Added the test for the gradient

Author: mesonepigreco

Modules/SchaMinimizer.py

@@ -474,6 +474,8 @@ def minimization_step(self, custom_function_gradient = None):
             is_diag_ok = True
             self.minimizer.update_dyn(new_kl_ratio, dyn_grad, struct_grad)
 
+            
+
             # Get the new dynamical matrix and strucure after the step
             new_dyn, new_struct = self.minimizer.get_dyn_struct()
 

tests/test_gradient_evolution/test_relax.py

@@ -0,0 +1,56 @@
+# -*- coding: utf-8 -*-
+from __future__ import print_function
+from __future__ import division
+
+import sys, os
+import numpy as np
+import cellconstructor as CC
+import cellconstructor.Phonons
+
+import sscha, sscha.Ensemble
+import sscha.SchaMinimizer
+
+"""
+This test makes a simple relaxation of the sample ensemble
+provided within this distribution
+"""
+
+def test_gradient_comparison(verbose = False):
+    total_path = os.path.dirname(os.path.abspath(__file__))
+    os.chdir(total_path)
+
+    DATA_PATH = "../../Examples/ensemble_data_test/"
+
+    dyn_start = CC.Phonons.Phonons(os.path.join(DATA_PATH, "dyn"))
+
+
+    # Perform the minimization
+    ens = sscha.Ensemble.Ensemble(dyn_start, 0, dyn_start.GetSupercell())
+    ens.load(DATA_PATH, 2, 1000)
+
+    minim = sscha.SchaMinimizer.SSCHA_Minimizer(ens)
+    minim.minim_struct = True
+    minim.min_step_dyn = 0.5
+    minim.min_step_struc = 0.5
+    minim.meaningful_factor = 1e-10
+    minim.max_ka = 5
+
+    ka = 0
+    def compare_gradients(dyn_grad, struct_grad):
+        if not os.path.exists("grad_{}.dat".format(ka)):
+            np.savetxt("grad_{}.dat".format(ka), dyn_grad[0,:,:])
+        else:
+            correct_grad = np.loadtxt("grad_{}.dat".format(ka))
+            diff = np.max(np.abs(dyn_grad - correct_grad))
+            print("KA = {} | difference = {}".format(ka, diff))
+            
+
+    
+    minim.init()
+    minim.run(custom_function_gradient = compare_gradients)
+    minim.finalize()
+
+    
+
+if __name__ == "__main__":
+    test_gradient_comparison(True)

tests/test_simple_relax/test_relax.py

@@ -69,7 +69,7 @@ def test_simple_relax(verbose = False):
     minim.min_step_struc = 0.5
     minim.meaningful_factor = 1e-10
     minim.init()
-    minim.run(verbose = 0)
+    minim.run()
     minim.finalize()
 
     # Check the differences in the atomic positions