EXECUTE-diamond-phonon-x.sh

#!/bin/bash    
#_______________________________________________________________________________
#
EXECUTABLE=$EXCITINGROOT/bin/excitingser
#
CURRENT=$PWD
#-------------------------------------------------------------------------------
WORKDIR=workdir
if [ ${#1} -gt 0 ]; then WORKDIR=$1 ; fi
if [ ! -d "$WORKDIR" ]; then 
echo ; echo "Working directory \""$WORKDIR"\" does NOT exist!!" ; echo ; exit
fi
#
RUNDIR=$CURRENT/$WORKDIR
#
if [ -d "$EXCITINGRUNDIR" ]; then
   RUNDIR=$EXCITINGRUNDIR
else 
   len=${#EXCITINGRUNDIR}
   if [ "$len" -gt 0 ]; then
      mkdir $EXCITINGRUNDIR
      RUNDIR=$EXCITINGRUNDIR
   fi
fi 
#
XCRUNDIR=xc-rundir
i=0
while [ -d "$RUNDIR/$XCRUNDIR" ]; do 
   i=$(($i + 1))
   XCRUNDIR="$XCRUNDIR$i"
done
#-------------------------------------------------------------------------------
echo
echo "===> Output directory is \""$WORKDIR"\" <==="
echo
#-------------------------------------------------------------------------------
echo $EXECUTABLE > $CURRENT/$WORKDIR/exciting
#
OUTE=$CURRENT/$WORKDIR/energy-vs-displacement
OUTF=$CURRENT/$WORKDIR/force-vs-displacement
#
if [ -f $OUTE ] ; then
    mv $OUTE $OUTE.save
fi
#
if [ -f $OUTF ] ; then
    mv $OUTF $OUTF.save
fi
#
cd $WORKDIR 
input_list=`ls -d input-*`
cd $RUNDIR
#
aloop=0
#
for input in $input_list ; do
    echo
    echo "Running exciting for file" $input "----------------------------------"
    echo
#
    rm -Rf $XCRUNDIR
    mkdir  $XCRUNDIR
    cd     $XCRUNDIR
    cp $CURRENT/$WORKDIR/$input input.xml
#
    time $EXECUTABLE | tee output.screen
#
    suffix=$(echo $input | cut -c7-8)
#
    uuu=$(cat $CURRENT/$WORKDIR/displ-$suffix)
    tot=TOTENERGY.OUT
#
#    awk -v eta="$uuu" \
#        '/ / {printf "%11.8f   %20.10f\n",eta,$1}' $tot | tail -n1
    awk -v eta="$uuu" \
        '/ / {printf "%11.8f   %20.10f\n",eta,$1}' $tot | tail -n1>>$OUTE
#
    grep -A12 "Forces :" INFO.OUT | tail -n1 >> dumforce
    awk -v eta="$uuu" \
        '/ / {printf "%11.8f   %20.10f\n",eta,$6}' dumforce | tail -n1>>$OUTF   
    rm -f dumforce
#
    cd ../
#
    rm -Rf $CURRENT/$WORKDIR/rundir-$suffix
    mv $XCRUNDIR $CURRENT/$WORKDIR/rundir-$suffix
    cd $CURRENT/$WORKDIR
    if [ $aloop = 1 ]; then PLOT-energy.py ; fi
    cd $RUNDIR
    echo
    echo "Run completed for file" $input "-------------------------------------"
    echo
    aloop=1
#
done
#
elines=$(wc -l $OUTE | awk '/ / {print $1}')
elines=$((elines - 1))
head -n1       $OUTE > zer
tail -n$elines $OUTE > pos
tac   pos            > neg
rm   -f        $OUTE
awk '/ / {printf "%11.8f   %20.10f\n",-1*$1,$2}' neg > $OUTE
cat       zer>>$OUTE
cat       pos>>$OUTE
rm   -f   zer pos neg 
#
echo