mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-25 22:52:15 +02:00
50 lines
1.1 KiB
INI
50 lines
1.1 KiB
INI
[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, provider
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[ao_prim_num]
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type: integer
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doc: Number of primitives per atomic orbital
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size: (ao_basis.ao_num)
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interface: ezfio, provider
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[ao_prim_num_max]
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type: integer
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doc: number of primitive maximun
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default: =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: Index of the nuclei on which the ao is centered
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size: (ao_basis.ao_num)
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interface: ezfio, provider
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[ao_power]
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type: integer
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doc: power for each dimension for each ao_basis
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size: (ao_basis.ao_num,3)
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interface: ezfio, provider
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[ao_coef]
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type: double precision
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doc: AO Coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** AOs.
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size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
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interface: ezfio, provider
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[ao_expo]
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type: double precision
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doc: expo for each primitive of each ao_basis
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size: (ao_basis.ao_num,ao_basis.ao_prim_num_max)
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interface: ezfio, provider
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[ao_md5]
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type: character*(32)
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doc: MD5 key characteristic of the AO basis
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interface: ezfio, provider |