From ddc3f28a67697598d4466d2eee492fff213a5a39 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 3 Apr 2023 15:53:19 +0200 Subject: [PATCH] Fixed set_ao_basis_ao_prim_num_max --- devel/trexio/qp_import_trexio.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/devel/trexio/qp_import_trexio.py b/devel/trexio/qp_import_trexio.py index b1f37de..b682022 100755 --- a/devel/trexio/qp_import_trexio.py +++ b/devel/trexio/qp_import_trexio.py @@ -150,7 +150,6 @@ def write_ezfio(trexio_filename, filename): nucl_shell_num.append(m) m = 0 prev = i - print (len(nucl_shell_num), nucl_num) assert (len(nucl_shell_num) == nucl_num) shell_prim_num = [] @@ -239,7 +238,7 @@ def write_ezfio(trexio_filename, filename): coef.append(coefficient[j]) expo.append(exponent[j]) - ezfio.set_ao_basis_ao_prim_num_max(prim_num_max) +# ezfio.set_ao_basis_ao_prim_num_max(prim_num_max) ezfio.set_ao_basis_ao_coef(coef) ezfio.set_ao_basis_ao_expo(expo) ezfio.set_ao_basis_ao_basis("Read from TREXIO")