##
## Example of how to generate cube file for a range of molecular
## orbitals using python and dplot.
##

title "Python molecular orbital dplot test"
echo

start test

geometry "system" units angstroms nocenter noautoz noautosym
  N  0.0  0.0 -0.549
  N  0.0  0.0  0.549
end

set geometry "system"

basis
  N library 6-31G*
end

dft
  xc pbe0
end
task dft energy

python

# plot lowest 10 orbitals, i.e, up to LUMO+2
orbmin = 1
orbmax = 10

orbs = [i for i in range(orbmin, orbmax+1)]  # note: +1 since python lists start from 0

for iorb in orbs:
  fname = "orbital_{0:005d}.cube".format(iorb)  # formatting works up to 99999 orbitals

  str = '''
    dplot
      title "Molecular Orbital {orb}"
      limitxyz
       -2.0  2.0  50
       -2.0  2.0  50
       -4.0  4.0  100
       orbitals view; 1; {orb}
       spin total
       gaussian
       output {out}
    end
  '''.format(orb=iorb, out=fname)
  input_parse (str)
  dplot ()
end

task python