1 #Saving the wave function as a .Cube file
   2 #This does unfortunately only work for cubic unit cells. You should use VTK to plot wave functions in non cubic unit cells
   3 
   4 import os
   5 from Dacapo import Dacapo
   6 from ASE import Atom, ListOfAtoms
   7 from ASE.IO.Cube import WriteCube
   8 atoms=Dacapo.ReadAtoms('filename')
   9 calc=atoms.GetCalculator()
  10 for band in range(6):  
  11  wavefunction_array=calc.GetWaveFunctionArray(band=band)
  12  #The wave function cube file is written as the density array, with the only difference being that we include the phase of the wave function as either + or - so that wave functions with opposite phases have opposite signs
  13  WriteCube(atoms,wavefunction_array,'wavefunctionarray_%d.cube' %band,real=True)