make it compatible
@@ -169,93 +151,12 @@ class VQE(QuantumProgram):
         return {
             "cost_circuit": self._meta_circuit_factory(
                 qml.tape.make_qscript(_prepare_circuit)(
-                    self.ansatz, self.cost_hamiltonian, weights_syms
+                    self.cost_hamiltonian, weights_syms
                 ),
                 symbols=weights_syms.flatten(),
             )
         }
 
-    def _set_ansatz(self, ansatz: VQEAnsatz, params):
-        """
-        Set the ansatz for the VQE problem.
-        Args:
-            ansatz (Ansatze): The ansatz to use
-            params (list): The parameters to use for the ansatz
-            n_layers (int): The number of layers to use for the ansatz
-        """
-
-        def _add_hw_efficient_ansatz(params):
-            raise NotImplementedError
-
-        def _add_qaoa_ansatz(params):
-            # This infers layers automatically from the parameters shape
-            qml.QAOAEmbedding(
-                features=[],
-                weights=params.reshape(self.n_layers, -1),
-                wires=range(self.n_qubits),
-            )
-
-        def _add_ry_ansatz(params):
-            qml.layer(
-                qml.AngleEmbedding,
-                self.n_layers,
-                params.reshape(self.n_layers, -1),
-                wires=range(self.n_qubits),
-                rotation="Y",
-            )
-
-        def _add_ryrz_ansatz(params):
-            def _ryrz(params, wires):
-                ry_rots, rz_rots = params.reshape(2, -1)
-                qml.AngleEmbedding(ry_rots, wires=wires, rotation="Y")
-                qml.AngleEmbedding(rz_rots, wires=wires, rotation="Z")
-
-            qml.layer(
-                _ryrz,
-                self.n_layers,
-                params.reshape(self.n_layers, -1),
-                wires=range(self.n_qubits),
-            )
-
-        def _add_uccsd_ansatz(params):
-            hf_state = qml.qchem.hf_state(self.n_electrons, self.n_qubits)
-
-            singles, doubles = qml.qchem.excitations(self.n_electrons, self.n_qubits)
-            s_wires, d_wires = qml.qchem.excitations_to_wires(singles, doubles)
-
-            qml.UCCSD(
-                params.reshape(self.n_layers, -1),
-                wires=range(self.n_qubits),
-                s_wires=s_wires,
-                d_wires=d_wires,
-                init_state=hf_state,
-                n_repeats=self.n_layers,
-            )
-
-        def _add_hartree_fock_ansatz(params):
-            singles, doubles = qml.qchem.excitations(self.n_electrons, self.n_qubits)
-            hf_state = qml.qchem.hf_state(self.n_electrons, self.n_qubits)
-
-            qml.layer(
-                qml.AllSinglesDoubles,
-                self.n_layers,
-                params.reshape(self.n_layers, -1),
-                wires=range(self.n_qubits),
-                hf_state=hf_state,
-                singles=singles,
-                doubles=doubles,
-            )
-
-            # Reset the BasisState operations after the first layer
-            # for behaviour similar to UCCSD ansatz
-            for op in qml.QueuingManager.active_context().queue[1:]:
-                op._hyperparameters["hf_state"] = 0
-
-        if ansatz in VQEAnsatz:
-            locals()[f"_add_{ansatz.name.lower()}_ansatz"](params)
-        else:
-            raise ValueError(f"Invalid Ansatz Value. Got {ansatz}.")
-
     def _generate_circuits(self):
         """
         Generate the circuits for the VQE problem.

divi/qprog/batch.py

@@ -16,11 +16,9 @@ from warnings import warn
 from rich.console import Console
 from rich.progress import Progress, TaskID
 
-from divi._pbar import make_progress_bar
-from divi.interfaces import CircuitRunner
-from divi.parallel_simulator import ParallelSimulator
-from divi.qlogger import disable_logging
+from divi.backends import CircuitRunner, ParallelSimulator
 from divi.qprog.quantum_program import QuantumProgram
+from divi.reporting import disable_logging, make_progress_bar
 
 
 def queue_listener(

divi/qprog/optimizers.py

@@ -5,12 +5,11 @@
 from abc import ABC, abstractmethod
 from collections.abc import Callable
 from enum import Enum
-from typing import Any
 
 import numpy as np
 from scipy.optimize import OptimizeResult, minimize
 
-from divi.exp.scipy._cobyla import _minimize_cobyla as cobyla_fn
+from divi.extern.scipy._cobyla import _minimize_cobyla as cobyla_fn
 
 
 class ScipyMethod(Enum):

divi/qprog/quantum_program.py

@@ -13,13 +13,11 @@ import numpy as np
 from pennylane.measurements import ExpectationMP
 from scipy.optimize import OptimizeResult
 
