pwtools.eos.ExternEOS.fit¶
- ExternEOS.fit(*args, **kwargs)[source]¶
Fit E-V data (self.energy, self.volume).
- After calling fit(), these attrs are available:
- self.ev : 2d array (N,2) [volume [Ang^3], energy E(V) [eV] ]self.pv : 2d array (N,2) [volume [Ang^3], pressure P(V) [GPa]]self.bv : 2d array (N,2) [volume [Ang^3], bulk modulus B(V) [GPa]]self.spl_ev : Spline thru E(V)self.spl_pv : Spline thru P(V)self.spl_bv : Spline thru B(V)