Merge branch 'master' of https://github.com/SSCHAcode/python-sscha into new/flare-interface

Author: bastonero

Modules/Ensemble.py

@@ -4334,7 +4334,57 @@ def set_otf(
         self.train_hyps = train_hyps
 
 
+
+
+
+# ------------------------------------------------------------------------------
+def load_ensemble_bin(directory, population, temperature, nqirr=-1):
+    """
+    Load the ensemble from the given directory. This subroutine automatically initializes the ensemble
+    and avoids the hursle of having to define and initialize a dynamical matrix before loading the ensemble.
+
+
+    Parameters
+    ----------
+        - directory : string
+            Path to the directory where the ensemble is located
+        - population : Int
+            The index of the ensemble
+        - temperature : Float
+            The temperature for the ensemble
+        - nqirr : Int
+            The number of irreducible points of the dynamical matrix.
+            If not provided (or negative), it is inferred from the files.
+
+    Returns
+    -------
+        - ensemble : Ensemble()
+            The Ensemble object.
+    """
+
+    # Get the generated dyn
+    generated_name = os.path.join(directory, "dyn_gen_pop%d_" % population)
+
+    # Infer the nqirr if not provided
+    if nqirr < 0:
+        nqirr = len([x for x in os.listdir(directory) if x.startswith("dyn_gen_pop%d_" % population)])
+        if os.path.exists(generated_name + "0"):
+            nqirr -= 1
+
+    # Load the dynamical matrix
+    dyn = CC.Phonons.Phonons(generated_name, nqirr)
+
+    # Check if nqirr was correct
+    assert np.prod(dyn.GetSupercell()) == len(dyn.dynmats), "Error, the value of nqirr = {} is wrong. Check wether you specified the correct value.".format(nqirr)
+
+    ensemble = Ensemble(dyn, temperature)
+    ensemble.load_bin(directory, population)
+
+    return ensemble
+
+
 #-------------------------------------------------------------------------------
+
 def _wrapper_julia_get_upsilon_q(*args, **kwargs):
     """Worker function, just for testing"""
     return julia.Main.get_upsilon_fourier(*args, **kwargs)

Modules/Minimizer.py

@@ -224,6 +224,9 @@ def run_step(self, gradient, kl_new):
             # Enlarge the step
             if not self.fixed_step:
                 self.step *= self.increment_step
+            
+            # Perform the minimization step for new direction
+            self.current_x = self.old_x - self.step * self.direction
         else:
             # Proceed with the line minimization
 
@@ -243,14 +246,16 @@ def run_step(self, gradient, kl_new):
                     print("Step too large (scalar = {} | kl_ratio = {}), reducing to {}".format(scalar, kl_ratio, self.step))
                     #print("Direction: ", self.direction)
                     #print("Gradient: ", gradient)
+                
+                # Try again with reduced step
+                self.current_x = self.old_x - self.step * self.direction
             else:
                 # The step is good, therefore next step perform a new direction
                 self.new_direction = True
                 if self.verbose:
                     print("Good step found with {}, try increment".format(self.step))
-
-        # Perform the minimiziation step
-        self.current_x = self.old_x - self.step * self.direction
+                # DO NOT update current_x - we accept the current position
+                # (current_x was already updated in the previous step)
 
 
     def update_dyn(self, new_kl_ratio, dyn_gradient, structure_gradient = None):

Modules/SchaMinimizer.py

@@ -964,11 +964,11 @@ def print_info(self):
         print (" supercell size = ", " ".join([str(x) for x in self.ensemble.supercell]))
 
         # Get the current frequencies
-        w, pols = self.dyn.GenerateSupercellDyn(self.ensemble.supercell).DyagDinQ(0)
+        w, pols = self.dyn.DiagonalizeSupercell()#self.dyn.GenerateSupercellDyn(self.ensemble.supercell).DyagDinQ(0)
         w *= __RyToCm__
 
         # Get the starting frequencies
-        w0, p0 = self.ensemble.dyn_0.GenerateSupercellDyn(self.ensemble.supercell).DyagDinQ(0)
+        w0, p0 = self.ensemble.dyn_0.DiagonalizeSupercell()
         w0 *= __RyToCm__
 
         print ()

Modules/__init__.py

@@ -5,4 +5,4 @@
 """
 
 
-__all__ = ["Ensemble", "SchaMinimizer"]
+__all__ = ["Ensemble", "SchaMinimizer", "cli"]