65 lines
1.4 KiB
INI
65 lines
1.4 KiB
INI
[nucl_num]
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doc: Number of nuclei
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type: integer
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interface: ezfio, provider
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[nucl_label]
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doc: Nuclear labels
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type: character*(32)
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size: (nuclei.nucl_num)
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interface: ezfio, provider
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[nucl_charge]
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doc: Nuclear charges
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type:double precision
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size: (nuclei.nucl_num)
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interface: ezfio, provider
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[nucl_coord]
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doc: Nuclear coordinates in the format (:, {x,y,z})
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type: double precision
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size: (nuclei.nucl_num,3)
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interface: ezfio
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[io_nuclear_repulsion]
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doc: Read/Write Nuclear Repulsion from/to disk [ Write | Read | None ]
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type: Disk_access
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interface: ezfio,provider,ocaml
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default: None
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[nuclear_repulsion]
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doc: Nuclear repulsion (Computed automaticaly or Read in the |EZFIO|)
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type:double precision
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interface: ezfio
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[is_periodic]
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type: logical
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doc: If true, the calculation uses periodic boundary conditions
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interface: ezfio, provider, ocaml
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default: false
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[n_pts_charge]
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type: integer
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doc: Number of point charges to be added to the potential
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interface: ezfio
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default: 0
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[pts_charge_z]
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type: double precision
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doc: Charge associated to each point charge
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interface: ezfio
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size: (nuclei.n_pts_charge)
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[pts_charge_coord]
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type: double precision
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doc: Coordinate of each point charge.
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interface: ezfio
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size: (nuclei.n_pts_charge,3)
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[point_charges]
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type: logical
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doc: If |true|, point charges (see nuclei/write_pt_charges.py) are added to the one-electron potential
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interface: ezfio,provider,ocaml
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default: False
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