1 #!/usr/bin/env python
   2 
   3 """Calculate the vibrational modes of a CO molecule."""
   4 from Dacapo import Dacapo
   5 from ASE.Utilities.VibrationalCalculation import *
   6 
   7 loa=Dacapo.ReadAtoms('CO_relaxed_in_a_box.nc')
   8 loa.GetCalculator().SetNetCDFFile('temp.nc')
   9 
  10 vib=VibrationalCalculation(filetoken='CO_vib',
  11                            atoms=loa,
  12 			   freeatoms=[0,1],
  13                            displacements=[0.05] * 2,
  14 			   method=0)
  15 
  16 vib.RunCalculations()
  17 
  18 vib.PrintFrequencies()
  19 
  20 print 'Zero-point energy = %1.2f eV' % vib.GetZeroPointEnergy()