Update README.md

README.md

@@ -168,7 +168,38 @@ MP4(SDTQ): -0.034205101033
 
 ## Scripts
 ```bash
+examples/ch4_200_031/prep/mlcorr_prep.sh:
 
+# molecule name, here ch4
+x=$1
+
+# the folder of codes
+codes=../../../codes/prep
+
+# wavefunction output from Psi4
+cp ../calcu/scf.molden .
+
+# convert molden format to ${x}.scf.wfn, need molden2aim.exe
+{ echo "no"; echo "scf.molden"; echo "no"; echo "no"; echo "no"; echo "\n\n" ; }| $codes/molden2aim.exe # you may need to compile molden2aim yourself
+mv scf.wfn ${x}.scf.wfn
+mv scf.molden ${x}.scf.molden
+
+# convert ${x}.scf.wfn to ${x}.scf.h5
+python $codes/read_wfn.py ${x}.scf.wfn
+
+# due to the limited energy value printed out in original molden, we need to modify again ${x}.scf.h5
+python $codes/mdf_hdf5_molden.py ${x}.scf.h5 ${x}.scf.molden
+
+# convert INTDUMP to FCIDUMP_int2el.npy
+python $codes/read_fcidump-psi4.py ../calcu/INTDUMP # or read_fcidump_psi4_mem.py if you want to save memory
+
+# generate Becke_grid with quadrutures, need chi.dat file for smoothness of atom
+# 4 is empirical value that are usually not need to be changed
+python $codes/Becke_grid.py ${x}.scf.h5 chi.dat 4
+
+# Mainly for prepare density, gradient, laplacian. See [https://doi.org/10.1021/acs.jctc.0c00898] if you need to use it
+# We use it for the completeness.
+python $codes/rho_Becke_grid.py ${x}.scf.h5 Becke_grid.npy Becke_wgt.npy all 0
 ```