srDFT_G2/Ref/Inputs_G1/produce_HF.sh

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2019-03-26 20:24:09 +01:00
source list_molecules
source list_atoms
basis=$1
rm data_HF_$basis
#for i in $list_atom
# do
# file="${basis}/${i}.ezfio.scf_2.out"
# EHF=`grep "SCF energy" $file | cut -d "y" -f 2`
# echo $i $EHF >> data_HF_$basis
#done
for i in $list_mol
do
file="${basis}/${i}.ezfio.scf_2.out"
EHF=`grep "SCF energy" $file | cut -d "y" -f 2`
echo $i $EHF >> data_HF_$basis
done