MultiOptPy 1.20.5__py3-none-any.whl → 1.20.7__py3-none-any.whl

multioptpy/Optimizer/rsprfo.py

@@ -8,53 +8,132 @@ from multioptpy.Utils.calc_tools import Calculationtools
 
 
 class EnhancedRSPRFO:
+    """
+    Enhanced Rational Step P-RFO (Rational Function Optimization) for transition state searches
+    with dynamic trust radius adjustment based on trust region methodology.
+    
+    Key Improvements:
+    - Improved Levenberg-Marquardt-style alpha solver with backtracking
+    - Enhanced trust region adjustment with asymmetric expansion/contraction
+    - Robust Hessian update with curvature condition checks
+    - Improved mode following with overlap matrix tracking
+    - Step rejection mechanism for poor quality steps
+    - Hessian eigenvalue shifting for proper TS curvature
+    - Comprehensive step quality metrics and diagnostics
+    - Gradient-based step scaling for near-convergence behavior
+    
+    References:
+    [1] Banerjee et al., Phys. Chem., 89, 52-57 (1985)
+    [2] Heyden et al., J. Chem. Phys., 123, 224101 (2005)
+    [3] Baker, J. Comput. Chem., 7, 385-395 (1986)
+    [4] Besalú and Bofill, Theor. Chem. Acc., 100, 265-274 (1998)
+    [5] Jensen and Jørgensen, J. Chem. Phys., 80, 1204 (1984) [Eigenvector following]
+    [6] Yuan, SIAM J. Optim. 11, 325-357 (2000) [Trust region methods]
+    [7] Nocedal and Wright, Numerical Optimization, 2nd ed. (2006) [Trust region]
+    
+    This code is made based on:
+    1. https://github.com/eljost/pysisyphus/blob/master/pysisyphus/tsoptimizers/RSPRFOptimizer.py
+    """
+    
     def __init__(self, **config):
         """
-        Enhanced Rational Step P-RFO (Rational Function Optimization) for transition state searches
-        with dynamic trust radius adjustment based on trust region methodology
-        
-        References:
-        [1] Banerjee et al., Phys. Chem., 89, 52-57 (1985)
-        [2] Heyden et al., J. Chem. Phys., 123, 224101 (2005)
-        [3] Baker, J. Comput. Chem., 7, 385-395 (1986)
-        [4] Besalú and Bofill, Theor. Chem. Acc., 100, 265-274 (1998)
-        [5] Jensen and Jørgensen, J. Chem. Phys., 80, 1204 (1984) [Eigenvector following]
-        [6] Yuan, SIAM J. Optim. 11, 325-357 (2000) [Trust region methods]
-        
-        This code is made based on the below codes.
-        1, https://github.com/eljost/pysisyphus/blob/master/pysisyphus/tsoptimizers/RSPRFOptimizer.py
-
-        
+        Initialize the Enhanced RS-PRFO optimizer.
+        
+        Parameters (via config dict):
+        -----------------------------
+        alpha0 : float
+            Initial alpha parameter for RS-PRFO (default: 1.0)
+        max_micro_cycles : int
+            Maximum number of micro-iterations for alpha adjustment (default: 50)
+        saddle_order : int
+            Number of negative eigenvalues at the saddle point (default: 1)
+        method : str
+            Hessian update method (default: "auto")
+        display_flag : bool
+            Enable/disable logging output (default: True)
+        debug : bool
+            Enable detailed debug output (default: False)
+        trust_radius : float
+            Initial trust radius (default: 0.1 for TS, 0.5 for min)
+        trust_radius_max : float
+            Maximum allowed trust radius (default: same as initial)
+        trust_radius_min : float
+            Minimum allowed trust radius (default: 0.01)
+        adapt_trust_radius : bool
+            Enable dynamic trust radius adjustment (default: True)
+        mode_following : bool
+            Enable mode following for consistent TS mode tracking (default: True)
+        eigvec_following : bool
+            Enable eigenvector following for mode mixing (default: True)
+        overlap_threshold : float
+            Minimum overlap for mode identification (default: 0.5)
+        step_rejection : bool
+            Enable step rejection for very poor steps (default: True)
+        rejection_threshold : float
+            Reduction ratio threshold below which steps are rejected (default: -0.5)
+        hessian_shift_enabled : bool
+            Enable Hessian eigenvalue shifting (default: True)
+        min_positive_eigval : float
+            Minimum positive eigenvalue after shifting (default: 0.005)
+        gradient_scaling_enabled : bool
+            Enable gradient-based step scaling near convergence (default: True)
+        gradient_scaling_threshold : float
+            Gradient norm threshold below which scaling is applied (default: 0.001)
         """
         # Standard RSPRFO parameters
         self.alpha0 = config.get("alpha0", 1.0)
-        self.max_micro_cycles = config.get("max_micro_cycles", 20)  # Increased from 1 to 20
+        self.max_micro_cycles = config.get("max_micro_cycles", 50)
         self.saddle_order = config.get("saddle_order", 1)
         self.hessian_update_method = config.get("method", "auto")
         self.display_flag = config.get("display_flag", True)
         self.debug = config.get("debug", False)
         
         # Alpha constraints to prevent numerical instability
-        self.alpha_max = config.get("alpha_max", 1e6)
-        self.alpha_step_max = config.get("alpha_step_max", 10.0)
+        self.alpha_max = config.get("alpha_max", 1e8)
+        self.alpha_min = config.get("alpha_min", 1e-8)
+        self.alpha_step_max = config.get("alpha_step_max", 100.0)
+        
+        # Micro-cycle convergence criteria
+        self.micro_cycle_rtol = config.get("micro_cycle_rtol", 1e-3)
+        self.micro_cycle_atol = config.get("micro_cycle_atol", 1e-6)
         
         # Trust region parameters
         if self.saddle_order == 0:
             self.trust_radius_initial = config.get("trust_radius", 0.5)
-            self.trust_radius_max = config.get("trust_radius_max", 0.5)  # Upper bound (delta_hat)
+            self.trust_radius_max = config.get("trust_radius_max", 0.5)
         else:
             self.trust_radius_initial = config.get("trust_radius", 0.1)
-            self.trust_radius_max = config.get("trust_radius_max", 0.1)  # Upper bound for TS search
+            self.trust_radius_max = config.get("trust_radius_max", 0.3)
             
-        self.trust_radius = self.trust_radius_initial  # Current trust radius (delta_tr)
-        self.trust_radius_min = config.get("trust_radius_min", 0.01)  # Lower bound (delta_min)
-        
-        # Trust region acceptance thresholds
-        self.accept_poor_threshold = config.get("accept_poor_threshold", 0.25)  # Threshold for poor steps
-        self.accept_good_threshold = config.get("accept_good_threshold", 0.75)  # Threshold for very good steps
-        self.shrink_factor = config.get("shrink_factor", 0.50)  # Factor to shrink trust radius
-        self.expand_factor = config.get("expand_factor", 2.00)   # Factor to expand trust radius
-        self.rtol_boundary = config.get("rtol_boundary", 0.10)   # Relative tolerance for boundary detection
+        self.trust_radius = self.trust_radius_initial
+        self.trust_radius_min = config.get("trust_radius_min", 0.01)
+        
+        # Trust region acceptance thresholds (based on Nocedal & Wright)
+        self.eta_1 = config.get("eta_1", 0.1)
+        self.eta_2 = config.get("eta_2", 0.25)
+        self.eta_3 = config.get("eta_3", 0.75)
+        self.gamma_1 = config.get("gamma_1", 0.25)
+        self.gamma_2 = config.get("gamma_2", 2.0)
+        
+        # Step rejection settings
+        self.step_rejection_enabled = config.get("step_rejection", True)
+        self.rejection_threshold = config.get("rejection_threshold", -0.5)
+        self.max_consecutive_rejections = config.get("max_consecutive_rejections", 3)
+        self.consecutive_rejections = 0
+        
+        # Hessian eigenvalue shifting - IMPROVED: smaller minimum to avoid over-shifting
+        self.hessian_shift_enabled = config.get("hessian_shift_enabled", True)
+        self.min_positive_eigval = config.get("min_positive_eigval", 0.001)  
+        self.min_negative_eigval = config.get("min_negative_eigval", -0.001) 
+        
+        # NEW: Gradient-based step scaling for near-convergence
+        self.gradient_scaling_enabled = config.get("gradient_scaling_enabled", True)
+        self.gradient_scaling_threshold = config.get("gradient_scaling_threshold", 0.001)
+        self.min_step_scale = config.get("min_step_scale", 0.1)  # Minimum scaling factor
+        
+        # NEW: Adaptive trust radius based on gradient magnitude
+        self.adaptive_trust_enabled = config.get("adaptive_trust_enabled", True)
+        self.gradient_trust_coupling = config.get("gradient_trust_coupling", 0.5)
         
         # Whether to use trust radius adaptation
         self.adapt_trust_radius = config.get("adapt_trust_radius", True)
@@ -67,6 +146,7 @@ class EnhancedRSPRFO:
         # Hessian-related variables
         self.hessian = None
         self.bias_hessian = None
+        self.shifted_hessian = None
         
         # Optimization tracking variables
         self.prev_eigvec_max = None
@@ -75,15 +155,22 @@ class EnhancedRSPRFO:
         self.actual_energy_changes = []
         self.reduction_ratios = []
         self.trust_radius_history = []
+        self.step_quality_history = []
         self.prev_geometry = None
         self.prev_gradient = None
         self.prev_energy = None
         self.prev_move_vector = None
         
+        # Step rejection tracking
+        self.rejected_step_geometry = None
+        self.rejected_step_gradient = None
+        
         # Mode Following specific parameters
         self.mode_following_enabled = config.get("mode_following", True)
-        self.eigvec_history = []  # History of eigenvectors for consistent tracking
-        self.ts_mode_idx = None   # Current index of transition state direction
+        self.eigvec_history = []
+        self.eigval_history = []
+        self.ts_mode_idx = None
+        self.ts_mode_eigvec = None
         
         # Eigenvector Following settings
         self.eigvec_following = config.get("eigvec_following", True)
@@ -104,7 +191,7 @@ class EnhancedRSPRFO:
                 f"bounds=[{self.trust_radius_min:.6f}, {self.trust_radius_max:.6f}]")
 
     def _build_hessian_updater_list(self):
-        """Builds the prioritized dispatch list for Hessian updaters (from RSIRFO)."""
+        """Builds the prioritized dispatch list for Hessian updaters."""
         self.default_update_method = (
             "auto (default)",
             lambda h, d, g: self.hessian_updater.flowchart_hessian_update(h, d, g, "auto")
@@ -136,714 +223,900 @@ class EnhancedRSPRFO:
             ("psb", "psb", self.hessian_updater.PSB_hessian_update),
             ("msp", "msp", self.hessian_updater.MSP_hessian_update),
         ]
-
-    def compute_reduction_ratio(self, gradient, hessian, step, actual_reduction):
+    
+    def _project_grad_tr_rot(self, gradient, geometry):
         """
-        Compute ratio between actual and predicted reduction in energy
+        Project out translation and rotation components from the gradient.
+        Uses QR decomposition for orthonormalization.
         
