mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-19 03:36:23 +02:00
28 lines
556 B
Python
Executable File
28 lines
556 B
Python
Executable File
#!/usr/bin/env python
|
|
|
|
import os
|
|
import sys
|
|
|
|
sys.path = [ os.environ["QP_ROOT"]+"/install/EZFIO/Python" ] + sys.path
|
|
from ezfio import ezfio
|
|
|
|
ezfio.set_filename(sys.argv[1])
|
|
|
|
nb = 0
|
|
for charge in ezfio.nuclei_nucl_charge:
|
|
if charge < 5:
|
|
pass
|
|
elif charge < 13:
|
|
nb += 1
|
|
else:
|
|
nb += 5
|
|
|
|
mo_tot_num = ezfio.mo_basis_mo_tot_num
|
|
|
|
if nb == 0:
|
|
os.system( """qp_set_mo_class -act "[1-%d]" %s"""%(mo_tot_num, sys.argv[1]) )
|
|
else:
|
|
os.system( """qp_set_mo_class -core "[1-%d]" -act "[%d-%d]" %s"""%(nb, nb+1, mo_tot_num, sys.argv[1]) )
|
|
|
|
|