From df0199760364bd4e226c4caa137312ad8bd07822 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 13 Sep 2024 13:37:47 +0200 Subject: [PATCH] Add possibility to use spherical trexio files --- scripts/qp_import_trexio.py | 7 ++----- 1 file changed, 2 insertions(+), 5 deletions(-) diff --git a/scripts/qp_import_trexio.py b/scripts/qp_import_trexio.py index 9251a1b0..50806598 100755 --- a/scripts/qp_import_trexio.py +++ b/scripts/qp_import_trexio.py @@ -261,13 +261,10 @@ def write_ezfio(trexio_filename, filename): except: cartesian = True - if not cartesian: - raise TypeError('Only cartesian TREXIO files can be converted') - ao_num = trexio.read_ao_num(trexio_file) 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) at = [ nucl_index[i]+1 for i in ao_shell ] ezfio.set_ao_basis_ao_nucl(at) @@ -330,7 +327,7 @@ def write_ezfio(trexio_filename, filename): print("OK") else: - print("None") + print("None: integrals should be also imported using qp run import_trexio_integrals") # _