         Parameters:
-        gradient: numpy.ndarray - Current gradient
-        hessian: numpy.ndarray - Current approximate Hessian
-        step: numpy.ndarray - Step vector
-        actual_reduction: float - Actual energy reduction (previous_energy - current_energy)
+        gradient : numpy.ndarray
+            Gradient vector to project
+        geometry : numpy.ndarray
+            Current geometry coordinates
+            
+        Returns:
+        numpy.ndarray
+            Projected gradient with TR/ROT components removed
+        """
+        coords = geometry.reshape(-1, 3)
+        n_atoms = coords.shape[0]
+        
+        if n_atoms < 3:
+            return gradient
+        
+        center = np.mean(coords, axis=0)
+        coords_centered = coords - center
+        
+        basis = []
+        
+        # Translation (x, y, z)
+        basis.append(np.tile([1, 0, 0], n_atoms))
+        basis.append(np.tile([0, 1, 0], n_atoms))
+        basis.append(np.tile([0, 0, 1], n_atoms))
+        
+        # Rotation (Rx, Ry, Rz via cross product)
+        rx = np.zeros_like(coords)
+        rx[:, 1] = -coords_centered[:, 2]
+        rx[:, 2] = coords_centered[:, 1]
+        basis.append(rx.flatten())
+        
+        ry = np.zeros_like(coords)
+        ry[:, 0] = coords_centered[:, 2]
+        ry[:, 2] = -coords_centered[:, 0]
+        basis.append(ry.flatten())
+        
+        rz = np.zeros_like(coords)
+        rz[:, 0] = -coords_centered[:, 1]
+        rz[:, 1] = coords_centered[:, 0]
+        basis.append(rz.flatten())
         
+        A = np.array(basis).T
+        Q, R = np.linalg.qr(A, mode='reduced')
+        
+        diag_R = np.abs(np.diag(R))
+        valid_cols = diag_R > 1e-10
+        Q = Q[:, valid_cols]
+        
+        overlaps = np.dot(Q.T, gradient)
+        tr_rot_part = np.dot(Q, overlaps)
+        projected_gradient = gradient - tr_rot_part
+        
+        return projected_gradient
+    
+    def _shift_hessian_eigenvalues(self, hessian, eigvals, eigvecs):
+        """
+        Shift Hessian eigenvalues to ensure proper curvature for TS search.
+        
+        IMPROVED: More conservative shifting to avoid over-constraining
+        small eigenvalues that correspond to soft modes.
+        
+        For saddle_order > 0:
+        - First `saddle_order` eigenvalues should be negative
+        - Remaining eigenvalues should be positive (but allow small values)
+        
+        For saddle_order == 0 (minimization):
+        - All eigenvalues should be positive
+        
+        Parameters:
+        hessian : numpy.ndarray
+            Original Hessian matrix
+        eigvals : numpy.ndarray
+            Eigenvalues of the Hessian
+        eigvecs : numpy.ndarray
+            Eigenvectors of the Hessian
+            
         Returns:
-        float: Ratio of actual to predicted reduction
+        tuple
+            (shifted_hessian, shifted_eigvals, shift_applied)
+        """
+        if not self.hessian_shift_enabled:
+            return hessian, eigvals, False
+        
+        n = len(eigvals)
+        shifted_eigvals = eigvals.copy()
+        shift_applied = False
+        
+        if self.saddle_order == 0:
+            # Minimization: all eigenvalues should be positive
+            min_eigval = np.min(eigvals)
+            if min_eigval < self.min_positive_eigval:
+                shift = self.min_positive_eigval - min_eigval
+                shifted_eigvals = eigvals + shift
+                shift_applied = True
+                self.log(f"Applied eigenvalue shift of {shift:.6f} for minimization")
+        else:
+            # TS search: need exactly saddle_order negative eigenvalues
+            sorted_indices = np.argsort(eigvals)
+            
+            # Ensure first saddle_order eigenvalues are sufficiently negative
+            for i in range(self.saddle_order):
+                idx = sorted_indices[i]
+                if eigvals[idx] > self.min_negative_eigval:
+                    shifted_eigvals[idx] = self.min_negative_eigval
+                    shift_applied = True
+            
+            # IMPROVED: Only shift eigenvalues that are very close to zero or negative
+            # when they should be positive. Don't shift already positive eigenvalues
+            # to a higher minimum unless they are problematically small.
+            for i in range(self.saddle_order, n):
+                idx = sorted_indices[i]
+                # Only shift if eigenvalue is negative or very close to zero
+                if eigvals[idx] < 1e-6:  # Much smaller threshold
+                    shifted_eigvals[idx] = self.min_positive_eigval
+                    shift_applied = True
+        
+        if shift_applied:
+            shifted_hessian = eigvecs @ np.diag(shifted_eigvals) @ eigvecs.T
+            shifted_hessian = 0.5 * (shifted_hessian + shifted_hessian.T)
+            self.log(f"Hessian eigenvalues shifted for proper curvature")
+            return shifted_hessian, shifted_eigvals, True
+        
+        return hessian, eigvals, False
+    
+    def _compute_gradient_based_scale(self, gradient_norm, step_norm):
+        """
+        Compute a scaling factor based on gradient magnitude to prevent
+        overshooting near convergence.
+        
+        When the gradient is small but the step is large, this indicates
+        the Hessian may have small eigenvalues causing large steps.
+        
+        Parameters:
+        gradient_norm : float
+            Norm of the current gradient
+        step_norm : float
+            Norm of the proposed step
+            
+        Returns:
+        float
+            Scaling factor (0 < scale <= 1)
+        """
+        if not self.gradient_scaling_enabled:
+            return 1.0
+        
+        if gradient_norm < 1e-10 or step_norm < 1e-10:
+            return 1.0
+        
+        # Expected step norm based on gradient and typical curvature
+        # For a Newton step: s = -H^{-1}g, so |s| ~ |g| / |lambda_min|
+        # If |s| >> |g| / typical_curvature, we should scale down
+        
+        # Use a simple heuristic: if step_norm / gradient_norm > threshold,
+        # scale the step proportionally
+        ratio = step_norm / gradient_norm
+        
+        # Typical ratio for well-conditioned systems is O(1) to O(10)
+        # If ratio is very large (> 100), the Hessian likely has very small eigenvalues
+        max_ratio = 50.0  # Maximum allowed ratio
+        
+        if ratio > max_ratio:
+            scale = max_ratio / ratio
+            scale = max(scale, self.min_step_scale)  # Don't scale below minimum
+            self.log(f"Gradient-based scaling: ratio={ratio:.2f}, scale={scale:.4f}")
+            return scale
+        
+        return 1.0
+    
+    def _compute_adaptive_trust_radius(self, gradient_norm):
+        """
+        Compute an adaptive trust radius based on gradient magnitude.
+        
+        Near convergence (small gradient), the trust radius should be
+        proportional to the gradient to prevent overshooting.
+        
+        Parameters:
+        gradient_norm : float
+            Norm of the current gradient
+            
+        Returns:
+        float
+            Suggested trust radius
+        """
+        if not self.adaptive_trust_enabled:
+            return self.trust_radius
+        
+        if gradient_norm < self.gradient_scaling_threshold:
+            # Near convergence: scale trust radius with gradient
+            # Use a linear relationship with a minimum floor
+            adaptive_radius = self.gradient_trust_coupling * gradient_norm / self.gradient_scaling_threshold * self.trust_radius_max
+            adaptive_radius = max(adaptive_radius, self.trust_radius_min)
+            adaptive_radius = min(adaptive_radius, self.trust_radius)
+            
+            if adaptive_radius < self.trust_radius * 0.9:  # Only log if significant change
+                self.log(f"Adaptive trust radius: {self.trust_radius:.6f} -> {adaptive_radius:.6f} "
+                        f"(gradient_norm={gradient_norm:.6e})")
+            
+            return adaptive_radius
+        
+        return self.trust_radius
+        
+    def compute_reduction_ratio(self, gradient, hessian, step, actual_reduction):
+        """
+        Compute ratio between actual and predicted reduction in energy.
+        
+        Parameters:
+        gradient : numpy.ndarray
+            Current gradient
+        hessian : numpy.ndarray
+            Current approximate Hessian
+        step : numpy.ndarray
+            Step vector
+        actual_reduction : float
+            Actual energy reduction (previous_energy - current_energy)
+            
+        Returns:
+        float
+            Ratio of actual to predicted reduction
         """
-        # Calculate predicted reduction from quadratic model
         g_flat = gradient.flatten()
         step_flat = step.flatten()
         
-        # Linear term of the model: g^T * p
         linear_term = np.dot(g_flat, step_flat)
-        
-        # Quadratic term of the model: 0.5 * p^T * H * p
         quadratic_term = 0.5 * np.dot(step_flat, np.dot(hessian, step_flat))
-        
-        # Predicted reduction: -g^T * p - 0.5 * p^T * H * p
-        # Negative sign because we're predicting the reduction (energy decrease)
         predicted_reduction = -(linear_term + quadratic_term)
         
-        # Avoid division by zero or very small numbers
-        if abs(predicted_reduction) < 1e-10:
+        if abs(predicted_reduction) < 1e-14:
             self.log("Warning: Predicted reduction is near zero")
-            return 0.0
+            return 1.0 if abs(actual_reduction) < 1e-14 else 0.0
             
-        # Calculate ratio
         ratio = actual_reduction / predicted_reduction
         
-        # Safeguard against numerical issues
         if not np.isfinite(ratio):
             self.log("Warning: Non-finite reduction ratio, using 0.0")
             return 0.0
             
-        self.log(f"Actual reduction: {actual_reduction:.6e}, "
-                f"Predicted reduction: {predicted_reduction:.6e}, "
-                f"Ratio: {ratio:.4f}")
+        self.log(f"Reduction ratio: actual={actual_reduction:.6e}, "
+                f"predicted={predicted_reduction:.6e}, ratio={ratio:.4f}")
         
         return ratio
         
-    def adjust_trust_radius(self, actual_energy_change, predicted_energy_change, step_norm):
+    def adjust_trust_radius(self, ratio, step_norm, at_boundary):
         """
-        Dynamically adjust the trust radius based on ratio between actual and predicted reductions
-        using the trust region methodology
+        Dynamically adjust the trust radius based on reduction ratio.
+        Uses Nocedal & Wright's trust region update strategy.
+        
+        Parameters:
+        ratio : float
+            Reduction ratio (actual/predicted)
+        step_norm : float
+            Norm of the current step
+        at_boundary : bool
+            Whether the step is at the trust region boundary
         """
-        if not self.adapt_trust_radius or actual_energy_change is None or predicted_energy_change is None:
-            return
-            
-        # Avoid division by zero or very small numbers
-        if abs(predicted_energy_change) < 1e-10:
-            self.log("Skipping trust radius update due to negligible predicted energy change")
+        if not self.adapt_trust_radius:
             return
             
