From a4b2bea36fd8cbd9262018289c64ef9897048c51 Mon Sep 17 00:00:00 2001 From: joguenzl Date: Mon, 17 Mar 2025 15:50:45 +0100 Subject: [PATCH] Further basis spoofing for NAO import --- scripts/qp_import_trexio.py | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/scripts/qp_import_trexio.py b/scripts/qp_import_trexio.py index 23f48eef..9f2df06b 100755 --- a/scripts/qp_import_trexio.py +++ b/scripts/qp_import_trexio.py @@ -209,6 +209,7 @@ def write_ezfio(trexio_filename, filename): nucl_index = trexio.read_basis_nucleus_index(trexio_file) exponent = [1.]*prim_num coefficient = [1.]*prim_num + prim_factor = [1.]*prim_num shell_index = [i for i in range(shell_num)] ao_shell = trexio.read_ao_shell(trexio_file) @@ -220,6 +221,9 @@ def write_ezfio(trexio_filename, filename): ezfio.set_basis_basis_nucleus_index([ x+1 for x in nucl_index ]) ezfio.set_basis_prim_expo(exponent) ezfio.set_basis_prim_coef(coefficient) + ezfio.set_basis_prim_normalization_factor(prim_factor) + ezfio.set_basis_primitives_normalized(True) + ezfio.set_basis_ao_normalized(False) nucl_shell_num = [] prev = None @@ -283,7 +287,7 @@ def write_ezfio(trexio_filename, filename): ezfio.set_ao_basis_ao_num(ao_num) - if cartesian and basis_type.lower() == "gaussian" and shell_num > 0: + if cartesian and basis_type.lower() in ["gaussian", "numerical"] and shell_num > 0: ao_shell = trexio.read_ao_shell(trexio_file_cart) at = [ nucl_index[i]+1 for i in ao_shell ] ezfio.set_ao_basis_ao_nucl(at)