Freq.s

#
# Gerard Novell Leruth
# Conversion archivos OUTCAR de frecuencias VASP 4.6 a molden format
# Uso: freq46 OUTCAR
#

file=$1
echo [MOLDEN FORMAT] > MOLCAR

echo [FREQ] >> MOLCAR
declare -a typ_freq
declare -a list_freq
declare -a num_ions_type

num_freq=$(grep cm-1 $file | awk '{print $1}' | tail -1)
list_freq=($(grep cm-1 $file | cut -b 10- | awk '{print $5}' | tail -$num_freq))
typ_freq=($(grep cm-1 $file |  awk '{print $2}' ))

let k=$num_freq-1
for i in $(seq 0 $k); do
   if [[ ${typ_freq[$i]} = "f/i=" ]];then
       list_freq[$i]=-${list_freq[$i]}
   fi
   echo ${list_freq[$i]} >> MOLCAR 
done

num_ions_type=($(grep "ions per type" $file | cut -b 20- ))
let j=$(grep -c POTCAR $file)/2
for i in $(seq 1 $j); do
   let k=$i-1
   ions_type[$k]=$(grep POTCAR $file | awk '{print $3}' | head -$i | tail -1  )
done
num_ions=$(grep IONS $file | awk '{print $12}')

echo [FR-COORD] >> MOLCAR
let k=$num_ions
p=0
j=${num_ions_type[$p]}
cap=0
for i in $(seq 1 $k); do
    atom=${ions_type[$p]}
    if $j = $i && $j != $k ; then 
       let p=$p+1
       let j=$j+${num_ions_type[$p]}
   fi
   let cap=$i+1
   b=1.8897
   X=$(echo "sacale=5; $(grep -$cap cm-1 $file | tail -1 | awk '{print $1}')*$b " | bc)
   Y=$(echo "sacale=5;  $(grep -$cap cm-1 $file | tail -1 | awk '{print $2}')*$b " | bc)
   Z=$(echo "sacale=5;  $(grep -$cap cm-1 $file | tail -1 | awk '{print $3}')*$b " | bc)
   echo $atom $X $Y $Z >> MOLCAR
done

echo [FR-NORM-COORD] >> MOLCAR

for i in $(seq 1 $num_freq); do
   echo vibration  $i >> MOLCAR
   cap=1
   txt=$i" f" 
   for t in $(seq 1 $num_ions); do
       let cap=$cap+1
        b=1.8897
        dX=$(echo "sacale=5; $(grep -$cap "$txt" $file | tail -1 | awk '{print $4}')*$b " | bc)
        dY=$(echo "sacale=5;  $(grep -$cap "$txt" $file | tail -1 | awk '{print $5}')*$b " | bc)
        dZ=$(echo "sacale=5;  $(grep -$cap "$txt" $file | tail -1 | awk '{print $6}')*$b " | bc)
        echo $dX $dY $dZ >> MOLCAR
   done
done

molden MOLCAR

#rm MOLCAR