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