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added the get_fci_conv.sh script
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eginer 2023-03-16 22:11:26 +01:00
parent db0c198788
commit edefcef1a3
1 changed files with 7 additions and 0 deletions
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scripts/get_fci_conv.sh Executable file
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file=$1
grep "N_det =" $1 | cut -d "=" -f 2 > N_det_tmp
grep "E =" $file | cut -d "=" -f 2 > E_tmp
grep "E+PT2 =" $file | cut -d "=" -f 2 | cut -d "+" -f 1 > E+PT2_tmp
grep "E+rPT2 =" $file | cut -d "=" -f 2 | cut -d "+" -f 1 > E+rPT2_tmp
paste N_det_tmp E_tmp E+PT2_tmp E+rPT2_tmp | column -s ' ' -t > $file.conv_fci
rm N_det_tmp E_tmp E+PT2_tmp E+rPT2_tmp