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67 lines
1.7 KiB
INI
67 lines
1.7 KiB
INI
[grid_type_sgn]
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type: integer
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doc: Type of grid used for the Becke's numerical grid. Can be, by increasing accuracy: [ 0 | 1 | 2 | 3 ]
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interface: ezfio,provider,ocaml
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default: 2
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[n_points_final_grid]
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type: integer
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doc: Total number of grid points
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interface: ezfio
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[thresh_grid]
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type: double precision
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doc: threshold on the weight of a given grid point
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interface: ezfio,provider,ocaml
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default: 1.e-20
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[my_grid_becke]
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type: logical
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doc: if True, the number of angular and radial grid points are read from EZFIO
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interface: ezfio,provider,ocaml
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default: False
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[my_n_pt_r_grid]
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type: integer
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doc: Number of radial grid points given from input
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interface: ezfio,provider,ocaml
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default: 300
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[my_n_pt_a_grid]
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type: integer
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doc: Number of angular grid points given from input. Warning, this number cannot be any integer. See file list_angular_grid
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interface: ezfio,provider,ocaml
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default: 1202
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[extra_grid_type_sgn]
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type: integer
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doc: Type of extra_grid used for the Becke's numerical extra_grid. Can be, by increasing accuracy: [ 0 | 1 | 2 | 3 ]
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interface: ezfio,provider,ocaml
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default: 2
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[thresh_extra_grid]
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type: double precision
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doc: threshold on the weight of a given extra_grid point
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interface: ezfio,provider,ocaml
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default: 1.e-20
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[my_extra_grid_becke]
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type: logical
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doc: if True, the number of angular and radial extra_grid points are read from EZFIO
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interface: ezfio,provider,ocaml
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default: False
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[my_n_pt_r_extra_grid]
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type: integer
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doc: Number of radial extra_grid points given from input
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interface: ezfio,provider,ocaml
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default: 300
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[my_n_pt_a_extra_grid]
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type: integer
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doc: Number of angular extra_grid points given from input. Warning, this number cannot be any integer. See file list_angular_extra_grid
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interface: ezfio,provider,ocaml
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default: 1202
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