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Author: ss0832

multioptpy/interface.py

@@ -324,6 +324,7 @@ def mdparser(parser):
     parser.add_argument("-order", "--saddle_order", type=int, default=0, help='optimization for (n-1)-th order saddle point (Newton group of opt method (RFO) is only available.) (ex.) [order (0)]')
     parser.add_argument('-cmds','--cmds', help="apply classical multidimensional scaling to calculated approx. reaction path.", action='store_true')
     parser.add_argument("-xtb", "--usextb",  type=str, default="None", help='use extended tight bonding method to calculate. default is GFN2-xTB (ex.) GFN1-xTB, GFN2-xTB ')
+    parser.add_argument("-sqm1", "--sqm1", action='store_true', help='use experimental semiempirical method based on GFN0-xTB to calculate. default is not using semiempirical method.')
     parser.add_argument("-ct", "--change_temperature",  type=str, nargs="*", default=[], help='change temperature of thermostat (defalut) No change (ex.) [1000(time), 500(K) 5000(time), 1000(K)...]')
     parser.add_argument("-cc", "--constraint_condition", nargs="*", type=str, default=[], help="apply constraint conditions for optimazation (ex.) [[(dinstance (ang.)), (atom1),(atom2)] [(bond_angle (deg.)), (atom1),(atom2),(atom3)] [(dihedral_angle (deg.)), (atom1),(atom2),(atom3),(atom4)] ...] ")
     parser.add_argument("-os", "--othersoft",  type=str, default="None", help='use other QM software. default is not using other QM software. (require python module, ASE (Atomic Simulation Environment)) (ex.) orca, gaussian, gamessus, mace_mp etc.')

multioptpy/moleculardynamics.py

@@ -112,6 +112,7 @@ def __init__(self, args):
         self.alpb_solv_model = args.alpb_solv_model
         self.software_path_file = args.software_path_file
         self.dft_grid = int(args.dft_grid)
+        self.sqm1 = args.sqm1
         return
 
 
@@ -163,6 +164,9 @@ def md(self):
         os.makedirs(self.BPA_FOLDER_DIRECTORY, exist_ok=True)
         if self.args.pyscf:
             from multioptpy.Calculator.pyscf_calculation_tools import Calculation
+        elif self.args.sqm1:
+            from multioptpy.Calculator.sqm1_calculation_tools import Calculation    
+        
         elif self.args.othersoft != "None":
             if self.args.othersoft.lower() == "lj":
                 from multioptpy.Calculator.lj_calculation_tools import Calculation

multioptpy/optimization.py

@@ -721,8 +721,6 @@ def _import_calculation_module(self):
             from multioptpy.Calculator.pyscf_calculation_tools import Calculation
         elif self.args.sqm1:
             from multioptpy.Calculator.sqm1_calculation_tools import Calculation
-            
-        
         elif self.args.othersoft and self.args.othersoft != "None":
             if self.args.othersoft.lower() == "lj":
                 from multioptpy.Calculator.lj_calculation_tools import Calculation