mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-23 21:03:49 +01:00
88 lines
2.3 KiB
INI
88 lines
2.3 KiB
INI
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[ao_extra_basis]
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type: character*(256)
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doc: Name of the |ao_extra| basis set
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interface: ezfio
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[ao_extra_num]
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type: integer
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doc: Number of |ao_extras|
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interface: ezfio, provider
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[ao_extra_prim_num]
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type: integer
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doc: Number of primitives per |ao_extra|
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size: (extra_basis.ao_extra_num)
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interface: ezfio, provider
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[ao_extra_prim_num_max]
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type: integer
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doc: Maximum number of primitives
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default: =maxval(extra_basis.ao_extra_prim_num)
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interface: ezfio
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[ao_extra_nucl]
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type: integer
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doc: Index of the nucleus on which the |ao_extra| is centered
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size: (extra_basis.ao_extra_num)
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interface: ezfio, provider
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[ao_extra_power]
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type: integer
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doc: Powers of x, y and z for each |ao_extra|
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size: (extra_basis.ao_extra_num,3)
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interface: ezfio, provider
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[ao_extra_coef]
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type: double precision
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doc: Primitive coefficients, read from input. Those should not be used directly, as the MOs are expressed on the basis of **normalized** ao_extras.
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size: (extra_basis.ao_extra_num,extra_basis.ao_extra_prim_num_max)
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interface: ezfio, provider
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[ao_extra_expo]
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type: double precision
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doc: Exponents for each primitive of each |ao_extra|
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size: (extra_basis.ao_extra_num,extra_basis.ao_extra_prim_num_max)
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interface: ezfio, provider
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[ao_extra_md5]
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type: character*(32)
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doc: MD5 key, specific of the |ao_extra| basis
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interface: ezfio, provider
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[ao_extra_cartesian]
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type: logical
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doc: If |true|, use |ao_extras| in Cartesian coordinates (6d,10f,...)
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interface: ezfio, provider
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default: false
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[ao_extra_normalized]
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type: logical
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doc: Use normalized basis functions
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interface: ezfio, provider
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default: true
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[primitives_normalized_extra]
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type: logical
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doc: Use normalized primitive functions
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interface: ezfio, provider
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default: true
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[ao_extra_expo_im]
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type: double precision
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doc: imag part for Exponents for each primitive of each cGTOs |ao_extra|
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size: (extra_basis.ao_extra_num,extra_basis.ao_extra_prim_num_max)
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interface: ezfio, provider
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[ao_extra_expo_pw]
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type: double precision
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doc: plane wave part for each primitive GTOs |ao_extra|
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size: (3,extra_basis.ao_extra_num,extra_basis.ao_extra_prim_num_max)
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interface: ezfio, provider
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[ao_extra_expo_phase]
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type: double precision
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doc: phase shift for each primitive GTOs |ao_extra|
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size: (3,extra_basis.ao_extra_num,extra_basis.ao_extra_prim_num_max)
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interface: ezfio, provider
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