detailed ewald results

matscipy/calculators/ewald/calculator.py

@@ -211,9 +211,9 @@ def determine_nk(charge, cell, acc, a, natoms):
                 [nxmax / cell[0, 0], nymax / cell[1, 1], nzmax / cell[2, 2]]
             )
             scaled_nbk = np.dot(np.array(np.abs(cell)), vector)
-            nxmax = max(1, np.int(scaled_nbk[0]))
-            nymax = max(1, np.int(scaled_nbk[1]))
-            nzmax = max(1, np.int(scaled_nbk[2]))
+            nxmax = max(1, np.int32(scaled_nbk[0]))
+            nymax = max(1, np.int32(scaled_nbk[1]))
+            nzmax = max(1, np.int32(scaled_nbk[2]))
 
         return kmax, np.array([nxmax, nymax, nzmax])
 
@@ -451,7 +451,8 @@ def calculate(self, atoms, properties, system_changes):
             self.reset_kspace(atoms)
 
         super().calculate(atoms, properties, system_changes)
-
+        self.results["real_ewald_en"] = self.results["energy"]
+        self.results["real_ewald_f"] = self.results["forces"]
         nb_atoms = len(atoms)
         charge_n = atoms.get_array("charge")
 
@@ -460,23 +461,28 @@ def calculate(self, atoms, properties, system_changes):
         alpha = self.alpha
 
         # Energy
+
         e_self = self.self_energy(charge_n, alpha)
         e_long = self.kspace_energy(
             charge_n, atoms.get_positions(), atoms.get_volume(), I_l, k_lc
         )
+        self.results["self_ewald_en"] = e_self
+        self.results["kspace_ewald_en"] = e_long
 
         self.results["energy"] += e_self + e_long
         self.results["free_energy"] += e_self + e_long
-
-        # Forces
-        self.results["forces"] += self.first_derivative_kspace(
+        kspace_f = self.first_derivative_kspace(
             charge_n,
             nb_atoms,
             atoms.get_volume(),
             atoms.get_positions(),
             I_l,
             k_lc,
         )
+        # Forces
+        self.results["forces"] += kspace_f
+
+        self.results["kspace_ewald_f"] = kspace_f
 
         # Virial
         self.results["stress"] += (