diff --git a/scripts/ezfio_interface/qp_convert_output_to_ezfio.py b/scripts/ezfio_interface/qp_convert_output_to_ezfio.py index 77a62f0f..549c4691 100755 --- a/scripts/ezfio_interface/qp_convert_output_to_ezfio.py +++ b/scripts/ezfio_interface/qp_convert_output_to_ezfio.py @@ -93,6 +93,7 @@ def write_ezfio(res, filename): coord_y.append(a.coord[1] / a0) coord_z.append(a.coord[2] / a0) + # ~#~#~#~#~ # # W r i t e # # ~#~#~#~#~ # @@ -126,9 +127,6 @@ def write_ezfio(res, filename): coefficient = [] exponent = [] - res.clean_contractions() - res.convert_to_cartesian() - # ~#~#~#~#~#~#~ # # P a r s i n g # # ~#~#~#~#~#~#~ #