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Author: ss0832

multioptpy/Optimizer/crsirfo.py

@@ -53,7 +53,7 @@ def run(self, geom_num_list, B_g, pre_B_g=[], pre_geom=[], B_e=0.0, pre_B_e=0.0,
             self.prev_geometry = None
             self.prev_gradient = None
             self.prev_energy = None
-            self.converged = False
+            self.proj_grad_converged = False
             self.iteration = 0
             self.Initialization = False
 
@@ -109,7 +109,7 @@ def run(self, geom_num_list, B_g, pre_B_g=[], pre_geom=[], B_e=0.0, pre_B_e=0.0,
         # Don't try to calculate RFO step, it will be numerically unstable.
         if grad_sub_norm < self.gradient_norm_threshold:
             self.log(f"*** CONVERGED in Subspace (Grad: {grad_sub_norm:.6e}) ***", force=True)
-            self.converged = True
+            self.proj_grad_converged = True
 
             # Reset history to clean state
             self.prev_geometry = geom_num_list

multioptpy/optimization.py

@@ -1017,7 +1017,7 @@ def check_convergence(self, state, displacement_vector, optimizer_instances):
             return True, max_displacement_threshold, rms_displacement_threshold
 
         for opt in optimizer_instances:
-            if getattr(opt, 'converged', False):
+            if getattr(opt, 'proj_grad_converged', False):
                 return True, max_displacement_threshold, rms_displacement_threshold