-from divi import QoroService
+from divi.backends import CircuitRunner, JobStatus, QoroService
 from divi.circuits import Circuit, MetaCircuit
-from divi.interfaces import CircuitRunner
-from divi.qem import _NoMitigation
-from divi.qoro_service import JobStatus
+from divi.circuits.qem import _NoMitigation
 from divi.qprog.optimizers import ScipyMethod, ScipyOptimizer
-from divi.reporter import LoggingProgressReporter, QueueProgressReporter
+from divi.reporting import LoggingProgressReporter, QueueProgressReporter
 
 logger = logging.getLogger(__name__)
 
@@ -145,6 +143,10 @@ class QuantumProgram(ABC):
     def meta_circuits(self):
         return self._meta_circuits
 
+    @property
+    def n_params(self):
+        return self._n_params
+
     @abstractmethod
     def _create_meta_circuits_dict(self) -> dict[str, MetaCircuit]:
         pass
@@ -282,13 +284,18 @@ class QuantumProgram(ABC):
             for shots_dicts, curr_measurement_group in zip(
                 shots_by_qem_idx, measurement_groups
             ):
+                if hasattr(self, "cost_hamiltonian"):
+                    wire_order = tuple(reversed(self.cost_hamiltonian.wires))
+                else:
+                    wire_order = tuple(
+                        reversed(range(len(next(iter(shots_dicts[0].keys())))))
+                    )
+
                 curr_marginal_results = []
                 for observable in curr_measurement_group:
+
                     intermediate_exp_values = [
-                        ExpectationMP(observable).process_counts(
-                            shots_dict,
-                            tuple(reversed(range(len(next(iter(shots_dict.keys())))))),
-                        )
+                        ExpectationMP(observable).process_counts(shots_dict, wire_order)
                         for shots_dict in shots_dicts
                     ]
 

divi/qprog/workflows/__init__.py

@@ -0,0 +1,10 @@
+# SPDX-FileCopyrightText: 2025 Qoro Quantum Ltd <divi@qoroquantum.de>
+#
+# SPDX-License-Identifier: Apache-2.0
+
+from ._graph_partitioning import (
+    GraphPartitioningQAOA,
+    PartitioningConfig,
+)
+from ._qubo_partitioning import QUBOPartitioningQAOA
+from ._vqe_sweep import MoleculeTransformer, VQEHyperparameterSweep

divi/qprog/{_graph_partitioning.py → workflows/_graph_partitioning.py}

@@ -20,9 +20,9 @@ import scipy.sparse.linalg as spla
 from pymetis import part_graph
 from sklearn.cluster import SpectralClustering
 
-from divi.interfaces import CircuitRunner
+from divi.backends import CircuitRunner
 from divi.qprog import QAOA, ProgramBatch, QuantumProgram
-from divi.qprog._qaoa import (
+from divi.qprog.algorithms._qaoa import (
     _SUPPORTED_INITIAL_STATES_LITERAL,
     GraphProblem,
     GraphProblemTypes,

divi/qprog/{_qubo_partitioning.py → workflows/_qubo_partitioning.py}

@@ -12,8 +12,8 @@ import numpy as np
 import scipy.sparse as sps
 from dimod import BinaryQuadraticModel
 
-from divi.interfaces import CircuitRunner
-from divi.qprog._qaoa import QAOA, QUBOProblemTypes
+from divi.backends import CircuitRunner
+from divi.qprog.algorithms import QAOA, QUBOProblemTypes
 from divi.qprog.batch import ProgramBatch
 from divi.qprog.optimizers import MonteCarloOptimizer, Optimizer
 from divi.qprog.quantum_program import QuantumProgram

divi/qprog/{_vqe_sweep.py → workflows/_vqe_sweep.py}

@@ -14,7 +14,7 @@ import matplotlib.pyplot as plt
 import numpy as np
 import pennylane as qml
 
-from divi.qprog import VQE, ProgramBatch, VQEAnsatz
+from divi.qprog import VQE, Ansatz, ProgramBatch
 from divi.qprog.optimizers import MonteCarloOptimizer, Optimizer
 
 
@@ -392,7 +392,7 @@ class VQEHyperparameterSweep(ProgramBatch):
 
     def __init__(
         self,
-        ansatze: Sequence[VQEAnsatz],
+        ansatze: Sequence[Ansatz],
         molecule_transformer: MoleculeTransformer,
         optimizer: Optimizer | None = None,
         max_iterations: int = 10,
@@ -469,37 +469,49 @@ class VQEHyperparameterSweep(ProgramBatch):
         if self._executor is not None:
             self.join()
 
-        data = []
-        colors = ["blue", "g", "r", "c", "m", "y", "k"]
+        # Get the unique ansatz objects that were actually run
+        # Assumes `self.ansatze` is a list of the ansatz instances used.
+        unique_ansatze = self.ansatze
 
