! --- BEGIN_PROVIDER [double precision, int2_grad1_u2b_ao, (ao_num, ao_num, n_points_final_grid, 3)] BEGIN_DOC ! ! int2_grad1_u2b_ao(i,j,ipoint,:) = \int dr2 [-1 * \grad_r1 J_2b(r1,r2)] \phi_i(r2) \phi_j(r2) ! ! where r1 = r(ipoint) ! END_DOC implicit none integer :: ipoint, i, j, m, jpoint double precision :: time0, time1 double precision :: x, y, z, r2 double precision :: dx, dy, dz double precision :: tmp_ct double precision :: tmp0, tmp1, tmp2 double precision :: tmp0_x, tmp0_y, tmp0_z double precision :: tmp1_x, tmp1_y, tmp1_z PROVIDE j2e_type call wall_time(time0) print*, ' providing int2_grad1_u2b_ao ...' if(tc_integ_type .eq. "numeric") then ! TODO combine 1shot & int2_grad1_u12_ao_num PROVIDE int2_grad1_u12_ao_num int2_grad1_u2b_ao = int2_grad1_u12_ao_num !PROVIDE int2_grad1_u12_ao_num_1shot !int2_grad1_u2b_ao = int2_grad1_u12_ao_num_1shot elseif(tc_integ_type .eq. "semi-analytic") then ! --- if((j2e_type .eq. "Mu") .and. (env_type .eq. "None")) then PROVIDE v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu int2_grad1_u2b_ao = 0.d0 !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (ipoint, i, j, x, y, z, tmp1) & !$OMP SHARED ( ao_num, n_points_final_grid, final_grid_points & !$OMP , v_ij_erf_rk_cst_mu, x_v_ij_erf_rk_cst_mu, int2_grad1_u2b_ao) !$OMP DO SCHEDULE (static) do ipoint = 1, n_points_final_grid x = final_grid_points(1,ipoint) y = final_grid_points(2,ipoint) z = final_grid_points(3,ipoint) do j = 1, ao_num do i = 1, ao_num tmp1 = v_ij_erf_rk_cst_mu(i,j,ipoint) int2_grad1_u2b_ao(i,j,ipoint,1) = 0.5d0 * (tmp1 * x - x_v_ij_erf_rk_cst_mu(i,j,ipoint,1)) int2_grad1_u2b_ao(i,j,ipoint,2) = 0.5d0 * (tmp1 * y - x_v_ij_erf_rk_cst_mu(i,j,ipoint,2)) int2_grad1_u2b_ao(i,j,ipoint,3) = 0.5d0 * (tmp1 * z - x_v_ij_erf_rk_cst_mu(i,j,ipoint,3)) enddo enddo enddo !$OMP END DO !$OMP END PARALLEL elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Prod_Gauss")) then PROVIDE env_type env_val env_grad PROVIDE v_ij_erf_rk_cst_mu_env v_ij_u_cst_mu_env_an x_v_ij_erf_rk_cst_mu_env int2_grad1_u2b_ao = 0.d0 !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (ipoint, i, j, x, y, z, tmp0, tmp1, tmp2, tmp0_x, tmp0_y, tmp0_z) & !$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, env_val, env_grad, & !$OMP v_ij_erf_rk_cst_mu_env, v_ij_u_cst_mu_env_an, x_v_ij_erf_rk_cst_mu_env, int2_grad1_u2b_ao) !