qoro-divi 0.2.0b1__py3-none-any.whl → 0.5.0__py3-none-any.whl

divi/qprog/algorithms/_qaoa.py

@@ -0,0 +1,572 @@
+# SPDX-FileCopyrightText: 2025 Qoro Quantum Ltd <divi@qoroquantum.de>
+#
+# SPDX-License-Identifier: Apache-2.0
+
+import logging
+from enum import Enum
+from typing import Any, Literal, get_args
+from warnings import warn
+
+import dimod
+import matplotlib.pyplot as plt
+import networkx as nx
+import numpy as np
+import pennylane as qml
+import pennylane.qaoa as pqaoa
+import rustworkx as rx
+import scipy.sparse as sps
+import sympy as sp
+
+from divi.circuits import CircuitBundle, MetaCircuit
+from divi.qprog._hamiltonians import (
+    _clean_hamiltonian,
+    convert_qubo_matrix_to_pennylane_ising,
+)
+from divi.qprog.variational_quantum_algorithm import VariationalQuantumAlgorithm
+
+logger = logging.getLogger(__name__)
+
+GraphProblemTypes = nx.Graph | rx.PyGraph
+QUBOProblemTypes = list | np.ndarray | sps.spmatrix | dimod.BinaryQuadraticModel
+
+
+def _extract_loss_constant(
+    problem_metadata: dict, constant_from_hamiltonian: float
+) -> float:
+    """Extract and combine loss constants from problem metadata and hamiltonian.
+
+    Args:
+        problem_metadata: Metadata dictionary that may contain a "constant" key.
+        constant_from_hamiltonian: Constant extracted from the hamiltonian.
+
+    Returns:
+        Combined loss constant.
+    """
+    pre_calculated_constant = 0.0
+    if "constant" in problem_metadata:
+        pre_calculated_constant = problem_metadata.get("constant")
+        try:
+            pre_calculated_constant = pre_calculated_constant.item()
+        except (AttributeError, TypeError):
+            # If .item() doesn't exist or fails, ensure it's a float
+            pre_calculated_constant = float(pre_calculated_constant)
+
+    return pre_calculated_constant + constant_from_hamiltonian
+
+
+def draw_graph_solution_nodes(main_graph: nx.Graph, partition_nodes):
+    """Visualize a graph with solution nodes highlighted.
+
+    Draws the graph with nodes colored to distinguish solution nodes (red) from
+    other nodes (light blue).
+
+    Args:
+        main_graph (nx.Graph): NetworkX graph to visualize.
+        partition_nodes: Collection of node indices that are part of the solution.
+    """
+    # Create a dictionary for node colors
+    node_colors = [
+        "red" if node in partition_nodes else "lightblue" for node in main_graph.nodes()
+    ]
+
+    plt.figure(figsize=(10, 8))
+
+    pos = nx.spring_layout(main_graph)
+
+    nx.draw_networkx_nodes(main_graph, pos, node_color=node_colors, node_size=500)
+    nx.draw_networkx_edges(main_graph, pos)
+    nx.draw_networkx_labels(main_graph, pos, font_size=10, font_weight="bold")
+
+    # Remove axes
+    plt.axis("off")
+
+    # Show the plot
+    plt.tight_layout()
+    plt.show()
+
+
+class GraphProblem(Enum):
+    """Enumeration of supported graph problems for QAOA.
+
+    Each problem type defines:
+    - pl_string: The corresponding PennyLane function name
+    - constrained_initial_state: Recommended initial state for constrained problems
+    - unconstrained_initial_state: Recommended initial state for unconstrained problems
+    """
+
+    MAX_CLIQUE = ("max_clique", "Zeros", "Superposition")
+    MAX_INDEPENDENT_SET = ("max_independent_set", "Zeros", "Superposition")
+    MAX_WEIGHT_CYCLE = ("max_weight_cycle", "Superposition", "Superposition")
+    MAXCUT = ("maxcut", "Superposition", "Superposition")
+    MIN_VERTEX_COVER = ("min_vertex_cover", "Ones", "Superposition")
+
+    # This is an internal problem with no pennylane equivalent
+    EDGE_PARTITIONING = ("", "", "")
+
+    def __init__(
+        self,
+        pl_string: str,
+        constrained_initial_state: str,
+        unconstrained_initial_state: str,
+    ):
+        """Initialize the GraphProblem enum value.
+
+        Args:
+            pl_string (str): The corresponding PennyLane function name.