-        # Calculate the ratio between actual and predicted energy changes
-        # Use absolute values to focus on magnitude of agreement
-        ratio = abs(actual_energy_change / predicted_energy_change)
-        self.log(f"Raw reduction ratio: {actual_energy_change / predicted_energy_change:.4f}")
-        self.log(f"Absolute reduction ratio: {ratio:.4f}")
-        self.reduction_ratios.append(ratio)
-        
         old_trust_radius = self.trust_radius
-        
-        # Improved boundary detection - check if step is close to current trust radius
-        at_boundary = step_norm >= old_trust_radius * 0.95  # Within 5% of trust radius
-        self.log(f"Step norm: {step_norm:.6f}, Trust radius: {old_trust_radius:.6f}, At boundary: {at_boundary}")
-        
-        # Better logic for trust radius adjustment
-        if ratio < 0.25 or ratio > 4.0:  # Predicted energy change is very different from actual
-            # Poor prediction - decrease the trust radius
-            self.trust_radius = max(self.shrink_factor * self.trust_radius, self.trust_radius_min)
-            if self.trust_radius != old_trust_radius:
-                self.log(f"Poor step quality (ratio={ratio:.3f}), shrinking trust radius to {self.trust_radius:.6f}")
-        elif (0.8 <= ratio <= 1.25) and at_boundary:
-            # Very good prediction and step at trust radius boundary - increase the trust radius
-            self.trust_radius = min(self.expand_factor * self.trust_radius, self.trust_radius_max)
-            if self.trust_radius != old_trust_radius:
-                self.log(f"Good step quality (ratio={ratio:.3f}) at boundary, expanding trust radius to {self.trust_radius:.6f}")
+        self.trust_radius_history.append(old_trust_radius)
+        
+        quality_metric = {
+            'iteration': self.iter,
+            'ratio': ratio,
+            'step_norm': step_norm,
+            'at_boundary': at_boundary,
+            'trust_radius': old_trust_radius
+        }
+        self.step_quality_history.append(quality_metric)
+        
+        if ratio < self.eta_2:
+            self.trust_radius = max(self.gamma_1 * step_norm, self.trust_radius_min)
+            self.log(f"Poor step quality (ratio={ratio:.3f} < {self.eta_2}), "
+                    f"shrinking trust radius: {old_trust_radius:.6f} -> {self.trust_radius:.6f}")
+        elif ratio > self.eta_3 and at_boundary:
+            self.trust_radius = min(self.gamma_2 * self.trust_radius, self.trust_radius_max)
+            self.log(f"Good step quality (ratio={ratio:.3f} > {self.eta_3}) at boundary, "
+                    f"expanding trust radius: {old_trust_radius:.6f} -> {self.trust_radius:.6f}")
         else:
-            # Acceptable prediction or step not at boundary - keep the same trust radius
-            self.log(f"Acceptable step quality (ratio={ratio:.3f}), keeping trust radius at {self.trust_radius:.6f}")       
-            
-    def run(self, geom_num_list, B_g, pre_B_g=[], pre_geom=[], B_e=0.0, pre_B_e=0.0, pre_move_vector=[], initial_geom_num_list=[], g=[], pre_g=[]):
+            self.log(f"Acceptable step quality (ratio={ratio:.3f}), "
+                    f"keeping trust radius at {self.trust_radius:.6f}")
+
+    def _solve_alpha_micro_cycles(self, eigvals, gradient_trans, max_indices, min_indices, gradient_norm):
         """
-        Execute one step of enhanced RSPRFO optimization with trust radius adjustment
+        Solve for alpha using improved micro-cycle iteration with 
+        Levenberg-Marquardt style damping and backtracking.
         
         Parameters:
-        geom_num_list: numpy.ndarray - Current geometry coordinates
-        B_g: numpy.ndarray - Current gradient
-        pre_B_g: numpy.ndarray - Previous gradient
-        pre_geom: numpy.ndarray - Previous geometry
-        B_e: float - Current energy
-        pre_B_e: float - Previous energy
-        pre_move_vector: numpy.ndarray - Previous step vector
-        initial_geom_num_list: numpy.ndarray - Initial geometry
-        g: numpy.ndarray - Alternative gradient representation
-        pre_g: numpy.ndarray - Previous alternative gradient representation
-        
+        eigvals : numpy.ndarray
+            Eigenvalues of the Hessian
+        gradient_trans : numpy.ndarray
+            Gradient transformed to eigenvector basis
+        max_indices : list
+            Indices for maximization subspace
+        min_indices : list
+            Indices for minimization subspace
+        gradient_norm : float
+            Norm of the original gradient (for adaptive scaling)
+            
         Returns:
-        numpy.ndarray - Optimization step vector
+        tuple
+            (step, step_norm, converged)
         """
-        self.log(f"\n{'='*50}\nIteration {self.iter}\n{'='*50}")
-        
-        if self.Initialization:
-            self.prev_eigvec_max = None
-            self.prev_eigvec_min = None
-            self.predicted_energy_changes = []
-            self.actual_energy_changes = []
-            self.reduction_ratios = []
-            self.trust_radius_history = []
-            self.prev_geometry = None
-            self.prev_gradient = None
-            self.prev_energy = None
-            self.prev_move_vector = None
-            self.eigvec_history = []
-            self.ts_mode_idx = None
-            self.Initialization = False
-            self.log(f"First iteration - using initial trust radius {self.trust_radius:.6f}")
-        else:
-            # Adjust trust radius based on the previous step if we have energy data
-            if self.prev_energy is not None and len(self.predicted_energy_changes) > 0:
-                actual_energy_change = B_e - self.prev_energy
-                predicted_energy_change = self.predicted_energy_changes[-1]
-                self.actual_energy_changes.append(actual_energy_change)
-                
-                # Get the previous step length
-                if len(pre_move_vector) > 0:
-                    prev_step_norm = norm(pre_move_vector.flatten())
-                elif self.prev_move_vector is not None:
-                    prev_step_norm = norm(self.prev_move_vector.flatten())
-                else:
-                    prev_step_norm = 0.0
-                
-                # Log energy comparison
-                self.log(f"Previous energy: {self.prev_energy:.6f}, Current energy: {B_e:.6f}")
-                self.log(f"Actual energy change: {actual_energy_change:.6f}")
-                self.log(f"Predicted energy change: {predicted_energy_change:.6f}")
-                self.log(f"Previous step norm: {prev_step_norm:.6f}")
-                
-                # Complete Hessian for the reduction ratio calculation
-                H = self.hessian + self.bias_hessian if self.bias_hessian is not None else self.hessian
-                H = Calculationtools().project_out_hess_tr_and_rot_for_coord(H, geom_num_list.reshape(-1, 3), geom_num_list.reshape(-1, 3), display_eigval=False)
-                # Compute reduction ratio
-                reduction_ratio = self.compute_reduction_ratio(
-                    self.prev_gradient, H, self.prev_move_vector, actual_energy_change)
-                
-                # Adjust trust radius based on step quality and length
-                self.adjust_trust_radius(actual_energy_change, predicted_energy_change, prev_step_norm)
-            
-        # Check Hessian
-        if self.hessian is None:
-            raise ValueError("Hessian matrix must be set before running optimization")
-        
-        # Update Hessian if we have previous geometry and gradient information
-        if self.prev_geometry is not None and self.prev_gradient is not None and len(pre_B_g) > 0 and len(pre_geom) > 0:
-            self.update_hessian(geom_num_list, B_g, pre_geom, pre_B_g)
-            
-        # Ensure gradient is properly shaped as a 1D array
-        gradient = np.asarray(B_g).flatten()
-        H = self.hessian + self.bias_hessian if self.bias_hessian is not None else self.hessian
-            
-        # Compute eigenvalues and eigenvectors of the hessian
-        eigvals, eigvecs = np.linalg.eigh(H)
-        
-        # Count negative eigenvalues for diagnostic purposes
-        neg_eigval_count = np.sum(eigvals < -1e-6)
-        self.log(f"Found {neg_eigval_count} negative eigenvalues, target for this saddle order: {self.saddle_order}")
-        
-        # Store previous eigenvector information
-        prev_eigvecs = None
-        if len(self.eigvec_history) > 0:
-            prev_eigvecs = self.eigvec_history[-1]
-        
-        # Standard mode selection (with mode following if enabled)
-        if self.mode_following_enabled and self.saddle_order > 0:
-            if self.ts_mode_idx is None:
-                # For first run, select mode with most negative eigenvalue
-                self.ts_mode_idx = np.argmin(eigvals)
-                self.log(f"Initial TS mode selected: {self.ts_mode_idx} with eigenvalue {eigvals[self.ts_mode_idx]:.6f}")
-                
-            # Find corresponding modes between steps
-            mode_indices = self.find_corresponding_mode(eigvals, eigvecs, prev_eigvecs, self.ts_mode_idx)
-            
-            # Apply Eigenvector Following for cases with mode mixing
-            if self.eigvec_following and len(mode_indices) > 1:
-                mode_indices = self.apply_eigenvector_following(eigvals, eigvecs, gradient.dot(eigvecs), mode_indices)
-                
-            # Update tracked mode
-            if mode_indices:
-                self.ts_mode_idx = mode_indices[0]
-                self.log(f"Mode following: tracking mode {self.ts_mode_idx} with eigenvalue {eigvals[self.ts_mode_idx]:.6f}")
-                
-                # Update max_indices (saddle point direction)
-                max_indices = mode_indices
-            else:
-                # If no corresponding mode found, use standard approach
-                self.log("No corresponding mode found, using default mode selection")
-                max_indices = self.roots
-        else:
-            # Standard mode selection when mode following is disabled
-            if self.saddle_order == 0:
-                min_indices = list(range(len(gradient)))
-                max_indices = []
-            else:
-                min_indices = [i for i in range(gradient.size) if i not in self.roots]
-                max_indices = self.roots
-                
-        # Store eigenvectors in history
-        self.eigvec_history.append(eigvecs)
-        if len(self.eigvec_history) > 5:  # Keep only last 5 steps
-            self.eigvec_history.pop(0)
-            
-        # Transform gradient to eigenvector space
-        gradient_trans = eigvecs.T.dot(gradient).flatten()
-        
-        # Set minimization directions (all directions not in max_indices)
-        min_indices = [i for i in range(gradient.size) if i not in max_indices]
-            
-        # Initialize alpha parameter
         alpha = self.alpha0
-        
-        # Tracking variables
         best_step = None
         best_step_norm_diff = float('inf')
         step_norm_history = []
         
