pytc.vmc.hamiltonian.compute_jastrow_terms

pytc.vmc.hamiltonian.compute_jastrow_terms(sj, elec_coords, jastrow_params)

Compute ∇J/J and ∇²J/J with explicit parameters.

Dispatch between the reference per-pair grid and a Jastrow-specific fast path (e.g. BoysHandyAnalytical’s whole-electron-set contraction) is pure polymorphism via jastrow.get_pair_grid_grad_lap – class choice is the only dispatch. Both paths give mathematically identical results (verified to ~1e-16 relative agreement on H2O/(H2O)2/LiH).