Relaxation of Molecular Charges - v0.0.1

2022-08-12 09:17:37 -03:00
parent ab996196d4
commit 6fcdb0919f
9 changed files with 274 additions and 289 deletions
--- a/diceplayer/DPpack/Environment/Molecule.py
+++ b/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)