#!/bin/bash

#Same than in fd.in
fd_outfile=displaced

IN_DIR='./fd_files/'
OUT_DIR='./fd_files/'
FORCEDIR='./fd_forces/'
pw_exe='../../../../bin/pw.x'

#check directories
if [ ! -d "${IN_DIR}" ]; then
  echo ERROR: ${IN_DIR} does not exist
  exit
fi

if [ ! -d "${OUT_DIR}" ]; then
  mkdir -p ${OUT_DIR}
fi

if [ ! -d "${FORCEDIR}" ]; then
  mkdir -p ${FORCEDIR}
fi
# scf calculation of the displaced macrocells
#x,y,z displacements
#atomic_index within original unit cell (two Si atoms)
#positive/negative displacement

for i in $(seq 1 3); do
  for n in $(seq 1 2); do
      for m in $(seq 1 2 ); do   	    
	    echo running serial pw.x on ${fd_outfile}.$m.$i.$n.in
	    $pw_exe < $IN_DIR/${fd_outfile}.$m.$i.$n.in > $OUT_DIR/${fd_outfile}.$m.$i.$n.out;
        done
    done
done

# scf calculation of the reference macrocell (no displacement)
echo running serial pw.x on ${fd_outfile}.0.0.0.in
$pw_exe < $IN_DIR/${fd_outfile}.0.0.0.in > $OUT_DIR/${fd_outfile}.0.0.0.out

# extract forces
grep 'force =   ' $OUT_DIR/${fd_outfile}.0.0.0.out | grep '     atom ' > forces
awk '{printf("% 18.12f % 18.12f % 18.12f \n",$7,$8,$9)}' < forces > $FORCEDIR/force.0.0.0
rm forces

for i in `seq 1 3 ` ; do
    for n in `seq 1 2 ` ; do
        for m in `seq 1 2 ` ; do
            grep 'force =   ' $OUT_DIR/${fd_outfile}.$m.$i.$n.out | grep '     atom ' > forces
            awk '{printf("% 18.12f % 18.12f % 18.12f \n",$7,$8,$9)}' < forces > $FORCEDIR/force.$m.$i.$n
            rm forces
        done
    done
done