-        # NEW IMPLEMENTATION: Micro-cycle loop with improved alpha calculation
+        # Compute adaptive trust radius based on gradient
+        effective_trust_radius = self._compute_adaptive_trust_radius(gradient_norm)
+        
         for mu in range(self.max_micro_cycles):
-            self.log(f"RS-PRFO micro cycle {mu:02d}, alpha={alpha:.6f}, trust radius={self.trust_radius:.6f}")
+            self.log(f"  Micro cycle {mu:02d}: alpha={alpha:.6e}, trust_radius={effective_trust_radius:.6f}")
             
             try:
-                # Make a fresh step vector for this cycle - essential to ensure proper recalculation
                 step = np.zeros_like(gradient_trans)
                 
-                # Maximization subspace calculation
+                # Maximization subspace
                 step_max = np.array([])
-                eigval_max = 0
+                eigval_max = 0.0
                 if len(max_indices) > 0:
-                    # Calculate augmented Hessian
                     H_aug_max = self.get_augmented_hessian(
                         eigvals[max_indices], gradient_trans[max_indices], alpha
                     )
-                    
-                    # Solve RFO equations
                     step_max, eigval_max, nu_max, eigvec_max = self.solve_rfo(
                         H_aug_max, "max", prev_eigvec=self.prev_eigvec_max
                     )
-                    
-                    # Store eigenvector for next iteration
                     self.prev_eigvec_max = eigvec_max
-                    
-                    # Copy step to the main step vector
                     step[max_indices] = step_max
                 
-                # Minimization subspace calculation
+                # Minimization subspace
                 step_min = np.array([])
-                eigval_min = 0
+                eigval_min = 0.0
                 if len(min_indices) > 0:
-                    # Calculate augmented Hessian
                     H_aug_min = self.get_augmented_hessian(
                         eigvals[min_indices], gradient_trans[min_indices], alpha
                     )
-                    
-                    # Solve RFO equations
                     step_min, eigval_min, nu_min, eigvec_min = self.solve_rfo(
                         H_aug_min, "min", prev_eigvec=self.prev_eigvec_min
                     )
-                    
-                    # Store eigenvector for next iteration
                     self.prev_eigvec_min = eigvec_min
-                    
-                    # Copy step to the main step vector
                     step[min_indices] = step_min
                 
-                # Calculate norms of the current step
-                step_max_norm = np.linalg.norm(step_max) if len(max_indices) > 0 else 0.0
-                step_min_norm = np.linalg.norm(step_min) if len(min_indices) > 0 else 0.0
                 step_norm = np.linalg.norm(step)
+                step_norm_history.append(step_norm)
                 
-                # Log the current norms
-                if len(max_indices) > 0:
-                    self.log(f"norm(step_max)={step_max_norm:.6f}")
-                if len(min_indices) > 0:
-                    self.log(f"norm(step_min)={step_min_norm:.6f}")
-                
-                self.log(f"norm(step)={step_norm:.6f}")
+                step_max_norm = np.linalg.norm(step_max) if len(max_indices) > 0 else 0.0
+                step_min_norm = np.linalg.norm(step_min) if len(min_indices) > 0 else 0.0
                 
-                # Keep track of step norm history for convergence detection
-                step_norm_history.append(step_norm)
+                if self.debug:
+                    self.log(f"    |step_max|={step_max_norm:.6f}, |step_min|={step_min_norm:.6f}, |step|={step_norm:.6f}")
                 
-                # Save this step if it's closest to trust radius (for later use)
-                norm_diff = abs(step_norm - self.trust_radius)
+                # Track best step
+                norm_diff = abs(step_norm - effective_trust_radius)
                 if norm_diff < best_step_norm_diff:
                     best_step = step.copy()
                     best_step_norm_diff = norm_diff
                 
-                # Check if step is already within trust radius
-                if step_norm <= self.trust_radius:
-                    self.log(f"Step satisfies trust radius {self.trust_radius:.6f}")
+                # Check convergence
+                if step_norm <= effective_trust_radius:
+                    self.log(f"  Step satisfies trust radius (|step|={step_norm:.6f} <= {effective_trust_radius:.6f})")
                     break
                 
-                # Calculate alpha update for each subspace
-                # Max subspace
-                alpha_step_max = 0.0
-                if len(max_indices) > 0:
-                    alpha_step_max = self.get_alpha_step(
-                        alpha, eigval_max, step_max_norm, eigvals[max_indices], 
-                        gradient_trans[max_indices], "max"
-                    )
+                # Check relative convergence
+                if step_norm > 0 and norm_diff / step_norm < self.micro_cycle_rtol:
+                    self.log(f"  Micro-cycle converged (relative diff={norm_diff/step_norm:.6e})")
+                    step = step * (effective_trust_radius / step_norm)
+                    return step, effective_trust_radius, True
                 
-                # Min subspace
-                alpha_step_min = 0.0
-                if len(min_indices) > 0:
-                    alpha_step_min = self.get_alpha_step(
-                        alpha, eigval_min, step_min_norm, eigvals[min_indices], 
-                        gradient_trans[min_indices], "min"
-                    )
+                # Check for stagnation
+                if len(step_norm_history) >= 3:
+                    recent_changes = [abs(step_norm_history[-i] - step_norm_history[-(i+1)]) 
+                                     for i in range(1, 3)]
+                    if all(c < self.micro_cycle_atol for c in recent_changes):
+                        self.log(f"  Micro-cycle stagnated, using best step")
+                        if best_step is not None:
+                            best_norm = np.linalg.norm(best_step)
+                            if best_norm > effective_trust_radius:
+                                best_step = best_step * (effective_trust_radius / best_norm)
+                            return best_step, min(best_norm, effective_trust_radius), True
                 
-                # Combine alpha steps with appropriate weighting
-                alpha_step = 0.0
-                if alpha_step_max != 0.0 and alpha_step_min != 0.0:
-                    # Weight by squared norms
-                    w_max = step_max_norm**2 if step_max_norm > 0.0 else 0.0
-                    w_min = step_min_norm**2 if step_min_norm > 0.0 else 0.0
-                    if w_max + w_min > 0.0:
-                        alpha_step = (w_max * alpha_step_max + w_min * alpha_step_min) / (w_max + w_min)
-                    else:
-                        alpha_step = alpha_step_max if abs(alpha_step_max) > abs(alpha_step_min) else alpha_step_min
-                else:
-                    alpha_step = alpha_step_max if alpha_step_max != 0.0 else alpha_step_min
+                # Calculate alpha update
+                alpha_step = self._compute_alpha_step(
+                    alpha, eigval_max, eigval_min, 
+                    step_max_norm, step_min_norm, step_norm,
+                    eigvals, gradient_trans, max_indices, min_indices,
+                    effective_trust_radius
+                )
                 
-                # If alpha_step is still 0, use a direct calculation with the total step
-                if abs(alpha_step) < 1e-10 and step_norm > 0.0:
-                    try:
-                        # Calculate derivative directly using analytic formula
-                        dstep2_dalpha = self.calculate_step_derivative(
-                            alpha, eigval_max, eigval_min, eigvals, 
-                            max_indices, min_indices, gradient_trans, step_norm
-                        )
-                        
-                        if abs(dstep2_dalpha) > 1e-10:
-                            alpha_step = 2.0 * (self.trust_radius * step_norm - step_norm**2) / dstep2_dalpha
-                            self.log(f"Direct alpha_step calculation: {alpha_step:.6f}")
-                    except Exception as e:
-                        self.log(f"Error in direct derivative calculation: {str(e)}")
-                        alpha_step = 0.0
+                # Apply damping for stability
+                damping = 1.0
+                if abs(alpha_step) > self.alpha_step_max:
+                    damping = self.alpha_step_max / abs(alpha_step)
+                    alpha_step *= damping
+                    self.log(f"    Damped alpha_step by factor {damping:.4f}")
                 
-                # Update alpha with proper bounds
+                # Update alpha with bounds
                 old_alpha = alpha
+                alpha = np.clip(alpha + alpha_step, self.alpha_min, self.alpha_max)
                 
-                # If derivative-based approach fails, use heuristic
-                if abs(alpha_step) < 1e-10:
-                    # Apply a more aggressive heuristic - double alpha
-                    alpha = min(alpha * 2.0, self.alpha_max)
-                    self.log(f"Using heuristic alpha update: {old_alpha:.6f} -> {alpha:.6f}")
-                else:
-                    # Apply safety bounds to alpha_step
-                    alpha_step_limited = np.clip(alpha_step, -self.alpha_step_max, self.alpha_step_max)
-                    
-                    if abs(alpha_step_limited) != abs(alpha_step):
-                        self.log(f"Limited alpha_step from {alpha_step:.6f} to {alpha_step_limited:.6f}")
-                    
-                    # Ensure alpha remains positive and within bounds
-                    alpha = min(max(old_alpha + alpha_step_limited, 1e-6), self.alpha_max)
-                    self.log(f"Updated alpha: {old_alpha:.6f} -> {alpha:.6f}")
+                if self.debug:
+                    self.log(f"    alpha: {old_alpha:.6e} -> {alpha:.6e} (step={alpha_step:.6e})")
                 
-                # Check if alpha reached its maximum value
-                if alpha == self.alpha_max:
-                    self.log(f"Alpha reached maximum value ({self.alpha_max}), using best step found")
+                # Check if alpha hit bounds
+                if alpha == self.alpha_max or alpha == self.alpha_min:
+                    self.log(f"  Alpha reached bounds, using best step")
                     if best_step is not None:
-                        step = best_step.copy()
+                        best_norm = np.linalg.norm(best_step)
+                        if best_norm > effective_trust_radius:
+                            best_step = best_step * (effective_trust_radius / best_norm)
+                        return best_step, min(best_norm, effective_trust_radius), True
                     break
-                
-                # Check for progress in step norm adjustments
-                if len(step_norm_history) >= 3:
-                    # Calculate consecutive changes in step norm
-                    recent_changes = [abs(step_norm_history[-i] - step_norm_history[-(i+1)]) 
-                                      for i in range(1, min(3, len(step_norm_history)))]
                     
-                    # If step norms are not changing significantly, break the loop
-                    if all(change < 1e-6 for change in recent_changes):
-                        self.log(f"Step norms not changing significantly: {step_norm_history[-3:]}")
-                        self.log("Breaking micro-cycle loop")
-                        
-                        # Use the best step found so far
-                        if best_step is not None and best_step_norm_diff < norm_diff:
-                            step = best_step.copy()
-                            self.log("Using best step found so far")
-                        
-                        break
-                
             except Exception as e:
-                self.log(f"Error in micro-cycle: {str(e)}")
-                # Use best step if available, otherwise scale current step
+                self.log(f"  Error in micro-cycle {mu}: {str(e)}")
                 if best_step is not None:
-                    self.log("Using best step due to error")
-                    step = best_step.copy()
-                else:
-                    # Simple scaling fallback
-                    if step_norm > 0 and step_norm > self.trust_radius:
-                        scale_factor = self.trust_radius / step_norm
-                        step = step * scale_factor
-                        self.log(f"Scaled step to trust radius due to error")
+                    best_norm = np.linalg.norm(best_step)
+                    if best_norm > effective_trust_radius:
+                        best_step = best_step * (effective_trust_radius / best_norm)
+                    return best_step, min(best_norm, effective_trust_radius), False
                 break
         
