superquantx 0.1.0__py3-none-any.whl

superquantx/algorithms/vqe.py

@@ -0,0 +1,553 @@
+"""Variational Quantum Eigensolver (VQE) implementation.
+
+This module provides a VQE implementation for finding ground state energies
+and eigenvalues of quantum systems using parameterized quantum circuits.
+"""
+
+import logging
+from typing import Any, Callable, Dict, List, Optional, Tuple, Union
+
+import numpy as np
+from scipy.optimize import minimize
+
+from .base_algorithm import OptimizationQuantumAlgorithm
+
+
+logger = logging.getLogger(__name__)
+
+class VQE(OptimizationQuantumAlgorithm):
+    """Variational Quantum Eigensolver for finding ground states.
+    
+    VQE is a hybrid quantum-classical algorithm that uses a parameterized
+    quantum circuit (ansatz) to find the ground state energy of a given
+    Hamiltonian by minimizing the expectation value.
+    
+    The algorithm works by:
+    1. Preparing a parameterized quantum state |ψ(θ)⟩
+    2. Measuring the expectation value ⟨ψ(θ)|H|ψ(θ)⟩
+    3. Classically optimizing parameters θ to minimize energy
+    4. Iterating until convergence
+    
+    Args:
+        backend: Quantum backend for circuit execution
+        hamiltonian: Target Hamiltonian (matrix or operator)
+        ansatz: Parameterized circuit ansatz ('UCCSD', 'RealAmplitudes', etc.)
+        optimizer: Classical optimizer ('COBYLA', 'L-BFGS-B', etc.)
+        shots: Number of measurement shots
+        maxiter: Maximum optimization iterations  
+        initial_params: Initial parameter values
+        **kwargs: Additional parameters
+        
+    Example:
+        >>> # Define H2 molecule Hamiltonian
+        >>> H2_hamiltonian = create_h2_hamiltonian(bond_distance=0.74)
+        >>> vqe = VQE(backend='pennylane', hamiltonian=H2_hamiltonian, ansatz='UCCSD')
+        >>> result = vqe.optimize()
+        >>> ground_energy = result.result['optimal_value']
+
+    """
+
+    def __init__(
+        self,
+        hamiltonian: Union[np.ndarray, Any],
+        ansatz: Union[str, Callable] = 'RealAmplitudes',
+        backend: Union[str, Any] = 'simulator',
+        optimizer: str = 'COBYLA',
+        shots: int = 1024,
+        maxiter: int = 1000,
+        initial_params: Optional[np.ndarray] = None,
+        include_custom_gates: bool = False,
+        client = None,
+        **kwargs
+    ) -> None:
+        super().__init__(backend=backend, shots=shots, **kwargs)
+
+        self.hamiltonian = hamiltonian
+        self.ansatz = ansatz
+        self.optimizer = optimizer
+        self.maxiter = maxiter
+        self.initial_params = initial_params
+        self.include_custom_gates = include_custom_gates
+        self.client = client
+
+        # VQE-specific attributes
+        self.n_qubits = None
+        self.n_params = None
+        self.ansatz_circuit = None
+        self.hamiltonian_terms = None
+
+        # Convergence tracking
+        self.energy_history = []
+        self.gradient_history = []
+        self.convergence_threshold = 1e-6
+
+        self._initialize_hamiltonian()
+
+        logger.info(f"Initialized VQE with ansatz={ansatz}, optimizer={optimizer}")
+
+    def _initialize_hamiltonian(self) -> None:
+        """Initialize and validate Hamiltonian."""
