mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-08 07:03:57 +01:00
50 lines
814 B
INI
50 lines
814 B
INI
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[ao_basis]
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type: character*(256)
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doc: name of the ao basis
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interface: ezfio
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[ao_num]
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type: integer
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doc: number of ao
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interface: ezfio
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[ao_prim_num]
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type: integer
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doc: number of prim
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size: ao_basis.ao_num
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interface: ezfio
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[ao_prim_num_max]
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type: integer
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doc: number of power
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size: =maxval(ao_basis.ao_prim_num)
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interface: ezfio
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[ao_nucl]
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type: integer
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doc: number of prim
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size: ao_basis.ao_num
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interface: ezfio
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[ao_power]
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type: integer
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doc: number of power
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size: (ao_basis.ao_num,3)
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interface: ezfio
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[ao_coef]
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type: double precision
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doc: number of power
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size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
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interface: ezfio
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[ao_expo]
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type: double precision
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doc: number of power
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size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
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interface: ezfio
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[ao_md5]
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type: character*(32)
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doc: number of power
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interface: ezfio
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