pytc.legacy.kmat.calc_K1_isdf

pytc.legacy.kmat.calc_K1_isdf(C_rho, xi_rho, C_grad, xi_grad, jastrow_factor, grid_points, weights, batch_size=None)[source]

Directly evaluate <pq|∇u·∇|rs> using ISDF intermediates with batched processing.

Parameters:

  • C_rho – (Nb^2, n_fused) Selected columns for rho

  • xi_rho – (n_fused, N_grid) Interpolation coeffs for rho

  • C_grad – (Nb^2, n_fused, 3) Selected columns for nabla_rho

  • xi_grad – (n_fused, N_grid, 3) Interpolation coeffs for grad

  • jastrow_factor – Jastrow instance for computing gradients

  • grid_points – (N_grid, 3) Grid points

  • weights – (N_grid,) Grid weights

  • batch_size – Optional batch size for r2 coordinate

Returns:

(Nb^2, Nb^2) array in chemists’ notation (pr|qs)