Initial Polarization Process

crystalpol/shared/config/config.py

@@ -10,6 +10,7 @@ class Config:
 
     n_procs: int = 1
     pop: str = "chelpg"
+    charge_tolerance = 0.02
     comment: str = "crystalpol"
     simulation_dir = "simfiles"
     mult: list = \

crystalpol/shared/system/crystal.py

@@ -34,6 +34,9 @@ class Crystal:
         else:
             self.cells.append(cell)
 
+    def get_number_of_charges(self):
+        return len(self.cells[0][0])
+
     def _is_valid_cell(self, cell: List[Molecule]) -> bool:
         if len(cell) == len(self.structure):
             for i, molecule in enumerate(cell):

crystalpol/shared/system/molecule.py

@@ -28,12 +28,7 @@ class Molecule:
     __slots__ = (
         'mol_name',
         'atoms',
-        'position',
-        'energy',
-        'gradient',
-        'hessian',
-        'total_mass',
-        'com'
+        'position'
     )
 
     def __init__(self, mol_name: str) -> None:
@@ -51,6 +46,9 @@ class Molecule:
         for atom in self.atoms:
             yield atom
 
+    def __len__(self):
+        return len(self.atoms)
+
     def add_atom(self, a: Atom) -> None:
         """
         Adds Atom instance to the molecule.