deeperwin.orbitals.eval_atomic_orbitals

deeperwin.orbitals.eval_atomic_orbitals(el_ion_diff, el_ion_dist, orbitals, ao_cusp_params=None)[source]
Parameters
  • el_ion_diff – shape [N_batch x n_el x N_ion x 3]

  • el_ion_dist – shape [N_batch x n_el x N_ion]

  • orbitals

Returns: