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58 lines
1.3 KiB
INI
58 lines
1.3 KiB
INI
[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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[mo_coef_complex]
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type: double precision
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doc: Complex MO coefficient of the i-th |AO| on the j-th |MO|
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interface: ezfio
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size: (2,ao_basis.ao_num,mo_basis.mo_num)
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[mo_coef_kpts]
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type: double precision
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doc: Complex MO coefficient of the i-th |AO| on the j-th |MO|
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interface: ezfio
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size: (2,ao_basis.ao_num_per_kpt,mo_basis.mo_num_per_kpt,nuclei.kpt_num)
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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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[mo_occ_kpts]
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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_per_kpt,nuclei.kpt_num)
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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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interface: ezfio
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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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[mo_num_per_kpt]
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type: integer
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doc: Number of |MOs| per kpt
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default: =(mo_basis.mo_num/nuclei.kpt_num)
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interface: ezfio
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