LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 19:13:29 +01:00
Code Releases Activity

Better handling of normf=1

Browse Source
This commit is contained in:
Anthony Scemama 2022-06-29 15:38:03 +02:00
parent f629fc993e
commit b1c91c205b
1 changed files with 7 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
bin/qp_convert_output_to_ezfio
View File

@ -146,7 +146,13 @@ def write_ezfio(res, filename):
ezfio.set_ao_basis_ao_nucl(at)
ezfio.set_ao_basis_ao_prim_num(num_prim)
ezfio.set_ao_basis_ao_power(power_x + power_y + power_z)
ezfio.set_ao_basis_ao_normalized(False)
try:
if res.normf == 0:
ezfio.set_ao_basis_ao_normalized(True)
elif res.normf == 1:
ezfio.set_ao_basis_ao_normalized(False)
except:
ezfio.set_ao_basis_ao_normalized(True)
# ~#~#~#~#~#~#~ #
# P a r s i n g #