deeperwin.hamiltonian

Computation of local energies and forces.

Functions

calculate_forces(log_sqr_func, params, r, R, ...)	Calculates the forces following closely the work of https://doi.org/10.1103/PhysRevLett.94.036404 by using antithetic sampling and per default fitting a polynomial to the force density close to the nuclei.
get_el_el_potential_energy(r_el)
get_ion_ion_potential_energy(R, Z)
get_kinetic_energy(log_psi_squared, ...)	This code here is strongly inspired by the implementation of FermiNet (Copyright 2020 DeepMind Technologies Limited.)
get_local_energy(log_psi_squared, ...)	Vectorized version of get_local_energy.
get_potential_energy(r, R, Z)