136Xe_2betaMinus.yaml

---
task: 136Xe_2betaMinus # name of the task. For printing purposes only
process: 2betaMinus
initial_atom:
  name: 136Xe
  weight: -1.
  electron_config: auto # auto or a path
bound_states:
  max_r: 100
  n_radial_points: 5000
  n_values: auto # can be auto, int, (nmin, nmax), [n1,n2,n3...]
  k_values: auto # can be auto, int, (kmin, kmax), {n1:[k1,k2,...]...}
scattering_states:
  max_r: 100
  n_radial_points: 5000
  n_ke_points: auto
  k_values: auto # can be auto, int, (kmin, kmax), [k1, k2, ...]
spectra_computation:
  method: Closure # can one of: Closure, Taylor
  wavefunction_evaluation: OnSurface # can be one of: OnSurface, Taylor
  nuclear_radius: auto # can be a number or 'auto'
  types: [Single, Sum, Angular] # a list of any combination of: Single, Sum, Angular
  energy_grid_type: log # log available as well
  corrections: [Exchange] # can be a list of any of: Exchange
  fermi_functions: [Numeric, PointLike] # Can be a list of any of : Numeric, PointLike, ChargedSphere
  q_value: auto # can be a number or 'auto'
  min_ke: 0.001 # can be a number
  n_ke_points: 100
output:
  location: ./tmp
  what:
    - bound_wavefunctions
    - scattering_wavefunction
    - spectra
    - psfs
    - binding_energies