Relaxation of Molecular Charges - v0.0.1

diceplayer/DPpack/Environment/Molecule.py

@@ -234,6 +234,11 @@ class Molecule:
 
         return position
 
+    def updateCharges(self, charges: List[float]) -> None:
+        
+        for i, atom in enumerate(self.atom):
+            atom.chg = charges[i]
+
     def update_hessian(
         self,
         step: np.ndarray,
@@ -418,4 +423,4 @@ class Molecule:
                         dz = atom1.rz - atom2.rz
                         distances.append(math.sqrt(dx**2 + dy**2 + dz**2))
 
-        return min(distances)
+        return min(distances)

diceplayer/DPpack/Environment/System.py

@@ -222,3 +222,23 @@ class System:
                     symbol, atom.rx, atom.ry, atom.rz
                 )
             )
+
+    def printChargesAndDipole(self, cycle: int, fh: TextIO) -> None:
+        """
+        Print the charges and dipole of the molecule in the Output file
+
+        Args:
+            cycle (int): Number of the cycle
+            fh (TextIO): Output file
+        """
+
+        fh.write("Cycle # {}\n".format(cycle))
+        fh.write("Number of site: {}\n".format(len(self.molecule[0].atom)))
+
+        chargesAndDipole = self.molecule[0].charges_and_dipole()
+
+        fh.write(
+            "{:>10.6f}  {:>10.6f}  {:>10.6f}  {:>10.6f}  {:>10.6f}\n".format(
+                chargesAndDipole[0], chargesAndDipole[1], chargesAndDipole[2], chargesAndDipole[3], chargesAndDipole[4]
+            )
+        )