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Author: ss0832

multioptpy/interface.py

@@ -198,6 +198,7 @@ def __call__(self, parser, namespace, values, option_string=None):
     parser.add_argument("-press", "--pressure",  type=float, default='101325', help='pressure to calculate thermochemistry (Unit: Pa) (default: 101325Pa)')
     parser.add_argument("-negeigval", "--detect_negative_eigenvalues", help="Detect negative eigenvalues in the Hessian matrix at ITR. 0 if you calculate exact hessian (-fc >0). If negative eigenvalues are not detected and saddle_order > 0, the optimization is stopped.", action='store_true')
     parser.add_argument("-mf", "--model_function", nargs="*",  type=str, default=[], help='minimize model function(ex.) [[model function type (seam, avoid, conical etc.)] [electronic charge] [spin multiplicity]] ')
+    parser.add_argument('-nosymm','--no_symmetry_analyzer', help="Do not apply the symmetry analyzer after convergence. (Treat as C1 symmetry)", action='store_true')
 
     return parser
 

multioptpy/optimization.py

@@ -101,6 +101,7 @@ def __init__(self, args):
         self.spin_multiplicity = args.spin_multiplicity
         self.electronic_charge = args.electronic_charge
         self.model_function = args.model_function
+        self.no_symmetry_analyzer = args.no_symmetry_analyzer
 
 
 
@@ -2382,7 +2383,10 @@ def _finalize_optimization(
         self.state.final_bias_energy = B_e
 
         if not exit_flag:
-            self.symmetry = analyze_symmetry(self.element_list, self.state.final_geometry)
+            if self.config.no_symmetry_analyzer:
+                self.symmetry = "C1"
+            else:
+                self.symmetry = analyze_symmetry(self.element_list, self.state.final_geometry)
             self.state.symmetry = self.symmetry
             with open(self.BPA_FOLDER_DIRECTORY + "symmetry.txt", "w") as f:
                 f.write(f"Symmetry of final structure: {self.symmetry}")