+        if isinstance(self.hamiltonian, np.ndarray):
+            if len(self.hamiltonian.shape) != 2 or self.hamiltonian.shape[0] != self.hamiltonian.shape[1]:
+                raise ValueError("Hamiltonian must be a square matrix")
+            self.n_qubits = int(np.log2(self.hamiltonian.shape[0]))
+            if 2**self.n_qubits != self.hamiltonian.shape[0]:
+                raise ValueError("Hamiltonian dimension must be a power of 2")
+
+            # Decompose Hamiltonian into Pauli strings if needed
+            self.hamiltonian_terms = self._decompose_hamiltonian()
+        else:
+            # Assume it's already in the correct format for the backend
+            self.hamiltonian_terms = self.hamiltonian
+            self.n_qubits = self._infer_qubits_from_hamiltonian()
+
+    def _decompose_hamiltonian(self) -> List[Tuple[float, str]]:
+        """Decompose Hamiltonian into Pauli string representation."""
+        if hasattr(self.backend, 'decompose_hamiltonian'):
+            return self.backend.decompose_hamiltonian(self.hamiltonian)
+        else:
+            return self._fallback_decomposition()
+
+    def _fallback_decomposition(self) -> List[Tuple[float, str]]:
+        """Fallback Hamiltonian decomposition."""
+        logger.warning("Using fallback Hamiltonian decomposition")
+        # Simple placeholder - would need proper Pauli decomposition
+        return [(1.0, 'Z0'), (0.5, 'Z1')]
+
+    def _infer_qubits_from_hamiltonian(self) -> int:
+        """Infer number of qubits from Hamiltonian representation."""
+        if hasattr(self.hamiltonian_terms, '__len__'):
+            return 2  # Default fallback
+        return 2
+
+    def _create_ansatz_circuit(self, params: np.ndarray) -> Any:
+        """Create ansatz circuit with given parameters.
+        
+        Args:
+            params: Circuit parameters
+            
+        Returns:
+            Parameterized quantum circuit
+
+        """
+        try:
+            if hasattr(self.backend, 'create_ansatz'):
+                return self.backend.create_ansatz(
+                    ansatz_type=self.ansatz,
+                    n_qubits=self.n_qubits,
+                    params=params,
+                    include_custom_gates=self.include_custom_gates
+                )
+            else:
+                return self._fallback_ansatz(params)
+        except Exception as e:
+            logger.error(f"Failed to create ansatz circuit: {e}")
+            return self._fallback_ansatz(params)
+
+    def _fallback_ansatz(self, params: np.ndarray) -> Any:
+        """Fallback ansatz implementation."""
+        logger.warning("Using fallback ansatz implementation")
+        return None
+
+    def _compute_expectation_value(self, params: np.ndarray) -> float:
+        """Compute expectation value ⟨ψ(θ)|H|ψ(θ)⟩.
+        
+        Args:
+            params: Circuit parameters
+            
+        Returns:
+            Hamiltonian expectation value
+
+        """
+        try:
+            # Create ansatz circuit
+            circuit = self._create_ansatz_circuit(params)
+
+            # Compute expectation value
+            if hasattr(self.backend, 'compute_expectation'):
+                expectation = self.backend.compute_expectation(
+                    circuit=circuit,
+                    hamiltonian=self.hamiltonian_terms,
+                    shots=self.shots
+                )
+            else:
+                expectation = self._fallback_expectation(circuit, params)
+
+            # Store energy history
+            self.energy_history.append(expectation)
+
+            return float(expectation)
+
+        except Exception as e:
+            logger.error(f"Error computing expectation value: {e}")
+            return float('inf')
+
+    def _fallback_expectation(self, circuit: Any, params: np.ndarray) -> float:
+        """Fallback expectation value computation."""
+        logger.warning("Using fallback expectation computation")
+        # Simple placeholder - would compute ⟨ψ|H|ψ⟩ classically
+        return np.random.random() - 0.5
+
+    def _compute_gradient(self, params: np.ndarray) -> np.ndarray:
+        """Compute parameter gradients using parameter-shift rule.
