theochem / fanpy

Projectively-optimized geminal and "fancyCI" wavefunctions
Other
17 stars 2 forks source link

Remove noise argument in assign_params #91

Open kimt33 opened 5 years ago

kimt33 commented 5 years ago

Noise is nice to add to the parameters to poke the wavefunction/hamiltonian out of a local minimum near the initial guess. However, this may be something that the user control directly rather than a behaviour triggered by a flag. It doesn't seem useful enough to be a default behaviour and lacks control over the amount of noise added.

There are a couple of options:

  1. Remove behaviour for adding noise and the user must manually add noise
  2. Remove behaviour for adding noise in the add_params and make method for adding noise
  3. Keep original