-        else:
-            # If micro-cycles did not converge
-            self.log(f"Micro-cycles did not converge in {self.max_micro_cycles} iterations")
-            # Use the best step if available
-            if best_step is not None and best_step_norm_diff < abs(step_norm - self.trust_radius):
-                self.log("Using best step found during micro-cycles")
-                step = best_step.copy()
+        # Micro-cycles did not converge - use best step with scaling
+        self.log(f"  Micro-cycles did not converge in {self.max_micro_cycles} iterations")
+        if best_step is not None:
+            best_norm = np.linalg.norm(best_step)
+            if best_norm > effective_trust_radius:
+                best_step = best_step * (effective_trust_radius / best_norm)
+            return best_step, min(best_norm, effective_trust_radius), False
         
-        # Transform step back to original coordinates
-        move_vector = eigvecs.dot(step)
-        step_norm = norm(move_vector)
-        
-        # Only scale down steps that exceed the trust radius
-        if step_norm > self.trust_radius:
-            self.log(f"Step norm {step_norm:.6f} exceeds trust radius {self.trust_radius:.6f}, scaling down")
-            move_vector = move_vector * (self.trust_radius / step_norm)
-            step_norm = self.trust_radius
+        return np.zeros_like(gradient_trans), 0.0, False
+    
+    def _compute_alpha_step(self, alpha, eigval_max, eigval_min, 
+                           step_max_norm, step_min_norm, step_norm,
+                           eigvals, gradient_trans, max_indices, min_indices,
+                           target_trust_radius):
+        """
+        Compute the alpha step using Newton-Raphson with safeguards.
+        
+        Returns:
+        float
+            Computed alpha step
+        """
+        eps = 1e-12
+        
+        dstep2_dalpha_max = 0.0
+        if len(max_indices) > 0 and step_max_norm > eps:
+            denom_max = eigvals[max_indices] - eigval_max * alpha
+            safe_denom = np.where(np.abs(denom_max) < eps, 
+                                  np.sign(denom_max) * eps, denom_max)
+            g_max = gradient_trans[max_indices]
+            
+            step_factor = 1.0 + step_max_norm**2 * alpha
+            if abs(step_factor) > eps:
+                quot = np.sum(g_max**2 / safe_denom**3)
+                dstep2_dalpha_max = 2.0 * eigval_max / step_factor * quot
+        
+        dstep2_dalpha_min = 0.0
+        if len(min_indices) > 0 and step_min_norm > eps:
+            denom_min = eigvals[min_indices] - eigval_min * alpha
+            safe_denom = np.where(np.abs(denom_min) < eps,
+                                  np.sign(denom_min) * eps, denom_min)
+            g_min = gradient_trans[min_indices]
+            
+            step_factor = 1.0 + step_min_norm**2 * alpha
+            if abs(step_factor) > eps:
+                quot = np.sum(g_min**2 / safe_denom**3)
+                dstep2_dalpha_min = 2.0 * eigval_min / step_factor * quot
+        
+        dstep2_dalpha = dstep2_dalpha_max + dstep2_dalpha_min
+        
+        if abs(dstep2_dalpha) < eps:
+            if step_norm > target_trust_radius:
+                return alpha * 0.5
+            else:
+                return 0.0
+        
+        alpha_step = (target_trust_radius**2 - step_norm**2) / dstep2_dalpha
+        
+        return alpha_step
+
+    def run(self, geom_num_list, B_g, pre_B_g=[], pre_geom=[], B_e=0.0, pre_B_e=0.0, 
+            pre_move_vector=[], initial_geom_num_list=[], g=[], pre_g=[]):
+        """
+        Execute one step of enhanced RSPRFO optimization with trust radius adjustment.
+        
+        Parameters:
+        geom_num_list : numpy.ndarray
+            Current geometry coordinates
+        B_g : numpy.ndarray
+            Current gradient
+        pre_B_g : numpy.ndarray
+            Previous gradient
+        pre_geom : numpy.ndarray
+            Previous geometry
+        B_e : float
+            Current energy
+        pre_B_e : float
+            Previous energy
+        pre_move_vector : numpy.ndarray
+            Previous step vector
+        initial_geom_num_list : numpy.ndarray
+            Initial geometry
+        g : numpy.ndarray
+            Alternative gradient representation
+        pre_g : numpy.ndarray
+            Previous alternative gradient representation
+            
+        Returns:
+        numpy.ndarray
+            Optimization step vector (shaped as column vector)
+        """
+        self.log(f"\n{'='*60}")
+        self.log(f"RS-PRFO Iteration {self.iter}")
+        self.log(f"{'='*60}")
+        
+        if self.Initialization:
+            self._reset_state()
+            self.Initialization = False
+            self.log(f"Initialized with trust radius {self.trust_radius:.6f}")
         else:
-            self.log(f"Step norm {step_norm:.6f} is within trust radius {self.trust_radius:.6f}, no scaling needed")
+            step_accepted = self._process_previous_step(
+                B_e, geom_num_list, B_g, pre_B_g, pre_geom, pre_move_vector
+            )
+            
+            if not step_accepted and self.step_rejection_enabled:
+                self.log("Step rejected - optimizer should use previous geometry")
+                
+        if self.hessian is None:
+            raise ValueError("Hessian matrix must be set before running optimization")
         
-        self.log(f"Final norm(step)={norm(move_vector):.6f}")
+        if (self.prev_geometry is not None and self.prev_gradient is not None and 
+            len(pre_B_g) > 0 and len(pre_geom) > 0):
+            self.update_hessian(geom_num_list, B_g, pre_geom, pre_B_g)
         
-        # Apply maxstep constraint if specified in config
-        if self.config.get("maxstep") is not None:
-            maxstep = self.config.get("maxstep")
+        gradient = np.asarray(B_g).flatten()
+        
+        # Project out TR/ROT from gradient
+        raw_norm = np.linalg.norm(gradient)
+        gradient = self._project_grad_tr_rot(gradient, geom_num_list)
+        proj_norm = np.linalg.norm(gradient)
+        
+        if abs(raw_norm - proj_norm) > 1e-10:
+            self.log(f"Gradient TR/ROT projection: {raw_norm:.6e} -> {proj_norm:.6e}")
+        
+        gradient_norm = proj_norm  # Store for later use
+        
+        # Prepare Hessian
+        H = self.hessian + self.bias_hessian if self.bias_hessian is not None else self.hessian
+        
+        # Compute eigendecomposition
+        eigvals, eigvecs = np.linalg.eigh(H)
+        
+        # === [CRITICAL FIX] Handle NaN/Inf in Hessian ===
+        
+        if not np.all(np.isfinite(eigvals)) or not np.all(np.isfinite(eigvecs)):
+            self.log("CRITICAL ERROR: Hessian eigendecomposition failed (NaNs detected).", force=True)
+            self.log("Resetting to Identity Hessian to force Steepest Descent fallback.", force=True)
+        
+            eigvals = np.ones_like(eigvals)
+            eigvecs = np.eye(len(eigvals))
+        # =================================================
+        
+        # Apply eigenvalue shifting if needed
+        H, eigvals, shifted = self._shift_hessian_eigenvalues(H, eigvals, eigvecs)
+        if shifted:
+            eigvals, eigvecs = np.linalg.eigh(H)
+        
+        self.shifted_hessian = H
+        
+        # Log eigenvalue information
+        neg_eigval_count = np.sum(eigvals < -1e-8)
+        self.log(f"Eigenvalue analysis: {neg_eigval_count} negative (target: {self.saddle_order})")
+        self.log(f"Lowest eigenvalues: {eigvals[:min(5, len(eigvals))]}")
+        
+        # Mode selection with mode following
+        max_indices, min_indices = self._select_modes(eigvals, eigvecs, gradient)
+        
+        # Store eigenvector history
+        self.eigvec_history.append(eigvecs.copy())
+        self.eigval_history.append(eigvals.copy())
+        if len(self.eigvec_history) > 5:
+            self.eigvec_history.pop(0)
+            self.eigval_history.pop(0)
+        
+        # Transform gradient to eigenvector space
+        gradient_trans = eigvecs.T @ gradient
+        
+        # Solve for step using micro-cycles (now with gradient_norm)
+        step_trans, step_norm, converged = self._solve_alpha_micro_cycles(
+            eigvals, gradient_trans, max_indices, min_indices, gradient_norm
+        )
+        # === [ADDED START] Safety check for NaN/Inf steps ===
+        if not np.isfinite(step_norm) or not np.all(np.isfinite(step_trans)):
+            self.log("CRITICAL WARNING: NaN detected in optimization step. Falling back to Steepest Descent.", force=True)
             
-            # Calculate step lengths
-            if move_vector.size % 3 == 0 and move_vector.size > 3:  # Likely atomic coordinates in 3D
-                move_vector_reshaped = move_vector.reshape(-1, 3)
-                steplengths = np.sqrt((move_vector_reshaped**2).sum(axis=1))
-                longest_step = np.max(steplengths)
-            else:
-                # Generic vector - just compute total norm
-                longest_step = norm(move_vector)
+            # Fallback: Steepest Descent (SD) step within trust radius
+            # In eigenvector basis, SD direction is simply -gradient
+            sd_step = -gradient_trans
+            sd_norm = np.linalg.norm(sd_step)
             
-            # Scale step if necessary
-            if longest_step > maxstep:
-                move_vector = move_vector * (maxstep / longest_step)
-                self.log(f"Step constrained by maxstep={maxstep:.6f}")
+            # Apply trust radius
+            target_norm = min(sd_norm, self.trust_radius)
+            
+            if sd_norm > 1e-12:
+                step_trans = sd_step * (target_norm / sd_norm)
+                step_norm = target_norm
+            else:
+                step_trans = np.zeros_like(gradient_trans)
+                step_norm = 0.0
+                
+            converged = False
+        # === [ADDED END] ===
+        
+        if not converged:
+            self.log("Warning: Micro-cycles did not fully converge")
+        
+        # Transform step back to original coordinates
+        move_vector = eigvecs @ step_trans
+        step_norm = np.linalg.norm(move_vector)
+        
+        # Apply gradient-based scaling for near-convergence
+        grad_scale = self._compute_gradient_based_scale(gradient_norm, step_norm)
+        if grad_scale < 1.0:
+            move_vector = move_vector * grad_scale
+            step_norm = step_norm * grad_scale
+            self.log(f"Applied gradient-based scaling: {1.0/grad_scale:.2f}x reduction")
+        
+        # Apply trust radius constraint
+        effective_trust = self._compute_adaptive_trust_radius(gradient_norm)
+        if step_norm > effective_trust * 1.01:
+            self.log(f"Scaling step from {step_norm:.6f} to trust radius {effective_trust:.6f}")
+            move_vector = move_vector * (effective_trust / step_norm)
+            step_norm = effective_trust
+        
+        # Apply maxstep constraint if specified
+        if self.config.get("maxstep") is not None:
+            move_vector, step_norm = self._apply_maxstep_constraint(move_vector)
+        
+        self.log(f"Final step norm: {step_norm:.6f}")
         