+            constrained_initial_state (str): Recommended initial state for constrained problems.
+            unconstrained_initial_state (str): Recommended initial state for unconstrained problems.
+        """
+        self.pl_string = pl_string
+
+        # Recommended initial state as per Pennylane's documentation.
+        # Value is duplicated if not applicable to the problem
+        self.constrained_initial_state = constrained_initial_state
+        self.unconstrained_initial_state = unconstrained_initial_state
+
+
+_SUPPORTED_INITIAL_STATES_LITERAL = Literal[
+    "Zeros", "Ones", "Superposition", "Recommended"
+]
+
+
+def _resolve_circuit_layers(
+    initial_state, problem, graph_problem, **kwargs
+) -> tuple[qml.operation.Operator, qml.operation.Operator, dict | None, str]:
+    """Generate the cost and mixer Hamiltonians for a given problem.
+
+    Args:
+        initial_state (str): The initial state specification.
+        problem (GraphProblemTypes | QUBOProblemTypes): The problem to solve (graph or QUBO).
+        graph_problem (GraphProblem | None): The graph problem type (if applicable).
+        **kwargs: Additional keyword arguments.
+
+    Returns:
+        tuple[qml.operation.Operator, qml.operation.Operator, dict | None, str]: (cost_hamiltonian, mixer_hamiltonian, metadata, resolved_initial_state)
+    """
+
+    if isinstance(problem, GraphProblemTypes):
+        is_constrained = kwargs.pop("is_constrained", True)
+
+        if graph_problem == GraphProblem.MAXCUT:
+            params = (problem,)
+        else:
+            params = (problem, is_constrained)
+
+        if initial_state == "Recommended":
+            resolved_initial_state = (
+                graph_problem.constrained_initial_state
+                if is_constrained
+                else graph_problem.constrained_initial_state
+            )
+        else:
+            resolved_initial_state = initial_state
+
+        return *getattr(pqaoa, graph_problem.pl_string)(*params), resolved_initial_state
+    else:
+        # Convert BinaryQuadraticModel to matrix if needed
+        if isinstance(problem, dimod.BinaryQuadraticModel):
+            # Manual conversion from BQM to matrix (replacing deprecated to_numpy_matrix)
+            variables = list(problem.variables)
+            var_to_idx = {v: i for i, v in enumerate(variables)}
+            qubo_matrix = np.diag([problem.linear.get(v, 0) for v in variables])
+            for (u, v), coeff in problem.quadratic.items():
+                i, j = var_to_idx[u], var_to_idx[v]
+                qubo_matrix[i, j] = qubo_matrix[j, i] = coeff
+        else:
+            qubo_matrix = problem
+
+        cost_hamiltonian, constant = convert_qubo_matrix_to_pennylane_ising(qubo_matrix)
+
+        n_qubits = qubo_matrix.shape[0]
+
+        return (
+            cost_hamiltonian,
+            pqaoa.x_mixer(range(n_qubits)),
+            {"constant": constant},
+            "Superposition",
+        )
+
+
+class QAOA(VariationalQuantumAlgorithm):
+    """Quantum Approximate Optimization Algorithm (QAOA) implementation.
+
+    QAOA is a hybrid quantum-classical algorithm designed to solve combinatorial
+    optimization problems. It alternates between applying a cost Hamiltonian
+    (encoding the problem) and a mixer Hamiltonian (enabling exploration).
+
+    The algorithm can solve:
+    - Graph problems (MaxCut, Max Clique, etc.)
+    - QUBO (Quadratic Unconstrained Binary Optimization) problems
+    - BinaryQuadraticModel from dimod
+
+    Attributes:
+        problem (GraphProblemTypes | QUBOProblemTypes): The problem instance to solve.
+        graph_problem (GraphProblem | None): The graph problem type (if applicable).
+        n_layers (int): Number of QAOA layers.
+        n_qubits (int): Number of qubits required.
+        cost_hamiltonian (qml.Hamiltonian): The cost Hamiltonian encoding the problem.
+        mixer_hamiltonian (qml.Hamiltonian): The mixer Hamiltonian for exploration.
+        initial_state (str): The initial quantum state.
+        problem_metadata (dict | None): Additional metadata from problem setup.
+        loss_constant (float): Constant term from the problem.
+        optimizer (Optimizer): Classical optimizer for parameter updates.
+        max_iterations (int): Maximum number of optimization iterations.
+        current_iteration (int): Current optimization iteration.
