From 4da3ea5427056970ffd056bf5b7304ff915751f9 Mon Sep 17 00:00:00 2001 From: martinachondo Date: Wed, 26 Jun 2024 18:09:21 -0400 Subject: [PATCH] dimensionless nonlinear --- xppbe/Model/Equations.py | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/xppbe/Model/Equations.py b/xppbe/Model/Equations.py index 4519af6..1ca467b 100644 --- a/xppbe/Model/Equations.py +++ b/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