mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 22:13:38 +01:00
36 lines
891 B
INI
36 lines
891 B
INI
[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
|
|
|