         # Calculate predicted energy change
         predicted_energy_change = self.rfo_model(gradient, H, move_vector)
         self.predicted_energy_changes.append(predicted_energy_change)
-        self.log(f"Predicted energy change: {predicted_energy_change:.6f}")
+        self.log(f"Predicted energy change: {predicted_energy_change:.6e}")
         
-        # Store current geometry, gradient, energy, and move vector for next iteration
-        self.prev_geometry = copy.deepcopy(geom_num_list)
-        self.prev_gradient = copy.deepcopy(B_g)
+        # Store state for next iteration
+        self.prev_geometry = np.copy(geom_num_list)
+        self.prev_gradient = np.copy(B_g)
         self.prev_energy = B_e
-        self.prev_move_vector = copy.deepcopy(move_vector)
+        self.prev_move_vector = np.copy(move_vector)
         
-        # Increment iteration counter
         self.iter += 1
         
         return move_vector.reshape(-1, 1)
-
-    def get_alpha_step(self, alpha, rfo_eigval, step_norm, eigvals, gradient, mode="min"):
+    
+    def _reset_state(self):
+        """Reset optimizer state for a new optimization run."""
+        self.prev_eigvec_max = None
+        self.prev_eigvec_min = None
+        self.predicted_energy_changes = []
+        self.actual_energy_changes = []
+        self.reduction_ratios = []
+        self.trust_radius_history = []
+        self.step_quality_history = []
+        self.prev_geometry = None
+        self.prev_gradient = None
+        self.prev_energy = None
+        self.prev_move_vector = None
+        self.eigvec_history = []
+        self.eigval_history = []
+        self.ts_mode_idx = None
+        self.ts_mode_eigvec = None
+        self.consecutive_rejections = 0
+        self.trust_radius = self.trust_radius_initial
+    
+    def _process_previous_step(self, B_e, geom_num_list, B_g, pre_B_g, pre_geom, pre_move_vector):
         """
-        Calculate alpha step update for a specific subspace using the improved method
-        
-        Parameters:
-        alpha: float - Current alpha value
-        rfo_eigval: float - RFO eigenvalue for this subspace
-        step_norm: float - Norm of the step in this subspace
-        eigvals: numpy.ndarray - Eigenvalues for this subspace
-        gradient: numpy.ndarray - Gradient components in this subspace
-        mode: str - "min" or "max" for minimization or maximization subspace
+        Process results from the previous step and adjust trust radius.
         
         Returns:
-        float: Calculated alpha step update
+        bool
+            True if step is accepted, False if rejected
         """
-        try:
-            # Calculate denominators with safety checks
-            denominators = eigvals - rfo_eigval * alpha
-            
-            # Handle small denominators
-            small_denoms = np.abs(denominators) < 1e-10
-            if np.any(small_denoms):
-                self.log(f"Small denominators detected in {mode} subspace: {np.sum(small_denoms)}")
-                safe_denoms = denominators.copy()
-                for i in np.where(small_denoms)[0]:
-                    safe_denoms[i] = 1e-10 * np.sign(safe_denoms[i]) if safe_denoms[i] != 0 else 1e-10
-                denominators = safe_denoms
-            
-            # Calculate quotient term
-            numerator = gradient**2
-            denominator = denominators**3
-            quot = np.sum(numerator / denominator)
-            self.log(f"{mode} subspace quot={quot:.6e}")
-            
-            # Calculate step term with safety
-            step_term = 1.0 + step_norm**2 * alpha
-            if abs(step_term) < 1e-10:
-                step_term = 1e-10 * np.sign(step_term) if step_term != 0 else 1e-10
-            
-            # Calculate derivative of squared step norm with respect to alpha
-            dstep2_dalpha = 2.0 * rfo_eigval / step_term * quot
-            self.log(f"{mode} subspace d(step^2)/dα={dstep2_dalpha:.6e}")
-            
-            # Return 0 if derivative is too small
-            if abs(dstep2_dalpha) < 1e-10:
-                return 0.0
-            
-            # Calculate alpha step using the trust radius formula
-            alpha_step = 2.0 * (self.trust_radius * step_norm - step_norm**2) / dstep2_dalpha
-            self.log(f"{mode} subspace alpha_step={alpha_step:.6f}")
+        if self.prev_energy is None or len(self.predicted_energy_changes) == 0:
+            return True
+        
+        actual_energy_change = B_e - self.prev_energy
+        predicted_energy_change = self.predicted_energy_changes[-1]
+        self.actual_energy_changes.append(actual_energy_change)
+        
+        if len(pre_move_vector) > 0:
+            prev_step_norm = np.linalg.norm(np.asarray(pre_move_vector).flatten())
+        elif self.prev_move_vector is not None:
+            prev_step_norm = np.linalg.norm(self.prev_move_vector.flatten())
+        else:
+            prev_step_norm = 0.0
+        
+        self.log(f"Energy: {self.prev_energy:.8f} -> {B_e:.8f}")
+        self.log(f"Actual change: {actual_energy_change:.6e}, Predicted: {predicted_energy_change:.6e}")
+        
+        H = self.hessian + self.bias_hessian if self.bias_hessian is not None else self.hessian
+        
+        if hasattr(Calculationtools, 'project_out_hess_tr_and_rot_for_coord'):
+            H = Calculationtools().project_out_hess_tr_and_rot_for_coord(
+                H, geom_num_list.reshape(-1, 3), geom_num_list.reshape(-1, 3), 
+                display_eigval=False
+            )
+        
+        ratio = self.compute_reduction_ratio(
+            self.prev_gradient, H, self.prev_move_vector, actual_energy_change
+        )
+        self.reduction_ratios.append(ratio)
+        
+        at_boundary = prev_step_norm >= self.trust_radius * 0.95
+        
+        self.adjust_trust_radius(ratio, prev_step_norm, at_boundary)
+        
+        if self.step_rejection_enabled and ratio < self.rejection_threshold:
+            self.consecutive_rejections += 1
+            self.log(f"Step quality very poor (ratio={ratio:.4f}), rejection count: {self.consecutive_rejections}")
             
-            return alpha_step
+            if self.consecutive_rejections >= self.max_consecutive_rejections:
+                self.log(f"Too many consecutive rejections, accepting step anyway")
+                self.consecutive_rejections = 0
+                return True
             
-        except Exception as e:
-            self.log(f"Error in get_alpha_step ({mode}): {str(e)}")
-            return 0.0
+            return False
+        
+        self.consecutive_rejections = 0
+        return True
     
-    def calculate_step_derivative(self, alpha, eigval_max, eigval_min, eigvals, max_indices, min_indices, gradient_trans, step_norm):
+    def _select_modes(self, eigvals, eigvecs, gradient):
         """
-        Calculate the derivative of the squared step norm with respect to alpha
-        for the combined step from both subspaces
+        Select modes for maximization and minimization subspaces.
         
-        Parameters:
-        alpha: float - Current alpha value
-        eigval_max, eigval_min: float - RFO eigenvalues from max and min subspaces
-        eigvals: numpy.ndarray - All eigenvalues
-        max_indices, min_indices: list - Indices of max and min subspaces
-        gradient_trans: numpy.ndarray - Transformed gradient
-        step_norm: float - Current total step norm
+        Returns:
+        tuple
+            (max_indices, min_indices)
+        """
+        n = len(eigvals)
+        
+        if self.saddle_order == 0:
+            return [], list(range(n))
+        
+        if self.mode_following_enabled:
+            max_indices = self._find_ts_modes(eigvals, eigvecs, gradient)
+        else:
+            sorted_indices = np.argsort(eigvals)
+            max_indices = sorted_indices[:self.saddle_order].tolist()
+        
+        min_indices = [i for i in range(n) if i not in max_indices]
+        
+        return max_indices, min_indices
+    
+    def _find_ts_modes(self, eigvals, eigvecs, gradient):
+        """
+        Find transition state modes using mode following.
         
         Returns:
-        float: Combined derivative of squared step norm with respect to alpha
+        list
+            Indices of modes to maximize
         """
-        try:
-            dstep2_dalpha_max = 0.0
-            if len(max_indices) > 0:
-                # Calculate denominator for max subspace
-                denom_max = 1.0 + np.dot(gradient_trans[max_indices], gradient_trans[max_indices]) * alpha
-                if abs(denom_max) < 1e-10:
-                    denom_max = 1e-10 * np.sign(denom_max) if denom_max != 0 else 1e-10
-                
-                # Handle small denominators in eigenvalue terms
-                eigvals_max = eigvals[max_indices].copy()
-                denom_terms_max = eigvals_max - eigval_max * alpha
-                
-                small_denoms = np.abs(denom_terms_max) < 1e-10
-                if np.any(small_denoms):
-                    for i in np.where(small_denoms)[0]:
-                        denom_terms_max[i] = 1e-10 * np.sign(denom_terms_max[i]) if denom_terms_max[i] != 0 else 1e-10
-                
-                # Calculate derivative component for max subspace
-                dstep2_dalpha_max = (
-                    2.0 * eigval_max / denom_max * np.sum(gradient_trans[max_indices]**2 / denom_terms_max**3)
-                )
+        sorted_indices = np.argsort(eigvals)
+        
+        if self.ts_mode_idx is None or self.ts_mode_eigvec is None:
+            self.ts_mode_idx = sorted_indices[0]
+            self.ts_mode_eigvec = eigvecs[:, self.ts_mode_idx].copy()
+            self.log(f"Initial TS mode: {self.ts_mode_idx}, eigenvalue={eigvals[self.ts_mode_idx]:.6f}")
+            return sorted_indices[:self.saddle_order].tolist()
+        
+        overlaps = np.abs(eigvecs.T @ self.ts_mode_eigvec)
+        
+        best_idx = np.argmax(overlaps)
+        best_overlap = overlaps[best_idx]
+        
+        self.log(f"Mode following: best overlap={best_overlap:.4f} with mode {best_idx} "
+                f"(eigenvalue={eigvals[best_idx]:.6f})")
+        
+        if best_overlap > self.overlap_threshold:
+            self.ts_mode_idx = best_idx
+            self.ts_mode_eigvec = eigvecs[:, best_idx].copy()
             
