Revert "Removed conflicting file"

This reverts commit 952de96.

Author: mesonepigreco

tests/test_simple_relax/test_relax.py

@@ -0,0 +1,98 @@
+# -*- 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_update_weights(verbose = False):
+    total_path = os.path.dirname(os.path.abspath(__file__))
+    os.chdir(total_path)
+
+    rho_final = np.loadtxt("final_rho.dat")
+    DATA_PATH = "../../Examples/ensemble_data_test/"
+
+    dyn_start = CC.Phonons.Phonons(os.path.join(DATA_PATH, "dyn"))
+    dyn_target = CC.Phonons.Phonons(os.path.join(DATA_PATH, "dyn1_population2"), full_name = True)
+
+    # Perform the minimization
+    ens = sscha.Ensemble.Ensemble(dyn_start, 0, dyn_start.GetSupercell())
+    ens.load(DATA_PATH, 2, 1000)
+
+    #Update the ensemble
+    ens.update_weights(dyn_target, 0)
+
+    delta_rho = np.max(np.abs(ens.rho - rho_final))
+    EPS = 1e-7
+    
+    if verbose:
+        print("Maximum difference on rho:", delta_rho)
+
+        if delta_rho > EPS:
+            print("Python RHO:")
+            print(ens.rho)
+            
+    assert delta_rho < 2e-5
+
+def test_simple_relax(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"))
+
+    # We do not use the dyn1_population2 matrix (the fortran one) because it seems it has problem with the wyckoff minimization.
+    # It is printing the structure slightly displaced
+    dyn_target = CC.Phonons.Phonons(os.path.join(DATA_PATH, "dyn1_population2"), full_name = True)
+
+    
+    
+
+    # 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.init()
+    minim.run()
+    minim.finalize()
+
+    # Check the differences in the atomic positions
+    delta_s = np.max(np.abs(dyn_target.structure.coords - minim.dyn.structure.coords))
+    starting_delta_s = np.max(np.abs(minim.dyn.structure.coords - dyn_start.structure.coords))
+    starting_delta = np.max(np.abs(minim.dyn.dynmats[0] - dyn_start.dynmats[0]))
+    
+    
+    # Compare the final dynamical matrices
+    delta = np.max(np.abs(dyn_target.dynmats[0] - minim.dyn.dynmats[0]))
+
+    if verbose:
+        print("The difference with the original struct is {}".format(starting_delta_s))
+        print("The difference on the structure is {}".format(delta_s))
+        print("The difference on the original FC is {}".format(starting_delta))
+        print("The difference on FC is {}".format(delta))
+        
+    EPS = 1e-5
+    assert delta_s < EPS, "Error, the structure is displaced by {} > {}".format(delta_s, EPS)
+    assert delta < EPS, "Error, the difference is: {} > {}".format(delta, EPS)
+
+
+
+if __name__ == "__main__":
+    test_update_weights(True)
+    test_simple_relax(True)