#
# task 2.2 C2H4 bond strength
#
# the initial deltax of  C, C, H, H
# and increment delta
#
dist_hcx=0.560
dist_cc0=1.324
delta=0.002

#
# loads the functions
# this script uses the functions: m_change m_replace m_getcolumn m_sum m_list
#
module load new cp2k
#. ~/Scripts/myfunctions.bash
. /cluster/apps/courses/mmm/m_functions.bash


#
# deletes old output file
#
rm curve.amber.c2h4

#
# loop over all values of n
#

for n in `m_list -5 5`
do
  dist_cc=`m_change $dist_cc0 $n $delta`
  c2=`m_sum $dist_hcx $dist_cc`
  h3=`m_sum $c2 $dist_hcx `
  #
  # replaces coordinates in the input
  #
  m_replace _C1_ $dist_hcx < c2h4.inp.templ | m_replace _C2_ $c2  | m_replace _H3_ $h3 > c2h4.$dist_cc.inp
  #
  # Runs cp2k
  #
  echo RUNNING cp2k with the input c2h4.$dist_cc.inp
  cp2k.popt -i c2h4.$dist_cc.inp > c2h4.$dist_cc.out
  #
  # gets the energy from the output (in a.u.)
  #
  energy=` m_getcolumn 'ENERGY|' 9 < c2h4.$dist_cc.out `
  echo $dist_cc $energy  >> curve.amber.c2h4
#
# loop over n
#
done

#
# Cleaning...
#
mkdir Logs
mv c2h4.*.inp c2h4.*.out Logs
rm RUN* *restart*