PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 12:23:43 +01:00
Code Releases Activity

Fix missing mo_label in qp_convert

Browse Source
This commit is contained in:
Anthony Scemama 2023-11-16 19:21:18 +01:00
parent 3f38c0a9da
commit 6a1c10f4fb
1 changed files with 1 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
bin/qp_convert_output_to_ezfio
View File

@ -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]