+        _n_params (int): Number of parameters per layer (always 2 for QAOA).
+        _solution_nodes (list[int] | None): Solution nodes for graph problems.
+        _solution_bitstring (npt.NDArray[np.int32] | None): Solution bitstring for QUBO problems.
+    """
+
+    def __init__(
+        self,
+        problem: GraphProblemTypes | QUBOProblemTypes,
+        *,
+        graph_problem: GraphProblem | None = None,
+        n_layers: int = 1,
+        initial_state: _SUPPORTED_INITIAL_STATES_LITERAL = "Recommended",
+        max_iterations: int = 10,
+        **kwargs,
+    ):
+        """Initialize the QAOA problem.
+
+        Args:
+            problem (GraphProblemTypes | QUBOProblemTypes): The problem to solve, can either be a graph or a QUBO.
+                For graph inputs, the graph problem to solve must be provided
+                through the `graph_problem` variable.
+            graph_problem (GraphProblem | None): The graph problem to solve. Defaults to None.
+            n_layers (int): Number of QAOA layers. Defaults to 1.
+            initial_state (_SUPPORTED_INITIAL_STATES_LITERAL): The initial state of the circuit. Defaults to "Recommended".
+            max_iterations (int): Maximum number of optimization iterations. Defaults to 10.
+            **kwargs: Additional keyword arguments passed to the parent class, including `optimizer`.
+        """
+        super().__init__(**kwargs)
+
+        self.graph_problem = graph_problem
+
+        # Validate and process problem
+        self.problem = self._validate_and_set_problem(problem, graph_problem)
+
+        # Validate initial state
+        if initial_state not in get_args(_SUPPORTED_INITIAL_STATES_LITERAL):
+            raise ValueError(
+                f"Unsupported Initial State. Got {initial_state}. Must be one of: {get_args(_SUPPORTED_INITIAL_STATES_LITERAL)}"
+            )
+
+        # Initialize local state
+        self.n_layers = n_layers
+        self.max_iterations = max_iterations
+        self.current_iteration = 0
+        self._n_params = 2
+
+        self._solution_nodes = []
+        self._solution_bitstring = []
+
+        # Resolve hamiltonians and problem metadata
+        (
+            cost_hamiltonian,
+            self._mixer_hamiltonian,
+            *problem_metadata,
+            self.initial_state,
+        ) = _resolve_circuit_layers(
+            initial_state=initial_state,
+            problem=self.problem,
+            graph_problem=self.graph_problem,
+            **kwargs,
+        )
+        self.problem_metadata = problem_metadata[0] if problem_metadata else {}
+
+        # Extract and combine constants
+        self._cost_hamiltonian, constant_from_hamiltonian = _clean_hamiltonian(
+            cost_hamiltonian
+        )
+        self.loss_constant = _extract_loss_constant(
+            self.problem_metadata, constant_from_hamiltonian
+        )
+
+        # Extract wire labels from the cost Hamiltonian to ensure consistency
+        self._circuit_wires = tuple(self._cost_hamiltonian.wires)
+
+    def _save_subclass_state(self) -> dict[str, Any]:
+        """Save QAOA-specific runtime state."""
+        return {
+            "problem_metadata": self.problem_metadata,
+            "solution_nodes": self._solution_nodes,
+            "solution_bitstring": self._solution_bitstring,
+            "loss_constant": self.loss_constant,
+        }
+
+    def _load_subclass_state(self, state: dict[str, Any]) -> None:
+        """Load QAOA-specific state.
+
+        Raises:
+            KeyError: If any required state key is missing (indicates checkpoint corruption).
+        """
+        required_keys = [
+            "problem_metadata",
+            "solution_nodes",  # Key must exist, but value can be None if final computation hasn't run
+            "solution_bitstring",  # Key must exist, but value can be None if final computation hasn't run
+            "loss_constant",
+        ]
+        missing_keys = [key for key in required_keys if key not in state]
+        if missing_keys:
+            raise KeyError(
+                f"Corrupted checkpoint: missing required state keys: {missing_keys}"
+            )
+
+        self.problem_metadata = state["problem_metadata"]
+        # solution_nodes and solution_bitstring can be None if final computation hasn't run
+        # Convert None to empty list to match initialization behavior
+        self._solution_nodes = (
+            state["solution_nodes"] if state["solution_nodes"] is not None else []
+        )
+        self._solution_bitstring = (
+            state["solution_bitstring"]
+            if state["solution_bitstring"] is not None
+            else []
+        )
+        self.loss_constant = state["loss_constant"]
+
+    def _validate_and_set_problem(
+        self,
+        problem: GraphProblemTypes | QUBOProblemTypes,
+        graph_problem: GraphProblem | None,
+    ) -> GraphProblemTypes | QUBOProblemTypes:
+        """Validate and process the problem input, setting n_qubits and graph_problem.
