1 """ plot wavefunction, together with atoms using VTK. 
   2 
   3 CO molecule is used as an example. 
   4 
   5 Usage: python -i plotwavefunction.py <bandno>
   6 
   7 """
   8 from ASE import Atom,ListOfAtoms
   9 from ASE.Visualization.VTK import VTKPlotWaveFunction
  10 from ASE.Visualization.VTK import VTKPlotAtoms
  11 from Dacapo import Dacapo
  12 import os.path,sys
  13 
  14 args = sys.argv[1:]
  15 if len(args) != 1:
  16    band = 0
  17 else:
  18    band = int(args[0])
  19 
  20 print 'plotting wavefunction for band number ',band
  21 
  22 #Insert the name of the nc output file here (if you have a different one)
  23 atoms = Dacapo.ReadAtoms(filename='out_CO.nc')
  24 calc = atoms.GetCalculator()
  25 
  26 
  27 # make a combined plot of the wavefunction and the atoms
  28 atomplot = VTKPlotAtoms(atoms)
  29 wfplot = VTKPlotWaveFunction(atoms, band=band, parent=atomplot)
  30 atomplot.Update()
  31 
  32 # The appearence of the individual atomic elements can also be changed.
  33 # Finding aluminium atom avatar (found in the dictionary of species avatars)
  34 p1_O=atomplot.GetDictOfSpecies()['O']
  35 p1_C=atomplot.GetDictOfSpecies()['C']
  36 
  37 # Change the radius to 2.0 AA and set the color to blue
  38 p1_C.SetRadius(0.5)
  39 p1_O.SetRadius(0.7)
  40 
  41 #The color is given in an rgb (red,green,blue) scale
  42 p1_C.SetColor((1,0,0))
  43 p1_O.SetColor((0,1,0))
  44 atomplot.Render()
  45 
  46 # The unitcell can be removed
  47 unitcell=atomplot.unitcell
  48 atomplot.RemoveAvatar(unitcell)
  49 atomplot.Render()