PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2025-01-03 01:55:59 +01:00
Code Releases Activity

Add possibility to use spherical trexio files

Browse Source
This commit is contained in:
Anthony Scemama 2024-09-13 13:37:47 +02:00
parent 9a284e7fcf
commit df01997603
1 changed files with 2 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

7
scripts/qp_import_trexio.py
View File

@ -261,13 +261,10 @@ def write_ezfio(trexio_filename, filename):
except: except:
cartesian = True cartesian = True
if not cartesian:
raise TypeError('Only cartesian TREXIO files can be converted')
ao_num = trexio.read_ao_num(trexio_file) ao_num = trexio.read_ao_num(trexio_file)
ezfio.set_ao_basis_ao_num(ao_num) ezfio.set_ao_basis_ao_num(ao_num)
if shell_num > 0: if cartesian and shell_num > 0:
ao_shell = trexio.read_ao_shell(trexio_file) ao_shell = trexio.read_ao_shell(trexio_file)
at = [ nucl_index[i]+1 for i in ao_shell ] at = [ nucl_index[i]+1 for i in ao_shell ]
ezfio.set_ao_basis_ao_nucl(at) ezfio.set_ao_basis_ao_nucl(at)
@ -330,7 +327,7 @@ def write_ezfio(trexio_filename, filename):
print("OK") print("OK")
else: else:
print("None") print("None: integrals should be also imported using qp run import_trexio_integrals")
# _ # _