Added Sobol Scatter index

Author: diegomartinez2

Modules/Ensemble.py

@@ -1032,7 +1032,7 @@ def init_from_structures(self, structures):
         self.force_computed = np.zeros(self.N, dtype = bool)
 
 
-    def generate(self, N, evenodd = True, project_on_modes = None, sobol = False, sobol_scramble = False):
+    def generate(self, N, evenodd = True, project_on_modes = None, sobol = False, sobol_scramble = False, sobol_scatter = 0.0):
         """
         GENERATE THE ENSEMBLE
         =====================
@@ -1068,7 +1068,7 @@ class is created.
 
         structures = []
         if evenodd:
-            structs = self.dyn_0.ExtractRandomStructures(N // 2, self.T0, project_on_vectors = project_on_modes, lock_low_w = self.ignore_small_w, sobol = sobol, sobol_scramble = sobol_scramble)  # normal Sobol generator****Diegom_test****
+            structs = self.dyn_0.ExtractRandomStructures(N // 2, self.T0, project_on_vectors = project_on_modes, lock_low_w = self.ignore_small_w, sobol = sobol, sobol_scramble = sobol_scramble, sobol_scatter = sobol_scatter)  # normal Sobol generator****Diegom_test****
 
 
 
@@ -1079,7 +1079,7 @@ class is created.
                 new_s.coords = super_struct.coords - new_s.get_displacement(super_struct)
                 structures.append(new_s)
         else:
-            structures = self.dyn_0.ExtractRandomStructures(N, self.T0, project_on_vectors = project_on_modes, lock_low_w = self.ignore_small_w, sobol = sobol, sobol_scramble = sobol_scramble)  # normal Sobol generator****Diegom_test****
+            structures = self.dyn_0.ExtractRandomStructures(N, self.T0, project_on_vectors = project_on_modes, lock_low_w = self.ignore_small_w, sobol = sobol, sobol_scramble = sobol_scramble, sobol_scatter = sobol_scatter)  # normal Sobol generator****Diegom_test****
 
 
         # Enforce all the processors to share the same structures

Modules/Relax.py

@@ -257,7 +257,7 @@ def setup_custom_functions(self, custom_function_pre = None,
 
 
     def relax(self, restart_from_ens = False, get_stress = False,
-              ensemble_loc = None, start_pop = None, sobol = False, sobol_scramble = False):
+              ensemble_loc = None, start_pop = None, sobol = False, sobol_scramble = False, sobol_scatter = 0.0):
         """
         COSTANT VOLUME RELAX
         ====================
@@ -328,7 +328,7 @@ def relax(self, restart_from_ens = False, get_stress = False,
             self.minim.ensemble.dyn_0 = self.minim.dyn.Copy()
 
             if pop != start_pop or not restart_from_ens:
-                self.minim.ensemble.generate(self.N_configs, sobol = sobol, sobol_scramble = sobol_scramble)
+                self.minim.ensemble.generate(self.N_configs, sobol = sobol, sobol_scramble = sobol_scramble, sobol_scatter = sobol_scatter)
 
                 # Compute energies and forces
                 self.minim.ensemble.compute_ensemble(self.calc, get_stress,
@@ -380,7 +380,7 @@ def relax(self, restart_from_ens = False, get_stress = False,
     def vc_relax(self, target_press = 0, static_bulk_modulus = 100,
                  restart_from_ens = False,
                  ensemble_loc = None, start_pop = None, stress_numerical = False,
-                 cell_relax_algorithm = "sd", fix_volume = False, sobol = False, sobol_scramble = False):
+                 cell_relax_algorithm = "sd", fix_volume = False, sobol = False, sobol_scramble = False, sobol_scatter = 0.0):
         """
         VARIABLE CELL RELAX
         ====================
@@ -543,7 +543,7 @@ def vc_relax(self, target_press = 0, static_bulk_modulus = 100,
             # Generate the ensemble
             self.minim.ensemble.dyn_0 = self.minim.dyn.Copy()
             if pop != start_pop or not restart_from_ens:
-                self.minim.ensemble.generate(self.N_configs, sobol=sobol, sobol_scramble = sobol_scramble)
+                self.minim.ensemble.generate(self.N_configs, sobol=sobol, sobol_scramble = sobol_scramble, sobol_scatter = sobol_scatter)
 
                 # Save also the generation
                 #if ensemble_loc is not None and self.save_ensemble: