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Conventions

The following are internal or external conventions within the code:

  • states are pure jax arrays, stricter than pytrees
    • states.shape = (# trials, **param_shape)
    • this means that one can call np.array(state)
    • We pad partially polarized states to deal with this
  • Orbitals are tuples
    • UHF have leading dim of size 2, GHF has leading dim of 1
    • This means jax.vmap(orbFunc)(states) produces a tuple with each element being the mapped index
  • internally energy terms expect 1rdms in the format (r_uu,r_dd) or (r_uu,r_dd,r_ud,r_du)
    • however makeRDMs produces a (2,N,N) or (2N,2N) 1rdm

External API

  • solve_hf produces two dictionaries, one that can be pickled and one of jax functions
  • In order to load a pickle, we need access to Es,nelec, phi0 potentially, state/states
  • To convert to SD we need orbitals and all_orbitals from "dump_trials":True