mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-30 15:53:42 +02:00
17 lines
554 B
Bash
Executable File
17 lines
554 B
Bash
Executable File
|
|
input=h2o
|
|
basis=dz
|
|
EZFIO=${input}_${basis}_bi_ortho
|
|
file=${EZFIO}.tc_fci.out
|
|
grep "Ndet,E,E+PT2,E+RPT2,|PT2|=" ${file} | cut -d "=" -f 2 > data_${EZFIO}
|
|
file=${EZFIO}.tc_fci_normal_order.out
|
|
grep "Ndet,E,E+PT2,E+RPT2=" ${file} | cut -d "=" -f 2 > data_${EZFIO}_normal
|
|
|
|
#EZFIO=${input}_${basis}_ortho
|
|
#file=${EZFIO}.tc_fci.out
|
|
#grep "Ndet, E_tc, E+PT2 =" ${file} | cut -d "=" -f 2 > data_${EZFIO}
|
|
#file=${EZFIO}.tc_fci_normal_order.out
|
|
#grep "Ndet, E_tc, E+PT2 =" ${file} | cut -d "=" -f 2 > data_${EZFIO}_normal
|
|
|
|
#zip data_${input}_${basis}.zip data*
|