LCPQ
/
qp2
mirror of https://github.com/QuantumPackage/qp2.git
9
1
Fork 0
Code Releases Activity

added the get_fci_conv.sh script
continuous-integration/drone/push Build was killed Details

This commit is contained in:
eginer 2023-03-16 22:11:26 +01:00
parent db0c198788
commit edefcef1a3
1 changed files with 7 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

7
scripts/get_fci_conv.sh Executable file
View File

@ -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