From b4f233ae8571f6dde9d3135602126ce5f27e6699 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 9 Jan 2023 11:00:07 +0100 Subject: [PATCH] Fixed qp_convert --- bin/qp_convert_output_to_ezfio | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/bin/qp_convert_output_to_ezfio b/bin/qp_convert_output_to_ezfio index e7c44b37..e53a9392 100755 --- a/bin/qp_convert_output_to_ezfio +++ b/bin/qp_convert_output_to_ezfio @@ -162,11 +162,11 @@ def write_ezfio(res, filename): # P a r s i n g # # ~#~#~#~#~#~#~ # - prim_num_max = ezfio.get_ao_basis_ao_prim_num_max() + prim_num_max = max(ezfio.get_ao_basis_ao_prim_num()) + ezfio.set_ao_basis_ao_prim_num_max(prim_num_max) for i in range(len(res.basis)): - coefficient[ - i] += [0. for j in range(len(coefficient[i]), prim_num_max)] + coefficient[i] += [0. for j in range(len(coefficient[i]), prim_num_max)] exponent[i] += [0. for j in range(len(exponent[i]), prim_num_max)] coefficient = reduce(lambda x, y: x + y, coefficient, [])