#!/bin/bash rm -f gap.txt avggap=0 nfile=0 for inf in *.fch do ((nfile++)) echo Processing $inf "..." Multiwfn $inf -silent << EOF > out.txt 0 q EOF gapthis=$(grep "HOMO-LUMO gap" out.txt |awk '{print $5}') echo $inf: $gapthis eV >> gap.txt avggap=$(echo $avggap+$gapthis | bc -l) rm -f out.txt if [[ $nfile -eq 1 ]] ; then gapmin=$gapthis namemin=$inf else if [[ $(echo "$gapthis < $gapmin" | bc) -eq 1 ]] ; then gapmin=$gapthis namemin=$inf fi fi done echo | awk '{printf ("\n%s %10.6f %s\n","Average HOMO-LUMO gap:",t1/t2," eV")}' t1=$avggap t2=$nfile >> gap.txt echo "Done! Result has been outputted to gap.txt in current folder" echo "Totally" $nfile "files were processed" echo $namemin has minimal gap of $gapmin eV >> gap.txt

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