pytc.legacy.kmat.calc_K3

pytc.legacy.kmat.calc_K3(rho_paired, jastrow_factor, grid_points, weights, batch_size=None)[source]

Evaluate the integral <pq|(∇₁u(r₁,r₂))²|rs> using batched processing.

Parameters:

  • rho_paired – Array of shape (Nb*Nb, N_grid)

  • jastrow_factor – Jastrow instance for computing gradients

  • grid_points – Array of shape (N_grid, 3)

  • weights – Array of shape (N_grid,)

  • batch_size – Integer for controlling batch size