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Author: ss0832

multioptpy/optimization.py

@@ -339,8 +339,6 @@ def compute(self, state: OptimizationState):
         state.Model_hess = copy.deepcopy(self.calculator.Model_hess)
         return state
 
-
-
 class ModelFunctionHandler(BasePotentialHandler):
     def __init__(self, calc1, calc2, mf_args, config, file_io, base_dir, force_data):
         super().__init__(config, file_io, base_dir, force_data)
@@ -360,13 +358,11 @@ def __init__(self, calc1, calc2, mf_args, config, file_io, base_dir, force_data)
         self.bitss_geom2_history = []
         self.bitss_ref_geom = None
 
-      
         self.bitss_initialized = False 
 
         if self.is_bitss:
             self._setup_bitss_initialization()
 
- 
     def _load_mf_class(self):
         if self.method_name == "opt_meci": 
             return OptMECI()
@@ -396,7 +392,6 @@ def _setup_bitss_initialization(self):
         if len(self.params) < 1:
             raise ValueError("BITSS requires a reference geometry file path.")
 
-    
         temp_io = FileIO(self.base_dir, self.params[0])
         g_list, _, _ = temp_io.make_geometry_list(self.config.electric_charge_and_multiplicity)
 
@@ -414,19 +409,36 @@ def compute(self, state: OptimizationState):
             n_atoms = len(self.single_element_list)
             geom_1, geom_2 = state.geometry[:n_atoms], state.geometry[n_atoms:]
 
-          
             if not self.bitss_initialized:
                 self.mf_instance = BITSSModelFunction(geom_1, geom_2)
                 self._apply_config_params()
                 self.bitss_initialized = True
         else:
             geom_1 = geom_2 = state.geometry
 
-     
         # State 1
+        # Use config's global charge/mult as default, or parse specific params if implemented differently
+        # Here assuming config has default, but for different states usually params are needed.
+        # Assuming config.electric_charge_and_multiplicity is for state 1, 
+        # and params has info for state 2 if needed.
+        
+        # NOTE: For standard cases, State 1 uses global config.
         e1, g1, ex1 = self._run_calc(self.calc1, geom_1, self.single_element_list, self.config.electric_charge_and_multiplicity, "State1", iter_idx)
+        
         # State 2
-        chg_mult_2 = self.config.electric_charge_and_multiplicity if self.is_bitss else [int(self.params[0]), int(self.params[1])]
+        # Determine Charge/Multiplicity for State 2
+        if self.is_bitss:
+            # BITSS usually keeps same spin/charge for both images (NEB-like) unless specified
+            chg_mult_2 = self.config.electric_charge_and_multiplicity
+        else:
+            # For MECI/Seam, params usually hold [charge2, mult2]
+            # Ensure params are integers
+            if len(self.params) >= 2:
+                chg_mult_2 = [int(self.params[0]), int(self.params[1])]
+            else:
+                # Fallback if not provided (though params usually required for these modes)
+                chg_mult_2 = self.config.electric_charge_and_multiplicity
+
         e2, g2, ex2 = self._run_calc(self.calc2, geom_2, self.single_element_list, chg_mult_2, "State2", iter_idx)
 
         if ex1 or ex2:
@@ -530,7 +542,6 @@ def compute(self, state: OptimizationState):
 
         return state
 
-   
     def _make_block_diag_hess(self, h1, h2):
         d1 = h1.shape[0]
         d2 = h2.shape[0]
@@ -554,9 +565,27 @@ def _run_calc(self, calc_inst, geom, elems, chg_mult, label, iter_idx):
         os.makedirs(run_dir, exist_ok=True)
         old_dir = calc_inst.BPA_FOLDER_DIRECTORY
         calc_inst.BPA_FOLDER_DIRECTORY = run_dir
+        
+        
+        calc_inst.electronic_charge = chg_mult[0]
+        calc_inst.spin_multiplicity = chg_mult[1]
+
         geom_str = self.file_io.print_geometry_list(geom * self.config.bohr2angstroms, elems, chg_mult, display_flag=True)
         inp_path = self.file_io.make_psi4_input_file(geom_str, iter_idx, path=run_dir)
-        e, g, _, ex = calc_inst.single_point(inp_path, [element_number(el) for el in elems], iter_idx, chg_mult, method="")
+        
+   
+        method_str = getattr(calc_inst, "xtb_method", "")
+        if method_str is None:
+            method_str = ""
+
+        e, g, _, ex = calc_inst.single_point(
+            inp_path, 
+            [element_number(el) for el in elems], 
+            iter_idx, 
+            chg_mult, 
+            method=method_str
+        )
+        
         calc_inst.BPA_FOLDER_DIRECTORY = old_dir
         return e, g, ex
 
@@ -568,8 +597,7 @@ def finalize_bitss_trajectory(self):
             for s, g in enumerate(full_seq):
                 f.write(f"{len(g)}\nBITSS_Step {s}\n")
                 for i, atom in enumerate(g):
-                    f.write(f"{self.single_element_list[i]:2s} {atom[0]:12.8f} {atom[1]:12.8f} {atom[2]:12.8f}\n")
-                    
+                    f.write(f"{self.single_element_list[i]:2s} {atom[0]:12.8f} {atom[1]:12.8f} {atom[2]:12.8f}\n")              
 
 class ONIOMHandler(BasePotentialHandler):
     """