2019-01-25 11:39:31 +01:00
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[mo_num]
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type: integer
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doc: Total number of |MOs|
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interface: ezfio
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[mo_coef]
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type: double precision
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doc: Coefficient of the i-th |AO| on the j-th |MO|
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interface: ezfio
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size: (ao_basis.ao_num,mo_basis.mo_num)
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2023-05-06 18:25:06 +02:00
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[mo_coef_aux]
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type: double precision
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doc: AUX Coefficient of the i-th |AO| on the j-th |MO|
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interface: ezfio
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size: (ao_basis.ao_num,mo_basis.mo_num)
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2019-12-02 18:18:30 +01:00
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[mo_coef_imag]
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type: double precision
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doc: Imaginary part of the MO coefficient of the i-th |AO| on the j-th |MO|
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interface: ezfio
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size: (ao_basis.ao_num,mo_basis.mo_num)
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2019-01-25 11:39:31 +01:00
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[mo_label]
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type: character*(64)
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doc: Label characterizing the MOS (Local, Canonical, Natural, *etc*)
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interface: ezfio
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[mo_occ]
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type: double precision
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doc: |MO| occupation numbers
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interface: ezfio
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size: (mo_basis.mo_num)
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2024-02-23 13:08:02 +01:00
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[mo_symmetry]
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type: integer
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doc: MOs with the same integer belong to the same irrep.
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interface: ezfio
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size: (mo_basis.mo_num)
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2019-01-25 11:39:31 +01:00
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[mo_class]
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type: MO_class
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doc: [ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class`
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2019-10-24 21:41:54 +02:00
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interface: ezfio
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2019-01-25 11:39:31 +01:00
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size: (mo_basis.mo_num)
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[ao_md5]
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type: character*(32)
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doc: MD5 checksum characterizing the |AO| basis set.
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interface: ezfio
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