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To the time to life, rather than to life in time
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zhou2009(½ð±Ò+5): 2011-12-11 20:11:12
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CODE:
#!/bin/sh
block='Population'
eigen='eigenvalues'
occst='occ'
virst='vir'
sepst='--'
for file in $*; do
  grep "\($block\|$eigen\)" $file > tmp
  while read line; do
    case $line in
      *$block*)
        eocc='' ;
        evir='' ;;
      *$occst*)
        data=`echo $line | sed "s/^.*$sepst//"` ;
        eocc="$eocc $data" ;;
      *$virst*)
        data=`echo $line | sed "s/^.*$sepst//"` ;
        evir="$evir $data" ;;
    esac
  done < tmp
  rm tmp
  echo "File : $file"
  data=`echo $eocc | sed "s/ /,/g"`
  [ ! -z "$data" ] && echo "  HOMO :" `python -c "print max(($data))"`
  data=`echo $evir | sed "s/ /,/g"`
  [ ! -z "$data" ] && echo "  LUMO :" `python -c "print min(($data))"`
done

10Â¥2011-12-09 06:02:46
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To the time to life, rather than to life in time
2Â¥2011-12-06 14:11:26
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3Â¥2011-12-07 11:23:16
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abbott

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Сºì¶¹(½ð±Ò+2): ¸Ðл½»Á÷¡£ 2011-12-14 18:07:53
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Chemistry[]==[]Chem[]is[]try!!!
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