Fix missing mo_label in qp_convert

2023-11-16 19:21:18 +01:00 · 2023-11-16 19:21:18 +01:00 · 6a1c10f4fb
parent 3f38c0a9da
commit 6a1c10f4fb
1 changed files with 1 additions and 0 deletions
--- a/bin/qp_convert_output_to_ezfio
+++ b/bin/qp_convert_output_to_ezfio
@ -256,6 +256,7 @@ def write_ezfio(res, filename):

    MoTag = res.determinants_mo_type
    ezfio.set_mo_basis_mo_label('Orthonormalized')
+    ezfio.set_determinants_mo_label('Orthonormalized')
    MO_type = MoTag
    allMOs = res.mo_sets[MO_type]