1. do udft calculation
	python2.7 hs.py
	output: hs_bp86.chk

2. do localization
	python2.7 nlocal.py >& nlocal.out &
        input:  hs_bp86.chk
        output: hs_bp86.h5, molden files
        required python scripts: ulocal.py, pmloc.py

3. check localized mo
	jmol test.spt
	input:  hs_bp86_lmo.molden
	output: figures

4. define CAS (PM localization of MO & sort by <i|n|i>)
	python2.7 nlocal.py >& nlocal.out &
	input:  hs_bp86.chk, hs_bp86.h
	output: hs_bp86_new.h5 (referred as lmo.h5)
	cp hs_bp86_new.h5 lmo.h5