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Fix missing mo_label in qp_convert

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Anthony Scemama 2023-11-16 19:21:18 +01:00
parent 3f38c0a9da
commit 6a1c10f4fb
1 changed files with 1 additions and 0 deletions
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bin/qp_convert_output_to_ezfio
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@ -256,6 +256,7 @@ def write_ezfio(res, filename):
MoTag = res.determinants_mo_type MoTag = res.determinants_mo_type
ezfio.set_mo_basis_mo_label('Orthonormalized') ezfio.set_mo_basis_mo_label('Orthonormalized')
ezfio.set_determinants_mo_label('Orthonormalized')
MO_type = MoTag MO_type = MoTag
allMOs = res.mo_sets[MO_type] allMOs = res.mo_sets[MO_type]