Set keys to set the sobol sampling from the sscha inputfile. (not tested yet). The new inputs for the file are "sobol_sampling"=(bool) and "sobol_scatter"=(float) in "&relax".

Author: diegomartinez2

Modules/Relax.py

@@ -32,6 +32,8 @@
 __RELAX_TARGET_PRESSURE__ = "target_pressure"
 __RELAX_FIXVOLUME__ = "fix_volume"
 __RELAX_BULK_MODULUS__ = "bulk_modulus"
+__RELAX_SOBOL__ = "sobol_sampling"
+__RELAX_SOBOL_SCATTER__ = "sobol_scatter"
 
 __TYPE_SINGLE__ = "sscha"
 __TYPE_RELAX__ = "relax"
@@ -203,6 +205,14 @@ def setup_from_namelist(self, namelist):
         if __RELAX_FIXVOLUME__ in keys:
             self.fix_volume = bool(c_info[__RELAX_FIXVOLUME__])
 
+        # ****Diegom_test****
+        self.sobol = False
+        if __RELAX_SOBOL__ in keys:
+            self.sobol = bool(c_info[__RELAX_SOBOL__])
+
+        self.sobol_scatter = 0.0
+        if __RELAX_SOBOL_SCATTER__ in keys:
+            self.sobol_scatter = np.float64(c_info[__RELAX_SOBOL_SCATTER__])
 
         # Check the allowed keys
         for k in keys:
@@ -257,7 +267,7 @@ 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, sobol_scatter = 0.0):
+              ensemble_loc = None, start_pop = None, sobol = self.sobol, sobol_scramble = False, sobol_scatter = self.sobol_scatter):
         """
         COSTANT VOLUME RELAX
         ====================
@@ -382,7 +392,7 @@ 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, sobol_scatter = 0.0):
+                 cell_relax_algorithm = "sd", fix_volume = False, sobol_scramble = False, sobol_scatter = self.sobol_scatter):
         """
         VARIABLE CELL RELAX
         ====================
@@ -446,7 +456,7 @@ def vc_relax(self, target_press = 0, static_bulk_modulus = 100,
                 Set the optional scrambling of the generated numbers taken from the Sobol sequence.
             sobol_scatter : real (0.0 to 1) (Deafault = 0.0)
                 Set the scatter parameter to displace the Sobol positions randommly.
-                
+
         Returns
         -------
             status : bool