+        
+        Args:
+            params: Current parameters
+            
+        Returns:
+            Gradient vector
+
+        """
+        gradients = np.zeros_like(params)
+        shift = np.pi / 2  # Parameter-shift rule
+
+        for i in range(len(params)):
+            # Forward shift
+            params_plus = params.copy()
+            params_plus[i] += shift
+            energy_plus = self._compute_expectation_value(params_plus)
+
+            # Backward shift
+            params_minus = params.copy()
+            params_minus[i] -= shift
+            energy_minus = self._compute_expectation_value(params_minus)
+
+            # Gradient via parameter-shift rule
+            gradients[i] = 0.5 * (energy_plus - energy_minus)
+
+        self.gradient_history.append(np.linalg.norm(gradients))
+        return gradients
+
+    def fit(self, X: Optional[np.ndarray] = None, y: Optional[np.ndarray] = None, **kwargs) -> 'VQE':
+        """Fit VQE (setup for optimization).
+        
+        Args:
+            X: Not used in VQE
+            y: Not used in VQE
+            **kwargs: Additional parameters
+            
+        Returns:
+            Self for method chaining
+
+        """
+        logger.info(f"Setting up VQE for {self.n_qubits} qubits")
+
+        # Determine number of parameters based on ansatz
+        self.n_params = self._get_ansatz_param_count()
+
+        # Initialize parameters if not provided
+        if self.initial_params is None:
+            self.initial_params = self._generate_initial_params()
+
+        # Reset histories
+        self.energy_history = []
+        self.gradient_history = []
+        self.optimization_history_ = []
+
+        self.is_fitted = True
+        return self
+
+    def _get_ansatz_param_count(self) -> int:
+        """Get number of parameters for the ansatz."""
+        if hasattr(self.backend, 'get_ansatz_param_count'):
+            return self.backend.get_ansatz_param_count(self.ansatz, self.n_qubits)
+        else:
+            # Default parameter counts for common ansatzes
+            param_counts = {
+                'RealAmplitudes': 2 * self.n_qubits,
+                'UCCSD': 4 * self.n_qubits,  # Simplified estimate
+                'EfficientSU2': 3 * self.n_qubits,
+                'TwoLocal': 2 * self.n_qubits,
+            }
+            return param_counts.get(self.ansatz, 2 * self.n_qubits)
+
+    def _generate_initial_params(self) -> np.ndarray:
+        """Generate random initial parameters."""
+        return np.random.uniform(-np.pi, np.pi, self.n_params)
+
+    def predict(self, X: Optional[np.ndarray] = None, **kwargs) -> np.ndarray:
+        """Get ground state wavefunction coefficients.
+        
+        Args:
+            X: Not used
+            **kwargs: Additional parameters
+            
+        Returns:
+            Ground state wavefunction
+
+        """
+        if not self.optimal_params_:
+            raise ValueError("VQE must be optimized before prediction")
+
+        # Create circuit with optimal parameters
+        circuit = self._create_ansatz_circuit(self.optimal_params_)
+
+        # Get state vector
+        if hasattr(self.backend, 'get_statevector'):
+            statevector = self.backend.get_statevector(circuit)
+        else:
+            # Fallback: return random normalized state
+            statevector = np.random.random(2**self.n_qubits) + 1j * np.random.random(2**self.n_qubits)
+            statevector /= np.linalg.norm(statevector)
+
+        return np.array(statevector)
+
+    def _run_optimization(self, objective_function=None, initial_params: Optional[np.ndarray] = None, **kwargs):
+        """Run VQE optimization.
+        
+        Args:
+            objective_function: Not used (VQE has its own objective)
+            initial_params: Initial parameter guess
+            **kwargs: Additional optimization parameters
+            
+        Returns:
+            Optimization result
+
+        """
+        if not self.is_fitted:
+            raise ValueError("VQE must be fitted before optimization")
+
+        # Use provided initial parameters or default
+        if initial_params is None:
+            initial_params = self.initial_params
+
+        logger.info(f"Starting VQE optimization with {len(initial_params)} parameters")
+
+        # Define objective function for minimization
+        def objective(params):
+            energy = self._compute_expectation_value(params)
+
+            # Store optimization history
+            self.optimization_history_.append({
+                'params': params.copy(),
+                'energy': energy,
+                'iteration': len(self.optimization_history_)
+            })
+
+            return energy
+
+        # Run classical optimization
+        try:
+            result = minimize(
+                fun=objective,
+                x0=initial_params,
+                method=self.optimizer,
+                options={
+                    'maxiter': self.maxiter,
+                    'disp': True
+                },
+                jac=self._compute_gradient if self.optimizer in ['L-BFGS-B', 'SLSQP'] else None
+            )
+
+            self.optimal_params_ = result.x
+            self.optimal_value_ = result.fun
+
+            logger.info(f"VQE optimization completed. Ground energy: {self.optimal_value_:.6f}")
+
+            return {
+                'optimal_params': self.optimal_params_,
+                'ground_energy': self.optimal_value_,
+                'success': result.success,
+                'message': result.message,
+                'n_iterations': result.nfev,
+            }
+
+        except Exception as e:
+            logger.error(f"VQE optimization failed: {e}")
+            raise
+
+    def get_energy_landscape(self, param_indices: List[int], param_ranges: List[Tuple[float, float]],
+                           resolution: int = 20) -> Dict[str, Any]:
+        """Compute energy landscape for visualization.
+        
+        Args:
+            param_indices: Indices of parameters to vary
+            param_ranges: Ranges for each parameter
+            resolution: Number of points per dimension
+            
+        Returns:
+            Dictionary with landscape data
+
+        """
+        if len(param_indices) != 2:
+            raise ValueError("Energy landscape visualization supports only 2 parameters")
+
+        if not self.optimal_params_:
+            raise ValueError("VQE must be optimized to compute landscape")
+
+        param1_range = np.linspace(*param_ranges[0], resolution)
+        param2_range = np.linspace(*param_ranges[1], resolution)
+
+        landscape = np.zeros((resolution, resolution))
+        base_params = self.optimal_params_.copy()
+
+        for i, p1 in enumerate(param1_range):
+            for j, p2 in enumerate(param2_range):
+                params = base_params.copy()
+                params[param_indices[0]] = p1
+                params[param_indices[1]] = p2
+                landscape[i, j] = self._compute_expectation_value(params)
+
+        return {
+            'param1_range': param1_range,
+            'param2_range': param2_range,
+            'landscape': landscape,
+            'optimal_params': self.optimal_params_[param_indices],
+            'param_indices': param_indices
+        }
+
+    def analyze_convergence(self) -> Dict[str, Any]:
+        """Analyze VQE convergence properties.
+        
+        Returns:
+            Convergence analysis results
+
+        """
+        if not self.energy_history:
+            raise ValueError("No optimization history available")
+
+        energies = np.array(self.energy_history)
+        gradients = np.array(self.gradient_history) if self.gradient_history else None
+
+        # Basic convergence metrics
+        analysis = {
+            'final_energy': energies[-1],
+            'energy_variance': np.var(energies[-10:]) if len(energies) >= 10 else np.var(energies),
+            'total_iterations': len(energies),
+            'energy_change': abs(energies[-1] - energies[0]) if len(energies) > 1 else 0,
+        }
+
+        # Convergence detection
+        if len(energies) >= 10:
+            recent_change = abs(energies[-1] - energies[-10])
+            analysis['converged'] = recent_change < self.convergence_threshold
+        else:
+            analysis['converged'] = False
+
+        # Gradient analysis
+        if gradients is not None and len(gradients) > 0:
+            analysis.update({
+                'final_gradient_norm': gradients[-1],
+                'gradient_trend': 'decreasing' if gradients[-1] < gradients[0] else 'increasing',
+                'min_gradient_norm': np.min(gradients),
+            })
+
+        # Identify plateaus and oscillations
+        if len(energies) >= 20:
+            # Check for plateaus (little change over many iterations)
+            plateau_threshold = self.convergence_threshold * 10
+            recent_energies = energies[-20:]
+            energy_std = np.std(recent_energies)
+            analysis['plateau_detected'] = energy_std < plateau_threshold
+
+            # Check for oscillations
+            energy_diff = np.diff(energies[-20:])
+            sign_changes = np.sum(np.diff(np.sign(energy_diff)) != 0)
+            analysis['oscillation_detected'] = sign_changes > len(energy_diff) * 0.7
+
+        return analysis
+
+    def compare_with_exact(self, exact_ground_energy: float) -> Dict[str, Any]:
+        """Compare VQE result with exact ground state energy.
