pytc.legacy.kmat.calc_K2

pytc.legacy.kmat.calc_K2(rho_paired, nabla_rho_paired, jastrow_factor, grid_points, weights, batch_size=None)

Evaluate the integral <pq|∇²₁u(r₁,r₂)|rs> using batched processing.

Parameters:

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

• nabla_rho_paired – Array of shape (Nb*Nb, N_grid, 3)

• 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