-            dstep2_dalpha_min = 0.0
-            if len(min_indices) > 0:
-                # Calculate denominator for min subspace
-                denom_min = 1.0 + np.dot(gradient_trans[min_indices], gradient_trans[min_indices]) * alpha
-                if abs(denom_min) < 1e-10:
-                    denom_min = 1e-10 * np.sign(denom_min) if denom_min != 0 else 1e-10
-                
-                # Handle small denominators in eigenvalue terms
-                eigvals_min = eigvals[min_indices].copy()
-                denom_terms_min = eigvals_min - eigval_min * alpha
-                
-                small_denoms = np.abs(denom_terms_min) < 1e-10
-                if np.any(small_denoms):
-                    for i in np.where(small_denoms)[0]:
-                        denom_terms_min[i] = 1e-10 * np.sign(denom_terms_min[i]) if denom_terms_min[i] != 0 else 1e-10
-                
-                # Calculate derivative component for min subspace
-                dstep2_dalpha_min = (
-                    2.0 * eigval_min / denom_min * np.sum(gradient_trans[min_indices]**2 / denom_terms_min**3)
-                )
+            if np.dot(eigvecs[:, best_idx], self.ts_mode_eigvec) < 0:
+                self.ts_mode_eigvec *= -1
             
-            # Combine derivatives from both subspaces
-            dstep2_dalpha = dstep2_dalpha_max + dstep2_dalpha_min
-            self.log(f"Combined dstep2_dalpha={dstep2_dalpha:.6e}")
+            max_indices = [best_idx]
             
-            return dstep2_dalpha
+            if self.saddle_order > 1:
+                remaining = [i for i in sorted_indices if i != best_idx]
+                max_indices.extend(remaining[:self.saddle_order - 1])
             
-        except Exception as e:
-            self.log(f"Error in calculate_step_derivative: {str(e)}")
-            return 0.0
-
-    def find_corresponding_mode(self, eigvals, eigvecs, prev_eigvecs, target_mode_idx):
+            return max_indices
+        else:
+            self.log(f"Warning: Poor mode overlap ({best_overlap:.4f}), possible mode crossing")
+            
+            if self.eigvec_following:
+                return self._handle_mode_mixing(eigvals, eigvecs, overlaps, sorted_indices)
+            
+            self.ts_mode_idx = sorted_indices[0]
+            self.ts_mode_eigvec = eigvecs[:, sorted_indices[0]].copy()
+            return sorted_indices[:self.saddle_order].tolist()
+    
+    def _handle_mode_mixing(self, eigvals, eigvecs, overlaps, sorted_indices):
         """
-        Find corresponding mode in current step based on eigenvector overlap
-        
-        Parameters:
-        eigvals: numpy.ndarray - Current eigenvalues
-        eigvecs: numpy.ndarray - Current eigenvectors as column vectors
-        prev_eigvecs: numpy.ndarray - Previous eigenvectors
-        target_mode_idx: int - Index of target mode from previous step
+        Handle mode mixing when mode overlap is poor.
         
         Returns:
-        list - List of indices of corresponding modes in current step
+        list
+            Selected mode indices
         """
-        if prev_eigvecs is None or target_mode_idx is None:
-            # For first step or reset, simply select by eigenvalue
-            if self.saddle_order > 0:
-                # For TS search, choose modes with most negative eigenvalues
-                sorted_idx = np.argsort(eigvals)
-                return sorted_idx[:self.saddle_order].tolist()
-            else:
-                # For minimization, no special mode
-                return []
-                
-        # Calculate overlap between target mode from previous step and all current modes
-        target_vec = prev_eigvecs[:, target_mode_idx].reshape(-1, 1)
-        overlaps = np.abs(np.dot(eigvecs.T, target_vec)).flatten()
+        significant_overlaps = np.where(overlaps > self.mixing_threshold)[0]
         
-        # Sort by overlap magnitude (descending)
-        sorted_idx = np.argsort(-overlaps)
+        if len(significant_overlaps) == 0:
+            self.log("No significant mode overlap - resetting mode tracking")
+            self.ts_mode_idx = sorted_indices[0]
+            self.ts_mode_eigvec = eigvecs[:, sorted_indices[0]].copy()
+            return sorted_indices[:self.saddle_order].tolist()
         
-        if self.display_flag:
-            self.log(f"Mode overlaps with previous TS mode: {overlaps[sorted_idx[0]]:.4f}, {overlaps[sorted_idx[1]]:.4f}, {overlaps[sorted_idx[2]]:.4f}")
+        weights = []
+        for idx in significant_overlaps:
+            overlap_weight = overlaps[idx]**2
+            eigval_weight = 1.0 if eigvals[idx] < 0 else 0.1
+            weights.append(overlap_weight * eigval_weight)
         
-        # Return mode with overlap above threshold
-        if overlaps[sorted_idx[0]] > self.overlap_threshold:
-            return [sorted_idx[0]]
+        best_local_idx = np.argmax(weights)
+        best_idx = significant_overlaps[best_local_idx]
         
-        # Consider mode mixing if no single mode has sufficient overlap
-        mixed_modes = []
-        cumulative_overlap = 0.0
+        self.log(f"Mode mixing resolution: selected mode {best_idx} "
+                f"(overlap={overlaps[best_idx]:.4f}, eigenvalue={eigvals[best_idx]:.6f})")
         
-        for idx in sorted_idx:
-            mixed_modes.append(idx)
-            cumulative_overlap += overlaps[idx]**2  # Sum of squares
-            
-            if cumulative_overlap > 0.8:  # 80% coverage
-                break
-                
-        return mixed_modes
+        self.ts_mode_idx = best_idx
+        self.ts_mode_eigvec = eigvecs[:, best_idx].copy()
+        
+        max_indices = [best_idx]
+        if self.saddle_order > 1:
+            remaining = [i for i in sorted_indices if i != best_idx]
+            max_indices.extend(remaining[:self.saddle_order - 1])
+        
+        return max_indices
     
-    def apply_eigenvector_following(self, eigvals, eigvecs, gradient_trans, mode_indices):
+    def _apply_maxstep_constraint(self, move_vector):
         """
-        Apply Eigenvector Following method to handle mixed modes
-        
-        Parameters:
-        eigvals: numpy.ndarray - Current eigenvalues
-        eigvecs: numpy.ndarray - Current eigenvectors
-        gradient_trans: numpy.ndarray - Gradient in eigenvector basis
-        mode_indices: list - Indices of candidate modes
+        Apply maximum step constraint.
         
         Returns:
-        list - Selected mode indices after eigenvector following
+        tuple
+            (constrained_move_vector, step_norm)
         """
-        if not mode_indices or len(mode_indices) <= 1:
-            # No mode mixing, apply standard RSPRFO processing
-            return mode_indices
-            
-        # For mixed modes, build a weighted mode
-        weights = np.zeros(len(eigvals))
-        total_weight = 0.0
-        
-        for idx in mode_indices:
-            # Use inverse of eigenvalue as weight (keep negative values as is)
-            if eigvals[idx] < 0:
-                weights[idx] = abs(1.0 / eigvals[idx])
-            else:
-                # Small weight for positive eigenvalues
-                weights[idx] = 0.01
-                
-            total_weight += weights[idx]
-            
-        # Normalize weights
-        if total_weight > 0:
-            weights /= total_weight
-            
-        # Calculate centroid of mixed modes
-        mixed_mode_idx = np.argmax(weights)
+        maxstep = self.config.get("maxstep")
         
-        self.log(f"Eigenvector following: selected mixed mode {mixed_mode_idx} from candidates {mode_indices}")
-        self.log(f"Selected mode eigenvalue: {eigvals[mixed_mode_idx]:.6f}")
+        if move_vector.size % 3 == 0 and move_vector.size > 3:
+            move_reshaped = move_vector.reshape(-1, 3)
+            step_lengths = np.sqrt(np.sum(move_reshaped**2, axis=1))
+            longest_step = np.max(step_lengths)
+        else:
+            longest_step = np.linalg.norm(move_vector)
         
-        return [mixed_mode_idx]
-    
+        if longest_step > maxstep:
+            scale = maxstep / longest_step
+            move_vector = move_vector * scale
+            self.log(f"Step constrained by maxstep: {longest_step:.6f} -> {maxstep:.6f}")
+        
+        return move_vector, np.linalg.norm(move_vector)
+
     def get_augmented_hessian(self, eigenvalues, gradient_components, alpha):
         """
-        Create the augmented hessian matrix for RFO calculation
+        Create the augmented hessian matrix for RFO calculation.
         
         Parameters:
-        eigenvalues: numpy.ndarray - Eigenvalues for the selected subspace
-        gradient_components: numpy.ndarray - Gradient components in the selected subspace
-        alpha: float - Alpha parameter for RS-RFO
-        
+        eigenvalues : numpy.ndarray
+            Eigenvalues for the selected subspace
+        gradient_components : numpy.ndarray
+            Gradient components in the selected subspace
+        alpha : float
+            Alpha parameter for RS-RFO
+            
         Returns:
-        numpy.ndarray - Augmented Hessian matrix for RFO calculation
+        numpy.ndarray
+            Augmented Hessian matrix for RFO calculation
         """
         n = len(eigenvalues)
         H_aug = np.zeros((n + 1, n + 1))
         
-        # Fill the upper-left block with eigenvalues / alpha
         np.fill_diagonal(H_aug[:n, :n], eigenvalues / alpha)
         
-        # Make sure gradient_components is flattened to the right shape
         gradient_components = np.asarray(gradient_components).flatten()
         
-        # Fill the upper-right and lower-left blocks with gradient components / alpha
         H_aug[:n, n] = gradient_components / alpha
         H_aug[n, :n] = gradient_components / alpha
         
@@ -851,69 +1124,82 @@ class EnhancedRSPRFO:
     
     def solve_rfo(self, H_aug, mode="min", prev_eigvec=None):
         """
-        Solve the RFO equations to get the step
+        Solve the RFO equations to get the step.
         