-        ansatz_list = list(VQEAnsatz)
+        # Create a stable color mapping for each unique ansatz object
+        colors = ["blue", "g", "r", "c", "m", "y", "k"]
+        color_map = {
+            ansatz: colors[i % len(colors)] for i, ansatz in enumerate(unique_ansatze)
+        }
 
         if graph_type == "scatter":
-            for ansatz, modifier in self.programs.keys():
+            # Plot each ansatz's results as a separate series for clarity
+            for ansatz in unique_ansatze:
+                modifiers = []
                 min_energies = []
-
-                curr_energies = self.programs[(ansatz, modifier)].losses[-1]
-                min_energies.append(
-                    (
-                        modifier,
-                        min(curr_energies.values()),
-                        colors[ansatz_list.index(ansatz)],
-                    )
+                for modifier in self.molecule_transformer.bond_modifiers:
+                    program_key = (ansatz, modifier)
+                    if program_key in self.programs:
+                        modifiers.append(modifier)
+                        curr_energies = self.programs[program_key].losses[-1]
+                        min_energies.append(min(curr_energies.values()))
+
+                # Use the new .name property for the label and the color_map
+                plt.scatter(
+                    modifiers,
+                    min_energies,
+                    color=color_map[ansatz],
+                    label=ansatz.name,
                 )
-                data.extend(min_energies)
-
-            x, y, z = zip(*data)
-            plt.scatter(x, y, color=z, label=ansatz)
 
         elif graph_type == "line":
-            for ansatz in self.ansatze:
+            for ansatz in unique_ansatze:
                 energies = []
                 for modifier in self.molecule_transformer.bond_modifiers:
                     energies.append(
                         min(self.programs[(ansatz, modifier)].losses[-1].values())
                     )
+
                 plt.plot(
-                    self.molecule_transformer.bond_modifiers, energies, label=ansatz
+                    self.molecule_transformer.bond_modifiers,
+                    energies,
+                    label=ansatz.name,
+                    color=color_map[ansatz],
                 )
 
         plt.xlabel(

divi/reporting/__init__.py

@@ -0,0 +1,7 @@
+# SPDX-FileCopyrightText: 2025 Qoro Quantum Ltd <divi@qoroquantum.de>
+#
+# SPDX-License-Identifier: Apache-2.0
+
+from ._pbar import make_progress_bar
+from ._qlogger import disable_logging, enable_logging
+from ._reporter import LoggingProgressReporter, ProgressReporter, QueueProgressReporter

divi/{qlogger.py → reporting/_qlogger.py}

@@ -103,7 +103,8 @@ def enable_logging(level=logging.INFO):
     root_logger = logging.getLogger(__name__.split(".")[0])
 
     formatter = logging.Formatter(
-        "%(asctime)s - %(name)s - %(levelname)s - %(message)s"
+        "%(asctime)s - %(name)s - %(levelname)s - %(message)s",
+        datefmt="%Y-%m-%d %H:%M:%S",
     )
 
     handler = OverwriteStreamHandler(sys.stdout)

divi/utils.py

@@ -35,9 +35,10 @@ def convert_qubo_matrix_to_pennylane_ising(
 ) -> tuple[qml.operation.Operator, float]:
     """Convert QUBO matrix to Ising Hamiltonian in Pennylane.
 
-    The conversion follows the mapping:
-    - QUBO variables x_i ∈ {0,1} map to Ising variables s_i ∈ {-1,1} via s_i = 2x_i - 1
-    - This transforms a QUBO problem into an equivalent Ising problem
+    The conversion follows the mapping from QUBO variables x_i ∈ {0,1} to
+    Ising variables σ_i ∈ {-1,1} via the transformation x_i = (1 - σ_i)/2. This
+    transforms a QUBO minimization problem into an equivalent Ising minimization
+    problem.
 
     Args:
         qubo_matrix: The QUBO matrix Q where the objective is to minimize x^T Q x
@@ -56,17 +57,24 @@ def convert_qubo_matrix_to_pennylane_ising(
     is_sparse = sps.issparse(qubo_matrix)
     backend = sps if is_sparse else np
 
+    symmetrized_qubo = (qubo_matrix + qubo_matrix.T) / 2
+
     # Gather non-zero indices in the upper triangle of the matrix
     triu_matrix = backend.triu(
-        qubo_matrix,
+        symmetrized_qubo,
         **(
             {"format": qubo_matrix.format if qubo_matrix.format != "coo" else "csc"}
             if is_sparse
             else {}
         ),
     )
-    rows, cols = triu_matrix.nonzero()
-    values = triu_matrix[rows, cols].A1 if is_sparse else triu_matrix[rows, cols]
+
+    if is_sparse:
+        coo_mat = triu_matrix.tocoo()
+        rows, cols, values = coo_mat.row, coo_mat.col, coo_mat.data
+    else:
+        rows, cols = triu_matrix.nonzero()
+        values = triu_matrix[rows, cols]
 
     n = qubo_matrix.shape[0]
     linear_terms = np.zeros(n)

