20 lines
382 B
Bash
Executable File
20 lines
382 B
Bash
Executable File
source list_molecules
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source list_atoms
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basis=$1
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rm data_HF_$basis
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#for i in $list_atom
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# do
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# file="${basis}/${i}.ezfio.scf_2.out"
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# EHF=`grep "SCF energy" $file | cut -d "y" -f 2`
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# echo $i $EHF >> data_HF_$basis
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#done
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for i in $list_mol
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do
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file="${basis}/${i}.ezfio.scf_2.out"
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EHF=`grep "SCF energy" $file | cut -d "y" -f 2`
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echo $i $EHF >> data_HF_$basis
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done
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