$OMP DO SCHEDULE (static) do ipoint = 1, n_points_final_grid x = final_grid_points(1,ipoint) y = final_grid_points(2,ipoint) z = final_grid_points(3,ipoint) tmp0 = 0.5d0 * env_val(ipoint) tmp0_x = env_grad(1,ipoint) tmp0_y = env_grad(2,ipoint) tmp0_z = env_grad(3,ipoint) do j = 1, ao_num do i = 1, ao_num tmp1 = tmp0 * v_ij_erf_rk_cst_mu_env(i,j,ipoint) tmp2 = v_ij_u_cst_mu_env_an(i,j,ipoint) int2_grad1_u2b_ao(i,j,ipoint,1) = tmp1 * x - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,1) - tmp2 * tmp0_x int2_grad1_u2b_ao(i,j,ipoint,2) = tmp1 * y - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,2) - tmp2 * tmp0_y int2_grad1_u2b_ao(i,j,ipoint,3) = tmp1 * z - tmp0 * x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,3) - tmp2 * tmp0_z enddo enddo enddo !$OMP END DO !$OMP END PARALLEL elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Sum_Gauss")) then PROVIDE mu_erf PROVIDE env_type env_val env_grad PROVIDE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_long_Du_2 PROVIDE Ir2_Mu_gauss_Du tmp_ct = 0.5d0 / (dsqrt(dacos(-1.d0)) * mu_erf) int2_grad1_u2b_ao = 0.d0 !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, tmp1, tmp2, & !$OMP tmp0_x, tmp0_y, tmp0_z, tmp1_x, tmp1_y, tmp1_z) & !$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, & !$OMP tmp_ct, env_val, env_grad, Ir2_Mu_long_Du_0, & !$OMP Ir2_Mu_long_Du_x, Ir2_Mu_long_Du_y, & !$OMP Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du, & !$OMP Ir2_Mu_long_Du_2, int2_grad1_u2b_ao) !$OMP DO SCHEDULE (static) do ipoint = 1, n_points_final_grid x = final_grid_points(1,ipoint) y = final_grid_points(2,ipoint) z = final_grid_points(3,ipoint) r2 = x*x + y*y + z*z dx = env_grad(1,ipoint) dy = env_grad(2,ipoint) dz = env_grad(3,ipoint) tmp0_x = 0.5d0 * (env_val(ipoint) * x + r2 * dx) tmp0_y = 0.5d0 * (env_val(ipoint) * y + r2 * dy) tmp0_z = 0.5d0 * (env_val(ipoint) * z + r2 * dz) tmp1 = 0.5d0 * env_val(ipoint) tmp1_x = tmp_ct * dx tmp1_y = tmp_ct * dy tmp1_z = tmp_ct * dz do j = 1, ao_num do i = 1, ao_num tmp2 = 0.5d0 * Ir2_Mu_long_Du_2(i,j,ipoint) - x * Ir2_Mu_long_Du_x(i,j,ipoint) - y * Ir2_Mu_long_Du_y(i,j,ipoint) - z * Ir2_Mu_long_Du_z(i,j,ipoint) int2_grad1_u2b_ao(i,j,ipoint,1) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_x + tmp1 * Ir2_Mu_long_Du_x(i,j,ipoint) - dx * tmp2 + tmp1_x * Ir2_Mu_gauss_Du(i,j,ipoint) int2_grad1_u2b_ao(i,j,ipoint,2) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_y + tmp1 * Ir2_Mu_long_Du_y(i,j,ipoint) - dy * tmp2 + tmp1_y * Ir2_Mu_gauss_Du(i,j,ipoint) int2_grad1_u2b_ao(i,j,ipoint,3) = -Ir2_Mu_long_Du_0(i,j,ipoint) * tmp0_z + tmp1 * Ir2_Mu_long_Du_z(i,j,ipoint) - dz * tmp2 + tmp1_z * Ir2_Mu_gauss_Du(i,j,ipoint) enddo enddo enddo !$OMP END DO !$OMP END PARALLEL else print *, ' Error in int2_grad1_u2b_ao: Unknown Jastrow' stop endif ! j2e_type else write(*, '(A, A, A)') ' Error: The integration type ', trim(tc_integ_type), ' has not been implemented yet' stop endif ! tc_integ_type call wall_time(time1) print*, ' wall time for int2_grad1_u2b_ao (min) =', (time1-time0)/60.d0 call print_memory_usage() END_PROVIDER ! ---