{qoro_divi-0.3.3.dist-info → qoro_divi-0.3.4.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: qoro-divi
-Version: 0.3.3
+Version: 0.3.4
 Summary: A Python library to automate generating, parallelizing, and executing quantum programs.
 Author: Ahmed Darwish
 Author-email: ahmed@qoroquantum.de

qoro_divi-0.3.4.dist-info/RECORD

@@ -0,0 +1,68 @@
+divi/__init__.py,sha256=SyBWflbDS6qGEtHg-AfzD1TRNgfXoW2H5qTYGJ-W3XQ,167
+divi/backends/__init__.py,sha256=1S3EJH5XXou2s7EnZowhfI4b3u3zLUG05x7etj4W-IM,264
+divi/backends/_circuit_runner.py,sha256=P-8lekQIGwbhHv4ewfMFtKYIjmQHu7nmscwAmxsx72U,594
+divi/backends/_parallel_simulator.py,sha256=jHt6C2-H65cYIMA0zc-gkSt69tNgaM98eXSRZqmI4UI,8979
+divi/backends/_qoro_service.py,sha256=_x5CSkmcP_LFiqRdDax5vBcEJ7XRjtY6ZOfyPuwPn6U,14057
+divi/backends/_qpu_system.py,sha256=teVeG18ukyzMFgbPSr4BLx4MJUHVK382RqZMOy2voFk,374
+divi/circuits/__init__.py,sha256=Wl4BF0_TwG1Ol4oaftCD5lpkgS9us9EW7F4hu6r_eXM,151
+divi/circuits/_core.py,sha256=TsCa7n1Gwd8thxn5JYF2rcKVnHFDXOD_8ZEwG749az4,4022
+divi/circuits/qasm.py,sha256=5z_o4mY_eK24AXToFSugf74gTT_3iQuJddBZ7m5mvFU,7396
+divi/circuits/qem.py,sha256=o6rMPUcxLuCBitBb8-QcxveUiKZVsP3HMamxyVFLi6M,6805
+divi/extern/cirq/__init__.py,sha256=6NjP3TlQn_oNkg8VrKvEIoYQxB5Bx0mLLFOT3SXReTc,371
+divi/extern/cirq/_lexer.py,sha256=x5UArrnN_JEyiq7E02ikq0wdmqZ2vEQ3_FADL1LIhQI,3187
+divi/extern/cirq/_parser.py,sha256=z_bSn4m03-sfRlN8eL99Mo4LnjY-zmR-Xt6UrjzstZc,29279
+divi/extern/cirq/_qasm_export.py,sha256=8C5xLYvIIkQTWWAAYo7ZjwtQjvYXNSflbf5UyUx6YUE,1024
+divi/extern/cirq/_qasm_import.py,sha256=HbehrgfLl3iDdRyWr4o26Bek3ZpN-_dvNVSexl5-aVE,969
+divi/extern/cirq/_validator.py,sha256=GVCeoi3IGUCPcqmg6E7lPtD52h-63_0AH4-MToajL4o,20509
+divi/extern/cirq/exception.py,sha256=w1w2vSubOGMRmyKBFqXejxfeIAzkPZ6V7gSrDX_ap4A,765
+divi/extern/scipy/_cobyla.py,sha256=cnCf5AsOM8JWIMiujuUbWMNOgmUr3ZET9y04hUyumHs,10937
+divi/extern/scipy/pyprima/LICENCE.txt,sha256=mXN5ssG_U6OR0v0yldznW_PJTtKNZIgu3jDRtRjLDdY,1533
+divi/extern/scipy/pyprima/__init__.py,sha256=WHV_bPKPLakKdP2TdecrbtMrZ7KR3qb1E3m5VkCjLSo,8956
+divi/extern/scipy/pyprima/cobyla/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
+divi/extern/scipy/pyprima/cobyla/cobyla.py,sha256=zIHjhLDkzhijMrzypObgYjQQfelUdxp6VOKQd34m_oU,22281
+divi/extern/scipy/pyprima/cobyla/cobylb.py,sha256=DhOW4SnJ8ihLHybC4-1BK2X-5BFZlndEduuagmXQOVY,42091
+divi/extern/scipy/pyprima/cobyla/geometry.py,sha256=YtGsY-lXAKmsuBj_D59H97Z8acDl7fAJGt4QTEigsiU,10789
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