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)
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