mirror of
https://github.com/LCPQ/quantum_package
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31 lines
644 B
INI
31 lines
644 B
INI
[mo_tot_num]
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type: integer
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doc: Total number of molecular orbitals and the size of the keys corresponding
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interface: ezfio
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ezfio_dir: mo_basis
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[mo_coef]
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type: double precision
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doc: coefficient of the ith ao on the jth mo
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interface: ezfio
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size: (ao_basis.ao_num,mo_basis.mo_tot_num)
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ezfio_dir: mo_basis
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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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ezfio_dir: mo_basis
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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_tot_num)
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ezfio_dir: mo_basis
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[ao_md5]
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type: character*(32)
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doc: Ao_md5
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interface: ezfio
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ezfio_dir: mo_basis |