Merge branch 'new_cluster' of github.com:SSCHAcode/python-sscha into new_cluster

Author: mesonepigreco

Modules/Ensemble.py

@@ -873,7 +873,8 @@ def save_raw(self, root_directory, type_dict = None):
             np.savetxt(os.path.join(root_directory, "coord.raw"), self.xats.reshape((self.N, 3 * nat)))
 
             # Save the box
-            np.savetxt(os.path.join(root_directory, "box.raw"), np.tile(self.current_dyn.structure.unit_cell.ravel(), (self.N, 1)))
+            #Prepare an array with all the unit cells
+            np.savetxt(os.path.join(root_directory, "box.raw"), np.array([s.unit_cell.ravel() for s in self.structures]))
 
             # Save the forces
             np.savetxt(os.path.join(root_directory, "force.raw"), self.forces.reshape((self.N, 3*nat)) * Rydberg)

Modules/SchaMinimizer.py

@@ -1232,7 +1232,25 @@ def finalize(self, verbose = 1):
                                                                     self.__gw_err__[-1] * __RyTomev__))
         print ("Kong-Liu effective sample size = ", self.ensemble.get_effective_sample_size())
         print ()
-        
+
+        # Print the total force on the structure
+        print("Total force on the centroids [eV/A]:")
+        forces, err = self.ensembe.get_average_forces()
+        # Apply the symmetries
+        if not self.neglect_symmetries:
+            qe_sym = CC.symmetries.QE_Symmetry(self.dyn.structure)
+            if self.use_spglib:
+                qe_sym.SetupFromSPGLIB()
+            else:
+                qe_sym.SetupQPoint()
+            qe_sym.SymmetrizeVector(forces)
+            qe_sym.SymmetrizeVector(err)
+            err /= np.sqrt(qe_sym.QE_nsym)
+
+        for i in range(self.dyn.structure.N_atoms):
+            print("{:4d}) {:14.6f}{:14.6f}{:14.6f}  +- {:14.6f}{:14.6f}{:14.6f}".format(*list([i] + list(forces[i, :] * CC.Units.RY_TO_EV) + list(err[i,:] * CC.Units.RY_TO_EV)))
+        print()
+
         if self.ensemble.has_stress and verbose >= 1:
             print ()
             print (" ==== STRESS TENSOR [GPa] ==== ")
@@ -1387,9 +1405,9 @@ def check_stop(self):
             print ()
             print ("The gw gradient satisfy the convergence condition.")
 
-        if self.gradi_op == "gc":
+        if self.gradi_op == "gc" or not self.minim_struct:
             total_cond = gc_cond
-        elif self.gradi_op == "gw":
+        elif self.gradi_op == "gw" or not self.minim_dyn:
             total_cond = gw_cond
         elif self.gradi_op == "all":
             total_cond = gc_cond and gw_cond