diff --git a/scripts/get_fci_conv.sh b/scripts/get_fci_conv.sh new file mode 100755 index 00000000..8b0f5ac2 --- /dev/null +++ b/scripts/get_fci_conv.sh @@ -0,0 +1,7 @@ +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