(RB) Added Functions:

- getPotentialJumpFromDipoleMomentPerMolecule
- addDipoleHomogeneousSystem

sample/helpers/MixedSampleHelper.py

@@ -16,6 +16,8 @@
 #
 #    If you are using this software for scientific purposes, please cite it as:
 #    L Hoermann et al., Computer Physics Communications (2019), 143-155 
+
+
 import numpy as np
 import matplotlib.pyplot as plt
 import os
@@ -253,6 +255,30 @@ class MixedSampleHelper:
         return dipolmoment_per_Molecule_eAnstrom_i
         
         
+    def getPotentialJumpFromDipoleMomentPerMolecule(self, DipolePerMolecule_eA_i, geo_i, hash_i):
+        """
+        returns potentialjump_i  [eV]
+        DipolePerMolecule_eA_i .. the dipole moment per molecule in [e*Angstrom]
+        """
+
+        AreaAngstrom_i = np.linalg.norm(  np.cross(geo_i.lattice_vectors[0] ,geo_i.lattice_vectors[1]) ) 
+        Nmol_i = ( len(hash_i)-4 ) /2
+
+        
+        potentialjump_eV_i = - 180.8 * (DipolePerMolecule_eA_i * Nmol_i)  / AreaAngstrom_i
+        
+        #print('Nmol_i: ',Nmol_i)
+        #print('AreaAngstrom_i: ', AreaAngstrom_i)
+        #print('potentialjump_i: ',potentialjump_i)
+
+
+        return potentialjump_eV_i
+            
+            
+            
+            
+
+
     def addDipole2Molecules( self,
                             proj,
                             CalculationsPathsList ,
@@ -327,6 +353,107 @@ class MixedSampleHelper:
                                                    property_key=property_key_potential_jump)
         
         return dipole_config_set, dipole_values, potentialjump_values
+
+
+
+    def addDipoleHomogeneousSystem( self,
+                            proj,
+                            CalculationsPathsList ,
+                            property_key_dipole,
+                            property_key_potential_jump='PotentialJump'):
+    
+    
+    
+    
+
+        dipole_config_set = sample.ConfigurationSet(proj)
+        failcounter=0
+
+        for folder_i in CalculationsPathsList:
+            
+            print('folder_i: ', folder_i)
+        #folder_i = all_calcpathnames[400]
+
+            aimsout_i = AIMSOutput(os.path.join(folder_i,'aims.out'))
+            geo_i = aimsout_i.getGeometryFile()
+            #geo_i.visualize()
+            #plt.show()
+
+            hash_i = getHashFromGeometry.getHash(geometry_file=geo_i, 
+                                                        geometries=proj.getLocalGeometries(),
+                                                        substrate=proj.getSubstrate() )
+
+            print('hash_i: ', hash_i)
+
+
+
+            ### check if isslab ##########
+            Nmol_i = ( len(hash_i)-4 ) /2
+            if Nmol_i>0:
+                isslab_i = False
+            else:
+                isslab_i =True
+            print('isslab_i: ', isslab_i)
+
+
+
+            if isslab_i == False and aimsout_i.calculationExitedNormally():
+
+                print('folder_i: ',folder_i)
+
+                    # get the potential jump from aimsout file
+                potentialjump_i = aimsout_i.getPotentialJump()
+                print('potentialjump_i: ',potentialjump_i)
+
+                #get the dipolemoment per molecule
+                dipolmoment_per_Molecule_eAnstrom_i = \
+                self.getDipoleMomentPerMoleculeFromPotentialJump(potentialjump_i, geo_i, hash_i)
+                print('dipolmoment_per_Molecule_eAnstrom_i: ',dipolmoment_per_Molecule_eAnstrom_i)
+                print('')
+
+
+                dipole_config_set.add(hash_i)
+                proj.addProperty(hashes=[hash_i], 
+                                 values=[dipolmoment_per_Molecule_eAnstrom_i], 
+                                 property_key=property_key_dipole)
+                                 
+                proj.addProperty(hashes=[hash_i], 
+                                 values=[potentialjump_i], 
+                                 property_key=property_key_potential_jump)
+                                 
+
+        dipole_values =  proj.getProperty(hashes=dipole_config_set.hashes(), 
+                                                   property_key=property_key_dipole)
+                                                   
+        potentialjump_values = proj.getProperty(hashes=dipole_config_set.hashes(), 
+                                                   property_key=property_key_potential_jump)
+        
+        return dipole_config_set, dipole_values, potentialjump_values
+
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