+
+        Args:
+            problem: The problem to solve (graph or QUBO).
+            graph_problem: The graph problem type (if applicable).
+
+        Returns:
+            The processed problem instance.
+
+        Raises:
+            ValueError: If problem type or graph_problem is invalid.
+        """
+        if isinstance(problem, QUBOProblemTypes):
+            if graph_problem is not None:
+                warn("Ignoring the 'problem' argument as it is not applicable to QUBO.")
+
+            self.graph_problem = None
+            return self._process_qubo_problem(problem)
+        else:
+            return self._process_graph_problem(problem, graph_problem)
+
+    def _process_qubo_problem(self, problem: QUBOProblemTypes) -> QUBOProblemTypes:
+        """Process QUBO problem, converting if necessary and setting n_qubits.
+
+        Args:
+            problem: QUBO problem (BinaryQuadraticModel, list, array, or sparse matrix).
+
+        Returns:
+            Processed QUBO problem.
+
+        Raises:
+            ValueError: If QUBO matrix has invalid shape or BinaryQuadraticModel has non-binary variables.
+        """
+        # Handle BinaryQuadraticModel
+        if isinstance(problem, dimod.BinaryQuadraticModel):
+            if problem.vartype != dimod.Vartype.BINARY:
+                raise ValueError(
+                    f"BinaryQuadraticModel must have vartype='BINARY', got {problem.vartype}"
+                )
+            self.n_qubits = len(problem.variables)
+            return problem
+
+        # Handle list input
+        if isinstance(problem, list):
+            problem = np.array(problem)
+
+        # Validate matrix shape
+        if problem.ndim != 2 or problem.shape[0] != problem.shape[1]:
+            raise ValueError(
+                "Invalid QUBO matrix."
+                f" Got array of shape {problem.shape}."
+                " Must be a square matrix."
+            )
+
+        self.n_qubits = problem.shape[1]
+
+        return problem
+
+    def _process_graph_problem(
+        self,
+        problem: GraphProblemTypes,
+        graph_problem: GraphProblem | None,
+    ) -> GraphProblemTypes:
+        """Process graph problem, validating graph_problem and setting n_qubits.
+
+        Args:
+            problem: Graph problem (NetworkX or RustworkX graph).
+            graph_problem: The graph problem type.
+
+        Returns:
+            The graph problem instance.
+
+        Raises:
+            ValueError: If graph_problem is not a valid GraphProblem enum.
+        """
+        if not isinstance(graph_problem, GraphProblem):
+            raise ValueError(
+                f"Unsupported Problem. Got '{graph_problem}'. Must be one of type divi.qprog.GraphProblem."
+            )
+
+        self.graph_problem = graph_problem
+        self.n_qubits = problem.number_of_nodes()
+        return problem
+
+    @property
+    def cost_hamiltonian(self) -> qml.operation.Operator:
+        """The cost Hamiltonian for the QAOA problem."""
+        return self._cost_hamiltonian
+
+    @property
+    def mixer_hamiltonian(self) -> qml.operation.Operator:
+        """The mixer Hamiltonian for the QAOA problem."""
+        return self._mixer_hamiltonian
+
+    @property
+    def solution(self):
+        """Get the solution found by QAOA optimization.
+
+        Returns:
+            list[int] | npt.NDArray[np.int32]: For graph problems, returns a list of selected node indices.
+                For QUBO problems, returns a list/array of binary values.
+        """
+        return (
+            self._solution_nodes
+            if self.graph_problem is not None
+            else self._solution_bitstring
+        )
+
+    def _create_meta_circuits_dict(self) -> dict[str, MetaCircuit]:
+        """Generate the meta circuits for the QAOA problem.
+
+        Creates both cost and measurement circuits for the QAOA algorithm.
+        The cost circuit is used during optimization, while the measurement
+        circuit is used for final solution extraction.
+
+        Returns:
+            dict[str, MetaCircuit]: Dictionary containing cost_circuit and meas_circuit.
