From b0191f2c72a3053abb6a9df644ea97274f3d11ae Mon Sep 17 00:00:00 2001 From: Yann Damour <77277447+Ydrnan@users.noreply.github.com> Date: Fri, 17 Jan 2025 04:24:27 +0100 Subject: [PATCH] Update qp_import_trexio.py If True the export under trexio format followed by the import under trexio format leads to a wrong energy --- scripts/qp_import_trexio.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/scripts/qp_import_trexio.py b/scripts/qp_import_trexio.py index 630ffb5e..fc76f8de 100755 --- a/scripts/qp_import_trexio.py +++ b/scripts/qp_import_trexio.py @@ -195,7 +195,7 @@ def write_ezfio(trexio_filename, filename): prim_factor = trexio.read_basis_prim_factor(trexio_file) for i,p in enumerate(prim_factor): coefficient[i] *= prim_factor[i] - ezfio.set_ao_basis_primitives_normalized(True) + ezfio.set_ao_basis_primitives_normalized(False) ezfio.set_basis_prim_coef(coefficient) elif basis_type.lower() == "numerical":