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Add mo_symmetry

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Anthony Scemama 2024-02-23 13:08:02 +01:00
parent d619c621fc
commit ad1fd55fe9
1 changed files with 6 additions and 0 deletions
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6
src/mo_basis/EZFIO.cfg
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@ -32,6 +32,12 @@ doc: |MO| occupation numbers
interface: ezfio interface: ezfio
size: (mo_basis.mo_num) size: (mo_basis.mo_num)
[mo_symmetry]
type: integer
doc: MOs with the same integer belong to the same irrep.
interface: ezfio
size: (mo_basis.mo_num)
[mo_class] [mo_class]
type: MO_class type: MO_class
doc: [ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class` doc: [ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class`