#!/bin/tcsh
#PBS -l ncpus=8,nodes=2:dualcore:ppn=4
#PBS -k eo 
#PBS -V                 
#PBS -N li_ph

/usr/local/bin/lamboot $PBS_NODEFILE

#######################################################
#                                                     #
#                 general settings                    #
#                                                     #
#######################################################

set NPROC = 8
set NPOOL = 8

set MPIRUN  = /usr/local/bin/mpirun
set HOME    = /home/jesse

set PWDIR = /home/jesse/codes/svn/EPW/trunk/esp4_with_EPW/bin

set PW      = "$MPIRUN -np $NPROC $PWDIR/pw.x -npool $NPOOL"
set PH      = "$MPIRUN -np $NPROC $PWDIR/ph.x -npool $NPOOL"

set HOME    = /home/jesse
set JDIR_   = $HOME/codes/svn/EPW/trunk/esp4_with_EPW/EPW/examples/li/phonon/
set TDIR_   = ${JDIR_}/tmp/tmpa

set QLIST   = ${JDIR_}qlist.dat

#######################################################
#                                                     #
#         loop over the phonon q-vectors              #
#                                                     #
#######################################################

set NQ      = `wc $QLIST`
set NQ      = `calc $NQ[1] - 1`

set IQ = 0
set NQ = 16


while ( $IQ < $NQ )

   set IQ = `calc $IQ + 1`

   set IL = `calc $IQ + 1`
   set LINE = `head -${IL} $QLIST | tail -1`
   set Q1 = $LINE[6]
   set Q2 = $LINE[7]
   set Q3 = $LINE[8]

   set JDIR = ${JDIR_}/tmp/q_${IQ}
   set TDIR = ${TDIR_}/q_${IQ}

   mkdir $JDIR
   mkdir $TDIR

 
   #######################################################
   #                                                     #
   #               begin pw calculation                  # 
   #                                                     #
   #######################################################

   cat ${JDIR_}/inp/nscf.in | sed -e "s/XQ1/$Q1/g"    \
                            | sed -e "s/XQ2/$Q2/g"    \
                            | sed -e "s/XQ3/$Q3/g"    \
                            > $TDIR/nscf.in
   cat ${JDIR_}/inp/ph.in   | sed -e "s/XQ1/$Q1/g"    \
                            | sed -e "s/XQ2/$Q2/g"    \
                            | sed -e "s/XQ3/$Q3/g"    \
                            > $TDIR/ph.in

   cd $TDIR

   $PW < ${JDIR_}/inp/scf.in > $JDIR/scf.out
   $PW < nscf.in > $JDIR/nscf.out 
   $PH < ph.in   > $JDIR/ph.out 

   if ( $IQ < 10 ) then
     set LABEL = 0${IQ}
    else
      set LABEL = ${IQ}
    endif
	    
   echo $LABEL >> ${JDIR_}/job.stat
 
   cp Li.dyn     ${JDIR_}/save/Li.dyn_q${LABEL}
   cp Li.dvscf1 ${JDIR_}/save/Li.dvscf_q${LABEL}
   cp $JDIR/ph.out ${JDIR_}/save/ph.out_q${LABEL}
   cp elph   ${JDIR_}/save/elph${LABEL}

#   cd $JDIR_
#   rm  $TDIR/*wf*
#   rm  $TDIR/*bar*
#   rm -r $JDIR

end 

   #######################################################
   #                                                     #
   #                end pw calculation                   # 
   #                                                     #
   #######################################################



/usr/local/bin/lamhalt $PBS_NODEFILE

exit