Remove unused q_start and current_q arrays from Ensemble

These two arrays (N_configs x 3*nat_sc float64 each) were allocated
in Ensemble.__init__ but never read anywhere in the active codebase.
All usages were commented out after the weight-update code was refactored
to use the uYu direct computation instead of the old get_gaussian_weight
Fortran path.

For a typical simulation (N=20000, nat_sc=320, 4x4x4 supercell),
this saves ~293 MB of persistent memory per ensemble.

Author: mesonepigreco

Modules/Ensemble.py

@@ -235,10 +235,6 @@ def __init__(self, dyn0, T0, supercell = None, **kwargs):
         self.supercell_structure = super_struct
         self.itau = itau + 1
 
-        # To avoid to recompute each time the same variables store something usefull here
-        self.q_start = np.zeros( (self.N, Nsc * 3))
-        self.current_q = np.zeros( (self.N, Nsc * 3))
-
         self.q_opposite_index = None
 
         # Store also the displacements
@@ -709,11 +705,6 @@ def load(self, data_dir, population, N, verbose = False, load_displacements = Tr
         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)
-        t2 = time.time()
-        #self.current_q = self.q_start.copy()
-
         p_count = np.sum(self.stress_computed.astype(int))
         if p_count > 0:
             self.has_stress = True
@@ -832,11 +823,6 @@ def load_from_calculator_output(self, directory, out_ext = ".pwo", timer=None):
 
         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)
-        t2 = time.time()
-        # self.current_q = self.q_start.copy()
-
         if count_stress == self.N:
             self.has_stress = True
         else:
@@ -1797,21 +1783,13 @@ def update_weights_fourier(self, new_dynamical_matrix, newT, timer=None):
 
 
 
-        # Convert the q vectors in the Hartree units
-        #old_q = self.q_start * np.sqrt(np.float64(2)) * __A_TO_BOHR__
-        #new_q = self.current_q * np.sqrt(np.float64(2)) * __A_TO_BOHR__
-
-
-        #t1 = time.time()
-        #self.rho = SCHAModules.stochastic.get_gaussian_weight(new_q, old_q, new_a, old_a)
-        #t2 = time.time()
-
         if __DEBUG_RHO__:
             print( " ==== [UPDATE RHO DEBUGGING] ==== ")
             print( " INPUT INFO: ")
             np.savetxt("rho_%05d.dat" % self.__debug_index__, self.rho)
             print( " rho saved in ", "rho_%05d.dat" % self.__debug_index__)
 
+
         # Get the two covariance matrix
         t1 = time.time()
         Y_qspace_new = julia.Main.get_upsilon_fourier(
@@ -2020,15 +1998,6 @@ def update_weights(self, new_dynamical_matrix, newT, update_q = False, timer=Non
 
 
 
-        # Convert the q vectors in the Hartree units
-        #old_q = self.q_start * np.sqrt(np.float64(2)) * __A_TO_BOHR__
-        #new_q = self.current_q * np.sqrt(np.float64(2)) * __A_TO_BOHR__
-
-
-        #t1 = time.time()
-        #self.rho = SCHAModules.stochastic.get_gaussian_weight(new_q, old_q, new_a, old_a)
-        #t2 = time.time()
-
         if __DEBUG_RHO__:
             print( " ==== [UPDATE RHO DEBUGGING] ==== ")
             print( " INPUT INFO: ")
@@ -3121,9 +3090,6 @@ def get_average_stress(self):
 
 #         #n_modes = len(w)
 
-#         # Convert the q vector into Ha units
-#         q_new = np.array(self.current_q, dtype = np.float64) * np.sqrt(2) * __A_TO_BOHR__
-
 #         # Get the ityp variable
 #         #ityp = self.current_dyn.structure.get_atomic_types()