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8 lines
403 B
Bash
8 lines
403 B
Bash
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file=$1
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grep "N_det =" $1 | cut -d "=" -f 2 > N_det_tmp
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grep "E =" $file | cut -d "=" -f 2 > E_tmp
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grep "E+PT2 =" $file | cut -d "=" -f 2 | cut -d "+" -f 1 > E+PT2_tmp
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grep "E+rPT2 =" $file | cut -d "=" -f 2 | cut -d "+" -f 1 > E+rPT2_tmp
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paste N_det_tmp E_tmp E+PT2_tmp E+rPT2_tmp | column -s ' ' -t > $file.conv_fci
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rm N_det_tmp E_tmp E+PT2_tmp E+rPT2_tmp
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