+        """
+
+        betas = sp.symarray("β", self.n_layers)
+        gammas = sp.symarray("γ", self.n_layers)
+
+        sym_params = np.vstack((betas, gammas)).transpose()
+
+        ops = []
+        if self.initial_state == "Ones":
+            for wire in self._circuit_wires:
+                ops.append(qml.PauliX(wires=wire))
+        elif self.initial_state == "Superposition":
+            for wire in self._circuit_wires:
+                ops.append(qml.Hadamard(wires=wire))
+        for layer_params in sym_params:
+            gamma, beta = layer_params
+            ops.append(pqaoa.cost_layer(gamma, self._cost_hamiltonian))
+            ops.append(pqaoa.mixer_layer(beta, self._mixer_hamiltonian))
+
+        return {
+            "cost_circuit": self._meta_circuit_factory(
+                qml.tape.QuantumScript(
+                    ops=ops, measurements=[qml.expval(self._cost_hamiltonian)]
+                ),
+                symbols=sym_params.flatten(),
+            ),
+            "meas_circuit": self._meta_circuit_factory(
+                qml.tape.QuantumScript(ops=ops, measurements=[qml.probs()]),
+                symbols=sym_params.flatten(),
+                grouping_strategy="wires",
+            ),
+        }
+
+    def _generate_circuits(self) -> list[CircuitBundle]:
+        """Generate the circuits for the QAOA problem.
+
+        Generates circuits for each parameter set in the current parameters.
+        The circuit type depends on whether we're computing probabilities
+        (for final solution extraction) or just expectation values (for optimization).
+
+        Returns:
+            list[CircuitBundle]: List of CircuitBundle objects for execution.
+        """
+        circuit_type = (
+            "cost_circuit" if not self._is_compute_probabilities else "meas_circuit"
+        )
+
+        return [
+            self.meta_circuits[circuit_type].initialize_circuit_from_params(
+                params_group, tag_prefix=f"{p}"
+            )
+            for p, params_group in enumerate(self._curr_params)
+        ]
+
+    def _perform_final_computation(self, **kwargs):
+        """Extract the optimal solution from the QAOA optimization process.
+
+        This method performs the following steps:
+        1. Executes measurement circuits with the best parameters (those that achieved the lowest loss).
+        2. Retrieves the bitstring representing the best solution, correcting for endianness.
+        3. Depending on the problem type:
+           - For QUBO problems, stores the solution as a NumPy array of bits.
+           - For graph problems, stores the solution as a list of node indices corresponding to '1's in the bitstring.
+
+        Returns:
+            tuple[int, float]: A tuple containing:
+                - int: The total number of circuits executed.
+                - float: The total runtime of the optimization process.
+        """
+
+        self.reporter.info(message="🏁 Computing Final Solution 🏁", overwrite=True)
+
+        self._run_solution_measurement()
+
+        best_measurement_probs = next(iter(self._best_probs.values()))
+
+        # Endianness is corrected in _post_process_results
+        best_solution_bitstring = max(
+            best_measurement_probs, key=best_measurement_probs.get
+        )
+
+        if isinstance(self.problem, QUBOProblemTypes):
+            self._solution_bitstring[:] = np.fromiter(
+                best_solution_bitstring, dtype=np.int32
+            )
+
+        if isinstance(self.problem, GraphProblemTypes):
+            # Map bitstring positions to actual graph node labels
+            # Bitstring is already endianness-corrected, so positions map directly to circuit_wires
+            self._solution_nodes[:] = [
+                self._circuit_wires[idx]
+                for idx, bit in enumerate(best_solution_bitstring)
+                if bit == "1" and idx < len(self._circuit_wires)
+            ]
+
+        self.reporter.info(message="🏁 Computed Final Solution! 🏁")
+
+        return self._total_circuit_count, self._total_run_time
+
+    def draw_solution(self):
+        """Visualize the solution found by QAOA for graph problems.
+
+        Draws the graph with solution nodes highlighted in red and other nodes
+        in light blue. If the solution hasn't been computed yet, it will be
+        calculated first.
+
+        Raises:
+            RuntimeError: If called on a QUBO problem instead of a graph problem.
+
+        Note:
+            This method only works for graph problems. For QUBO problems, access
+            the solution directly via the `solution` property.
+        """
+        if self.graph_problem is None:
+            raise RuntimeError(
+                "The problem is not a graph problem. Cannot draw solution."
+            )
+
+        if not self._solution_nodes:
+            self._perform_final_computation()
+
+        draw_graph_solution_nodes(self.problem, self._solution_nodes)