[grid_type_sgn] type: integer doc: Type of grid used for the Becke's numerical grid. Can be, by increasing accuracy: [ 0 | 1 | 2 | 3 ] interface: ezfio,provider,ocaml default: 2 [n_points_final_grid] type: integer doc: Total number of grid points interface: ezfio [thresh_grid] type: double precision doc: threshold on the weight of a given grid point interface: ezfio,provider,ocaml default: 1.e-20 [my_grid_becke] type: logical doc: if True, the number of angular and radial grid points are read from EZFIO interface: ezfio,provider,ocaml default: False [my_n_pt_r_grid] type: integer doc: Number of radial grid points given from input interface: ezfio,provider,ocaml default: 300 [my_n_pt_a_grid] type: integer doc: Number of angular grid points given from input. Warning, this number cannot be any integer. See file list_angular_grid interface: ezfio,provider,ocaml default: 1202 [n_points_extra_final_grid] type: integer doc: Total number of extra_grid points interface: ezfio [extra_grid_type_sgn] type: integer doc: Type of extra_grid used for the Becke's numerical extra_grid. Can be, by increasing accuracy: [ 0 | 1 | 2 | 3 ] interface: ezfio,provider,ocaml default: 0 [thresh_extra_grid] type: double precision doc: threshold on the weight of a given extra_grid point interface: ezfio,provider,ocaml default: 1.e-20 [my_extra_grid_becke] type: logical doc: if True, the number of angular and radial extra_grid points are read from EZFIO interface: ezfio,provider,ocaml default: False [my_n_pt_r_extra_grid] type: integer doc: Number of radial extra_grid points given from input interface: ezfio,provider,ocaml default: 300 [my_n_pt_a_extra_grid] type: integer doc: Number of angular extra_grid points given from input. Warning, this number cannot be any integer. See file list_angular_extra_grid interface: ezfio,provider,ocaml default: 1202 [rad_grid_type] type: character*(32) doc: method used to sample the radial space. Possible choices are [KNOWLES | GILL] interface: ezfio,provider,ocaml default: KNOWLES [extra_rad_grid_type] type: character*(32) doc: method used to sample the radial space. Possible choices are [KNOWLES | GILL] interface: ezfio,provider,ocaml default: KNOWLES