start

# To run this you need the numeric and gnuplot
# modules ... http://www.python.org


# Use GNUplot to display the HCN <-> CNH reaction path
# as it is computed.

basis
  c library 3-21g
  n library 3-21g
  h library 3-21g
end

print none

dft; sym off;adapt off; print none; xc hfexch ;end
driver; maxiter 99; trust 0.15;print low; end

python
  from __future__ import print_function
  """
  import Gnuplot
  """
  import time, signal, os
  from math import *
  from nwgeom import *

  geometry = '''
    geometry noprint
      zmatrix
        c 
        n 1 cn
        x 1 1. 2 90.
        h 1 ch 3 90. 2 hcn
      variables
        cn  %f     # hcn=1.137 cnh=1.160
        ch  %f     # hcn=1.050 cnh=2.143
      constants
        hcn %f     # hcn=180.  cnh=0.
      end
    end
  '''

  signal.signal(signal.SIGCHLD, signal.SIG_DFL)
  """
  g = Gnuplot.Gnuplot()
  g.xlabel('HCN angle')
  g.ylabel('Energy')
  g.title('HCN --- CNH isomerization barrier - Energy vs. HCN angle')
  g('set data style linespoints')
  g('set xrange [0:360]')
  b = Gnuplot.Gnuplot()
  b.xlabel('HCN angle')
  b.ylabel('Bond')
  b.title('HCN --- CNH isomerization barrier - Bond-lengths vs. HCN angle')
  b('set data style linespoints')
  b('set xrange [0:360]')
  """
  cn = 1.137
  ch = 1.050
  edata = []
  cndata = []
  chdata = []
  nhdata = []
  for i in range(5,13):
    try:
      os.remove('/tmp/hcn.drv.hess')
    except:
      pass
    angle = 18.0*i
    input_parse(geometry % (cn, ch, angle))
    (energy, gradient) = task_optimize('dft')
    cn = bond_length(1,2)
    nh = bond_length(2,3)
    ch = bond_length(1,3)
    print(' ANGLE=%6.1f => CN=%5.3f CH=%5.3f NH=%5.3f ENERGY=%10.6f ' % \
                (angle,cn,ch,nh,energy))
    angle = angle + 180
    edata = edata + [[angle,energy]]
    cndata = cndata + [[angle,cn]]
    chdata = chdata + [[angle,ch]]
    nhdata = nhdata + [[angle,nh]]
    """
    g.plot(edata)
    b.plot(Gnuplot.Data(cndata,title='CN'),\
           Gnuplot.Data(chdata,title='CH'),\
           Gnuplot.Data(nhdata,title='NH'))
    """
  print(' Done!')
  time.sleep(20)
end

task python