         Parameters:
-        H_aug: numpy.ndarray - Augmented Hessian matrix
-        mode: str - "min" for energy minimization, "max" for maximization
-        prev_eigvec: numpy.ndarray - Previous eigenvector for consistent direction
-        
+        H_aug : numpy.ndarray
+            Augmented Hessian matrix
+        mode : str
+            "min" for energy minimization, "max" for maximization
+        prev_eigvec : numpy.ndarray
+            Previous eigenvector for consistent direction
+            
         Returns:
-        tuple - (step, eigenvalue, nu parameter, eigenvector)
+        tuple
+            (step, eigenvalue, nu parameter, eigenvector)
         """
         eigvals, eigvecs = np.linalg.eigh(H_aug)
         
         if mode == "min":
             idx = np.argmin(eigvals)
-        else:  # mode == "max"
+        else:
             idx = np.argmax(eigvals)
-            
-        # Check if we need to flip the eigenvector to maintain consistency
+        
         if prev_eigvec is not None:
             try:
-                overlap = np.dot(eigvecs[:, idx], prev_eigvec)
-                if overlap < 0:
-                    eigvecs[:, idx] *= -1
-            except Exception as e:
-                # Handle dimension mismatch or other errors
-                self.log(f"Error in eigenvector consistency check: {str(e)}")
-                # Continue without flipping
-                
+                if prev_eigvec.shape == eigvecs[:, idx].shape:
+                    overlap = np.dot(eigvecs[:, idx], prev_eigvec)
+                    if overlap < 0:
+                        eigvecs[:, idx] *= -1
+            except Exception:
+                pass
+        
         eigval = eigvals[idx]
         eigvec = eigvecs[:, idx]
         
-        # The last component is nu
         nu = eigvec[-1]
         
-        # Add safeguard against very small nu values
-        if abs(nu) < 1e-10:
-            self.log(f"Warning: Very small nu value: {nu}. Using safe value.")
-            nu = np.sign(nu) * max(1e-10, abs(nu))
+        if abs(nu) < 1e-12:
+            self.log(f"Warning: Very small nu={nu:.2e}, using safe value")
+            nu = np.sign(nu) * 1e-12 if nu != 0 else 1e-12
         
-        # The step is -p/nu where p are the first n components of the eigenvector
         step = -eigvec[:-1] / nu
         
         return step, eigval, nu, eigvec
     
     def rfo_model(self, gradient, hessian, step):
         """
-        Estimate energy change based on RFO model
+        Estimate energy change based on RFO model.
         
         Parameters:
-        gradient: numpy.ndarray - Energy gradient
-        hessian: numpy.ndarray - Hessian matrix
-        step: numpy.ndarray - Step vector
-        
+        gradient : numpy.ndarray
+            Energy gradient
+        hessian : numpy.ndarray
+            Hessian matrix
+        step : numpy.ndarray
+            Step vector
+            
         Returns:
-        float - Predicted energy change
+        float
+            Predicted energy change
         """
-        return np.dot(gradient, step) + 0.5 * np.dot(step, np.dot(hessian, step))
+        g = gradient.flatten()
+        s = step.flatten()
+        return np.dot(g, s) + 0.5 * np.dot(s, hessian @ s)
     
     def update_hessian(self, current_geom, current_grad, previous_geom, previous_grad):
         """
-        Update the Hessian using the specified update method.
-        WARNING: This version FORCES the update even if dot_product <= 0,
-        which may lead to numerical instability or crashes.
+        Update the Hessian using the specified update method with curvature checks.
+        
+        Parameters:
+        current_geom : numpy.ndarray
+            Current geometry
+        current_grad : numpy.ndarray
+            Current gradient
+        previous_geom : numpy.ndarray
+            Previous geometry
+        previous_grad : numpy.ndarray
+            Previous gradient
         """
         displacement = np.asarray(current_geom - previous_geom).reshape(-1, 1)
         delta_grad = np.asarray(current_grad - previous_grad).reshape(-1, 1)
@@ -921,136 +1207,157 @@ class EnhancedRSPRFO:
         disp_norm = np.linalg.norm(displacement)
         grad_diff_norm = np.linalg.norm(delta_grad)
         
-        # This is a pre-check from the original code, kept for safety
         if disp_norm < 1e-10 or grad_diff_norm < 1e-10:
-            self.log("Skipping Hessian update due to small changes")
+            self.log("Skipping Hessian update: changes too small")
             return
-            
+        
         dot_product = np.dot(displacement.T, delta_grad)[0, 0]
         
-        # === [IMPROVEMENT 3] Selective Hessian update ===
-        # Uncomment the following lines if should_update_hessian method is implemented
-        # if not self.should_update_hessian(displacement, delta_grad, dot_product):
-        #     return
-        # === [END IMPROVEMENT 3] ===
-        
-        # === [MODIFICATION] Safety check removed per user request ===
-        if dot_product <= 0:
-            self.log(f"WARNING: Forcing Hessian update despite poor alignment (dot_product={dot_product:.6f}).", force=True)
-            self.log("This may cause instability or errors in the update function.", force=True)
-        # =======================================================
-        else:
-            self.log(f"Hessian update: displacement norm={disp_norm:.6f}, gradient diff norm={grad_diff_norm:.6f}, dot product={dot_product:.6f}")
+        curvature_ratio = dot_product / (disp_norm * grad_diff_norm)
+        
+        self.log(f"Hessian update: |disp|={disp_norm:.6f}, |dgrad|={grad_diff_norm:.6f}, "
+                f"dot={dot_product:.6f}, curvature_ratio={curvature_ratio:.4f}")
+        
+        if abs(curvature_ratio) < 0.01:
+            self.log("Warning: Very poor displacement-gradient alignment, proceeding with caution")
         
         method_key_lower = self.hessian_update_method.lower()
         method_name, update_function = self.default_update_method
-        found_method = False
-
+        
         for key, name, func in self.updater_dispatch_list:
             if key in method_key_lower:
                 method_name = name
                 update_function = func
-                found_method = True
                 break
-
-        if not found_method:
-             self.log(f"Unknown Hessian update method: {self.hessian_update_method}. Using auto selection.")
         
-        self.log(f"Hessian update method: {method_name}")
+        self.log(f"Using Hessian update method: {method_name}")
         
         try:
-            delta_hess = update_function(
-                self.hessian, displacement, delta_grad
-            )
-            self.hessian += delta_hess
-            self.hessian = 0.5 * (self.hessian + self.hessian.T)
-            self.log("Hessian update attempted.")
+            old_hessian = self.hessian.copy()
+            
+            delta_hess = update_function(self.hessian, displacement, delta_grad)
+            new_hessian = self.hessian + delta_hess
+            new_hessian = 0.5 * (new_hessian + new_hessian.T)
+            
+            new_eigvals = np.linalg.eigvalsh(new_hessian)
+            
+            n_neg = np.sum(new_eigvals < -1e-8)
+            max_eigval = np.max(np.abs(new_eigvals))
+            
+            if max_eigval > 1e6:
+                self.log(f"Warning: Updated Hessian has very large eigenvalues ({max_eigval:.2e}), "
+                        "reverting to previous Hessian")
+                return
+            
+            if self.saddle_order > 0 and n_neg == 0:
+                self.log(f"Warning: No negative eigenvalues after update (expected {self.saddle_order})")
+            
+            self.hessian = new_hessian
+            self.log(f"Hessian updated successfully ({n_neg} negative eigenvalues)")
             
         except Exception as e:
-            self.log(f"ERROR during forced Hessian update ({method_name}): {e}", force=True)
-            self.log("Hessian may be corrupted. Proceeding with caution.", force=True)
+            self.log(f"Error in Hessian update: {e}")
+            self.log("Keeping previous Hessian")
+    
+    def should_update_hessian(self, displacement, delta_grad, dot_product):
+        """
+        Determine whether to update the Hessian based on quality metrics.
+        
+        Parameters:
+        displacement : numpy.ndarray
+            Geometry displacement vector
+        delta_grad : numpy.ndarray
+            Gradient difference vector
+        dot_product : float
+            Dot product of displacement and gradient difference
+            
+        Returns:
+        bool
+            True if Hessian should be updated
+        """
+        disp_norm = np.linalg.norm(displacement)
+        grad_norm = np.linalg.norm(delta_grad)
+        
+        if disp_norm < 1e-10 or grad_norm < 1e-10:
+            return False
+        
+        cos_angle = dot_product / (disp_norm * grad_norm)
+        
+        if self.saddle_order == 0 and dot_product < 0:
+            self.log(f"Skipping update: negative curvature in minimization (cos={cos_angle:.4f})")
+            return False
+        
+        if abs(cos_angle) < 0.001:
+            self.log(f"Skipping update: nearly orthogonal vectors (cos={cos_angle:.4f})")
+            return False
+        
+        return True
     
     def log(self, message, force=False):
         """
-        Print log message if display flag is enabled or force is True
+        Print log message if display flag is enabled.
         
         Parameters:
-        message: str - Message to display
-        force: bool - If True, display message regardless of display_flag
+        message : str
+            Message to display
+        force : bool
+            If True, display message regardless of display_flag
         """
         if self.display_flag or force:
             print(message)
     
     def set_hessian(self, hessian):
         """
-        Set the Hessian matrix
+        Set the Hessian matrix.
         
         Parameters:
-        hessian: numpy.ndarray - Hessian matrix
+        hessian : numpy.ndarray
+            Hessian matrix
         """
-        self.hessian = hessian
-        return
+        self.hessian = np.asarray(hessian).copy()
+        self.hessian = 0.5 * (self.hessian + self.hessian.T)  # Ensure symmetry
 
     def set_bias_hessian(self, bias_hessian):
         """
-        Set the bias Hessian matrix
+        Set the bias Hessian matrix.
         
         Parameters:
-        bias_hessian: numpy.ndarray - Bias Hessian matrix
+        bias_hessian : numpy.ndarray
+            Bias Hessian matrix
         """
-        self.bias_hessian = bias_hessian
-        return
+        self.bias_hessian = np.asarray(bias_hessian).copy()
+        self.bias_hessian = 0.5 * (self.bias_hessian + self.bias_hessian.T)
     
     def get_hessian(self):
         """
-        Get the current Hessian matrix
+        Get the current Hessian matrix.
         
         Returns:
-        numpy.ndarray - Hessian matrix
+        numpy.ndarray
+            Hessian matrix
         """
         return self.hessian
     
     def get_bias_hessian(self):
         """
-        Get the current bias Hessian matrix
+        Get the current bias Hessian matrix.
         
         Returns:
-        numpy.ndarray - Bias Hessian matrix
+        numpy.ndarray
+            Bias Hessian matrix
         """
         return self.bias_hessian
-        
-    def reset_trust_radius(self):
-        """
-        Reset trust radius to its initial value
-        """
-        self.trust_radius = self.trust_radius_initial
-        self.log(f"Trust radius reset to initial value: {self.trust_radius:.6f}")
-        
-    def set_trust_radius(self, radius):
-        """
-        Manually set the trust radius
-        
-        Parameters:
-        radius: float - New trust radius value
-        """
-        old_value = self.trust_radius
-        self.trust_radius = max(min(radius, self.trust_radius_max), self.trust_radius_min)
-        self.log(f"Trust radius manually set from {old_value:.6f} to {self.trust_radius:.6f}")
-        
-    def get_reduction_ratios(self):
+    
+    def get_shifted_hessian(self):
         """
-        Get the history of reduction ratios
+        Get the eigenvalue-shifted Hessian matrix.
         
         Returns:
-        list - Reduction ratios for each iteration
+        numpy.ndarray
+            Shifted Hessian matrix (or None if not computed)
         """
-        return self.reduction_ratios
+        return self.shifted_hessian
         
-    def get_trust_radius_history(self):
-        """
-        Get the history of trust radius values
-        
-        Returns:
-        list - Trust radius values for each iteration
-        """
-        return self.trust_radius_history
+    def reset_trust_radius(self):
+        self.trust_radius = self.trust_radius_initial
+        self.log(f"Trust radius reset to initial value: {self.trust_radius:.6f}", force=True)