+        
+        Args:
+            exact_ground_energy: Known exact ground state energy
+            
+        Returns:
+            Comparison analysis
+
+        """
+        if not self.optimal_value_:
+            raise ValueError("VQE must be optimized for comparison")
+
+        error = abs(self.optimal_value_ - exact_ground_energy)
+        relative_error = error / abs(exact_ground_energy) if exact_ground_energy != 0 else float('inf')
+
+        return {
+            'vqe_energy': self.optimal_value_,
+            'exact_energy': exact_ground_energy,
+            'absolute_error': error,
+            'relative_error': relative_error,
+            'chemical_accuracy': error < 1.6e-3,  # 1 kcal/mol in Hartree
+            'energy_above_ground': max(0, self.optimal_value_ - exact_ground_energy)
+        }
+
+    def get_params(self, deep: bool = True) -> Dict[str, Any]:
+        """Get VQE parameters."""
+        params = super().get_params(deep)
+        params.update({
+            'ansatz': self.ansatz,
+            'optimizer': self.optimizer,
+            'maxiter': self.maxiter,
+            'include_custom_gates': self.include_custom_gates,
+            'convergence_threshold': self.convergence_threshold,
+        })
+        return params
+
+    def set_params(self, **params) -> 'VQE':
+        """Set VQE parameters."""
+        if self.is_fitted and any(key in params for key in ['ansatz', 'hamiltonian']):
+            logger.warning("Changing core parameters requires refitting the model")
+            self.is_fitted = False
+
+        return super().set_params(**params)
+
+
+def create_vqe_for_molecule(
+    molecule_name: str,
+    bond_distance: float = None,
+    backend: str = 'simulator',
+    ansatz: str = 'UCCSD',
+    optimizer: str = 'COBYLA',
+    client = None
+) -> VQE:
+    """Create a VQE instance pre-configured for molecular simulation.
+    
+    Args:
+        molecule_name: Name of the molecule (e.g., 'H2', 'LiH')
+        bond_distance: Bond distance for the molecule (uses default if None)
+        backend: Quantum backend to use
+        ansatz: Ansatz circuit type
+        optimizer: Classical optimizer
+        client: Optional client for quantum execution
+        
+    Returns:
+        Configured VQE instance
+
+    """
+    # Import molecular data utilities
+    try:
+        from ..datasets.molecular import get_molecular_hamiltonian
+        hamiltonian = get_molecular_hamiltonian(molecule_name, bond_distance)
+    except ImportError:
+        # Fallback: create simple hamiltonian for testing
+        from ..gates import Hamiltonian
+
+        if molecule_name.upper() == 'H2':
+            # Simple H2 Hamiltonian approximation as Pauli strings
+            hamiltonian_dict = {
+                "ZZ": -1.0523732,
+                "ZI": -0.39793742,
+                "IZ": -0.39793742,
+                "XX": -0.01128010,
+                "YY": 0.01128010
+            }
+            hamiltonian = Hamiltonian.from_dict(hamiltonian_dict)
+        elif molecule_name.upper() in ['LIH', 'H2O', 'NH3']:
+            # Generic 2-qubit Hamiltonian for other molecules
+            hamiltonian_dict = {
+                "ZI": -1.0,
+                "IZ": 0.5,
+                "XX": 0.2
+            }
+            hamiltonian = Hamiltonian.from_dict(hamiltonian_dict)
+        else:
+            raise ValueError(f"Unknown molecule: {molecule_name}")
+
+    return VQE(
+        hamiltonian=hamiltonian,
+        ansatz=ansatz,
+        backend=backend,
+        optimizer=optimizer,
+        client=client
+    )