LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-25 05:43:47 +01:00
Code Issues Releases Wiki Activity

qp_set_frozen_core is deactivated with pseudos

Browse Source
This commit is contained in:
Anthony Scemama 2018-05-25 14:18:53 +02:00
parent 25f7e47ef1
commit dbe2e997f9
1 changed files with 3 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

3
scripts/qp_set_frozen_core.py
View File

@ -7,6 +7,9 @@ sys.path = [ os.environ["QP_ROOT"]+"/install/EZFIO/Python" ] + sys.path
from ezfio import ezfio
ezfio.set_filename(sys.argv[1])
if ezfio.get_pseudo_do_pseudo:
print "I will not set frozen core with pseudopotentials."
sys.exit(0)
nb = 0
for charge in ezfio.nuclei_nucl_charge: