Other fix in the load_noncomputed_ensemble

Author: mesonepigreco

Modules/Ensemble.py

@@ -681,6 +681,9 @@ def load(self, data_dir, population, N, verbose = False, load_displacements = Tr
 
 
 
+        if timer:
+            timer.add_timer("Load_all_configurations", time.time() - t_before_for)
+
         if verbose:
             print( "[LOAD ENSEMBLE]: time elapsed for the cycle over the configurations:", time.time() - t_before_for)
 
@@ -692,9 +695,6 @@ def load(self, data_dir, population, N, verbose = False, load_displacements = Tr
             total_energies = np.loadtxt(os.path.join(data_dir, "energies_supercell_population%d.dat" % (population)))
         self.energies = total_energies[:N]
 
-        # Initialize all the auxiliary harmonic quantities for this ensemble
-        self.init()
-
         # Setup the initial weight
         self.rho = np.ones(self.N, dtype = np.float64)
 
@@ -773,6 +773,11 @@ def load_from_calculator_output(self, directory, out_ext = ".pwo", timer=None):
 
         self.u_disps = np.zeros( (self.N, nat_sc * 3), order = "F", dtype = np.float64)
 
+        # Initialize the computation of energy and forces
+        self.force_computed = np.ones(self.N, dtype = bool)
+        self.stress_computed = np.ones(self.N, dtype = bool)
+        self.all_properties = [None] * self.N
+
         # Add a counter to check if all the stress tensors are present
         count_stress = 0
 
@@ -815,16 +820,12 @@ def load_from_calculator_output(self, directory, out_ext = ".pwo", timer=None):
             except:
                 pass
 
-
-        # Initialize the SSCHA quantities
-        self.init()
-
         self.rho = np.ones(self.N, dtype = np.float64)
 
         t1 = time.time()
-        self.q_start = CC.Manipulate.GetQ_vectors(self.structures, dyn_supercell, self.u_disps)
+        # self.q_start = CC.Manipulate.GetQ_vectors(self.structures, dyn_supercell, self.u_disps)
         t2 = time.time()
-        self.current_q = self.q_start.copy()
+        # self.current_q = self.q_start.copy()
 
         if count_stress == self.N:
             self.has_stress = True