2021-05-21 16:42:48 +02:00
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[basis]
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type: character*(256)
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doc: Name of the |AO| basis set
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2021-05-21 18:26:50 +02:00
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interface: ezfio, provider
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[typ]
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type: character*(32)
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doc: Type of basis set. Only 'Gaussian' is supported
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interface: ezfio, provider
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2021-05-21 16:42:48 +02:00
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[shell_num]
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type: integer
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doc: Number of shells
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interface: ezfio, provider
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2021-06-11 14:18:23 +02:00
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[nucleus_shell_num]
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type: integer
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doc: Number of shells per nucleus
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size: (nuclei.nucl_num)
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interface: ezfio, provider
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2021-05-21 16:42:48 +02:00
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[shell_normalization_factor]
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type: double precision
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2021-06-01 17:09:59 +02:00
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doc: Normalization factor applied to the whole shell, ex $1/\sqrt{ <d_{z^2}|d_{z^2}>}$
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2021-05-21 16:42:48 +02:00
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size: (basis.shell_num)
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2021-05-24 21:55:14 +02:00
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interface: ezfio
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2021-05-21 16:42:48 +02:00
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2021-05-21 18:26:50 +02:00
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[shell_ang_mom]
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type: integer
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doc: Angular momentum of each shell
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size: (basis.shell_num)
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interface: ezfio, provider
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2021-05-21 16:42:48 +02:00
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[shell_prim_num]
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type: integer
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2021-05-21 18:26:50 +02:00
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doc: Number of primitives in a shell
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2021-05-21 16:42:48 +02:00
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size: (basis.shell_num)
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interface: ezfio, provider
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2021-12-07 19:30:32 +01:00
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[shell_index]
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2021-05-21 16:42:48 +02:00
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type: integer
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2021-12-07 19:30:32 +01:00
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doc: Index of the shell for each primitive
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size: (basis.prim_num)
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2021-05-21 16:42:48 +02:00
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interface: ezfio, provider
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2021-06-11 14:18:23 +02:00
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[basis_nucleus_index]
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2021-05-21 16:42:48 +02:00
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type: integer
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2021-12-07 19:30:32 +01:00
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doc: Nucleus on which the shell is centered
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size: (basis.shell_num)
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2021-05-21 16:42:48 +02:00
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interface: ezfio, provider
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2021-06-01 17:09:59 +02:00
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[prim_normalization_factor]
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type: double precision
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doc: Normalization factor applied to each primitive
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size: (basis.prim_num)
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interface: ezfio
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[prim_num]
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type: integer
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doc: Total number of primitives
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interface: ezfio, provider
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[prim_coef]
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2021-05-21 16:42:48 +02:00
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type: double precision
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doc: Primitive coefficients
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2021-05-21 18:26:50 +02:00
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size: (basis.prim_num)
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2021-05-21 16:42:48 +02:00
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interface: ezfio, provider
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2021-06-01 17:09:59 +02:00
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[prim_expo]
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2021-05-21 16:42:48 +02:00
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type: double precision
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doc: Exponents in the shell
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2021-05-21 18:26:50 +02:00
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size: (basis.prim_num)
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2021-05-21 16:42:48 +02:00
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interface: ezfio, provider
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