pytc.kmat.calc_K1_kernel

pytc.kmat.calc_K1_kernel(xi_grad_r1, xi_phi_r2, weights_r1, weights_r2, jastrow_factor, jastrow_params, grid_r1, grid_r2, batch_size=1024)[source]

Calculate K1 kernel: K1_{kl} = sum_{g,h} w_g w_h xi_{grad}(k,g) nabla u(g,h) xi_phi(l,h)

Parameters:

  • xi_grad_r1 – (N_fused, N_grid_r1, 3) - Host resident

  • xi_phi_r2 – (N_fused, N_grid_r2) - Host resident

  • weights_r1 – (N_grid_r1,)

  • weights_r2 – (N_grid_r2,)

  • jastrow_factor – JAX Jastrow factor instance

  • jastrow_params – Parameters for the Jastrow factor

  • grid_r1 – (N_grid_r1, 3)

  • grid_r2 – (N_grid_r2, 3)

  • batch_size – Batch size for grid integration

Returns:

(N_fused, N_fused, 3)

Return type:

K1_kernel