BSE-PES/Data/diatomics/F2/DZ/extractCCSD.sh
2020-03-20 00:05:50 +01:00

14 lines
396 B
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Executable File

#! /bin/zsh
t=0
for j in "1 ^1A1" "2 ^1A1" "3 ^1A1" "1 ^1B1" "2 ^1B1" "3 ^1B1" "1 ^1B2" "2 ^1B2" "3 ^1B2" "1 ^1A2" "2 ^1A2" "3 ^1A2" "1 ^3A1" "2 ^3A1" "3 ^3A1" "1 ^3B1" "2 ^3B1" "3 ^3B1" "1 ^3A2" "2 ^3A2" "3 ^3A2" "1 ^3B2" "2 ^3B2" "3 ^3B2"
do
t=$((t+1))
for i in *.out
do
grep $j $i | tail -2 | head -1 | awk '{print $3}' >> dat_$t
done
done
paste -s dat_* > res_CCSD
rm dat_*