#!/usr/bin/env python
import sys
block='Population'
eigen='eigenvalues'
occst='occ'
virst='vir'
sepst='--'
for filename in sys.argv[1:] :
  f=open(filename,'r')
  txt=f.read().splitlines()
  f.close()
  for line in txt :
    if line.find(block) > -1 or line.find(eigen) > -1 :
      if line.find(block) > -1 :
        eocc=[]
        evir=[]
      elif line.find(occst) > -1 :
        data=line.split(sepst)[1]
        eocc=eocc+[float(i) for i in data.split()]
      elif line.find(virst) > -1 :
        data=line.split(sepst)[1]
        evir=evir+[float(i) for i in data.split()]
  print "File :",filename
  if len(eocc) > 0 : print "  HOMO :",max(eocc)
  if len(evir) > 0 : print "  LUMO :",min(evir)

9Â¥: Originally posted by asaka at 2011-12-09 04:13:39:
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12Â¥: Originally posted by ÇïÓê×Ó at 2011-12-09 21:38:52:
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11Â¥: Originally posted by asaka at 2011-12-09 17:40:15:
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[code]
#!/usr/bin/env python
import sys
block='Population'
eigen='eigenvalues'
occst='occ'
virst='vir'
sepst='--'
for file ...

#!/bin/bash
# print homo lumo energy of gaussian output
# usage: print_homo_lumo filename(s)
for file in "$@"
do
echo $file
tac $file | tr "\n" "@" | egrep -o "@ Alpha virt\. eigenvalues.{0,75}@ Alpha  occ\. eigenvalues.{0,75}@ Alpha  occ\. eigenvalues" tio2.rev| tr "@" "\n" | head -n3 | awk '{if ($2 == "virt.") print $1" LUMO "$5; if($2 == "occ."){i=NF; print $1" HOMO "$i} }'
done

18Â¥: Originally posted by asaka at 2011-12-09 20:33:17:
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mchen10 µÄ³ÌÐòÉÙÁËÒ»¸ö |£¬¶àÁËÒ»¸öÆæ¹Ö ...

#!/bin/bash
# print homo lumo energy of gaussian output
# usage: print_homo_lumo filename(s)
for file in "$@"
do
echo $file
tac $file | tr "\n" "@" | egrep -o "@ Alpha virt\. eigenvalues.{0,75}@ Alpha  occ\. eigenvalues.{0,75}@ Alpha  occ\. eigenvalues" | tr "@" "\n" | head -n3 | awk '{if ($2 == "virt.") print $1" LUMO "$5; if($2 == "occ."){i=NF; print $1" HOMO "$i} }'
done

16Â¥: Originally posted by ZDBWHZ at 2011-12-10 13:31:18:
Ö±½Óshell:
#!/bin/sh
# ZDB, HNU, 2011/11/15.
# ZDB, HNU, 2011/11/23 modified to be more pratical.
`ls -l *.log | awk '{print $9}' | sed 's/.log//g' > file_list`
cat file_list | while read  ...