NWChem/QA/tests/dplot/dplot.nw

title "dplot testing"
echo
start dplot

memory 90 mb 

geometry units au
 Be 0       0        0
end

basis
  Be library 6-31g*
end
scf
   vectors output ttt.movecs
end

task scf energy



dplot
   vectors  ttt.movecs
   title HOMO
   limitXYZ
   -3.0 3.0 10
   -3.0 3.0 10
   -3.0 3.0 10
   spin total
   gaussian
   output lumo.cube
end
task dplot

pspw
   simulation_cell
      ngrid 16 16 16
      boundary_conditions aperiodic
      SC 20.0
   end
end
set nwpw:minimizer 2
task pspw energy

pspw
   dplot
     density total total.cube
     orbital 1      orb1.cube
   end
end
task pspw pspw_dplot