dimensionless nonlinear

xppbe/Model/Equations.py

@@ -173,6 +173,11 @@ def get_solvation_energy(self,model):
 class Equations_utils():
 
     DTYPE = 'float32'
+    qe = tf.constant(1.60217663e-19, dtype=DTYPE)
+    eps0 = tf.constant(8.8541878128e-12, dtype=DTYPE)     
+    kb = tf.constant(1.380649e-23, dtype=DTYPE)              
+    Na = tf.constant(6.02214076e23, dtype=DTYPE)
+    ang_to_m = tf.constant(1e-10, dtype=DTYPE)
 
     def __init__(self, PBE, domain_properties, field):
 
@@ -233,7 +238,7 @@ class Non_Linear(Equations_utils):
     def __init__(self, *args, **kwargs):
         super().__init__(*args,**kwargs)
         self.epsilon = self.epsilon_2
-        self.T_adim = self.T*self.PBE.eps0*self.PBE.ang_to_m*self.PBE.kb/self.PBE.qe**2
+        self.T_adim = self.T*self.eps0*self.ang_to_m*self.kb/self.qe**2
 
     def get_r(self,mesh,model,X,SU,flag):
         x,y,z = X