BEGIN_PROVIDER [double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_final_grid, 3)] BEGIN_DOC ! ! int2_grad1_u12_ao(i,j,ipoint,:) = \int dr2 [-1 * \grad_r1 J(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 PROVIDE j1e_type call wall_time(time0) print*, ' providing int2_grad1_u12_ao ...' if(read_tc_integ) then print*, ' Reading int2_grad1_u12_ao from ', trim(ezfio_filename) // '/work/int2_grad1_u12_ao' open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="read") read(11) int2_grad1_u12_ao close(11) else if(tc_integ_type .eq. "analytic") then write(*, '(A, A, A)') ' Error: The integration type ', trim(tc_integ_type), ' has not been implemented yet.' stop elseif(tc_integ_type .eq. "numeric") then print *, ' Numerical integration over r1 and r2 will be performed' ! TODO combine 1shot & int2_grad1_u12_ao_num PROVIDE int2_grad1_u12_ao_num int2_grad1_u12_ao = int2_grad1_u12_ao_num !PROVIDE int2_grad1_u12_ao_num_1shot !int2_grad1_u12_ao = int2_grad1_u12_ao_num_1shot elseif(tc_integ_type .eq. "semi-analytic") then print*, ' Numerical integration over r1, with analytical integration over r2' ! --- if(j2e_type .eq. "None") then int2_grad1_u12_ao = 0.d0 elseif((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_u12_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 & !$OMP , v_ij_erf_rk_cst_mu, x_v_ij_erf_rk_cst_mu, int2_grad1_u12_ao) !$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_u12_ao(i,j,ipoint,1) = 0.5d0 * (tmp1 * x - x_v_ij_erf_rk_cst_mu(i,j,ipoint,1)) int2_grad1_u12_ao(i,j,ipoint,2) = 0.5d0 * (tmp1 * y - x_v_ij_erf_rk_cst_mu(i,j,ipoint,2)) int2_grad1_u12_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_u12_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, & !$OMP v_ij_erf_rk_cst_mu_env, v_ij_u_cst_mu_env_an, x_v_ij_erf_rk_cst_mu_env, int2_grad1_u12_ao) !$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_u12_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_u12_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_u12_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_u12_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, & !$OMP Ir2_Mu_long_Du_2, int2_grad1_u12_ao) !$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_u12_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_u12_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_u12_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_u12_ao: Unknown Jastrow' stop endif ! j2e_type ! --- if(j1e_type .ne. "None") then PROVIDE elec_num PROVIDE ao_overlap PROVIDE j1e_gradx j1e_grady j1e_gradz ! minus because we calculate \int [-\grad_1 u(1,2)] tmp_ct = -1.d0 / (dble(elec_num) - 1.d0) !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (ipoint, i, j, tmp0_x, tmp0_y, tmp0_z) & !$OMP SHARED (ao_num, n_points_final_grid, tmp_ct, & !$OMP j1e_gradx, j1e_grady, j1e_gradz, ao_overlap, int2_grad1_u12_ao) !$OMP DO SCHEDULE (static) do ipoint = 1, n_points_final_grid tmp0_x = tmp_ct * j1e_gradx(ipoint) tmp0_y = tmp_ct * j1e_grady(ipoint) tmp0_z = tmp_ct * j1e_gradz(ipoint) do j = 1, ao_num do i = 1, ao_num int2_grad1_u12_ao(i,j,ipoint,1) = int2_grad1_u12_ao(i,j,ipoint,1) + tmp0_x * ao_overlap(i,j) int2_grad1_u12_ao(i,j,ipoint,2) = int2_grad1_u12_ao(i,j,ipoint,2) + tmp0_y * ao_overlap(i,j) int2_grad1_u12_ao(i,j,ipoint,3) = int2_grad1_u12_ao(i,j,ipoint,3) + tmp0_z * ao_overlap(i,j) enddo enddo enddo !$OMP END DO !$OMP END PARALLEL else if((j2e_type .eq. "Mu") .and. (env_type .eq. "None")) then FREE v_ij_erf_rk_cst_mu x_v_ij_erf_rk_cst_mu elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Prod_Gauss")) then FREE v_ij_erf_rk_cst_mu_env v_ij_u_cst_mu_env_an x_v_ij_erf_rk_cst_mu_env elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Sum_Gauss")) then FREE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_gauss_Du Ir2_Mu_long_Du_2 endif endif ! j1e_type ! --- else write(*, '(A, A, A)') ' Error: The integration type ', trim(tc_integ_type), ' has not been implemented yet' stop endif ! tc_integ_type endif ! read_tc_integ if(write_tc_integ .and. mpi_master) then print*, ' Writing int2_grad1_u12_ao in ', trim(ezfio_filename) // '/work/int2_grad1_u12_ao' open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="write") call ezfio_set_work_empty(.False.) write(11) int2_grad1_u12_ao close(11) call ezfio_set_tc_keywords_io_tc_integ('Read') endif call wall_time(time1) print*, ' wall time for int2_grad1_u12_ao (min) =', (time1-time0)/60.d0 call print_memory_usage() END_PROVIDER ! --- BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_points_final_grid)] BEGIN_DOC ! ! int2_grad1_u12_square_ao = -(1/2) x int dr2 chi_l(r2) chi_j(r2) [grad_1 u(r1,r2)]^2 ! END_DOC implicit none integer :: ipoint, i, j, m, jpoint double precision :: x, y, z, r2 double precision :: dx, dy, dz, dr2 double precision :: dx1, dy1, dz1, dx2, dy2, dz2, dr12 double precision :: tmp_ct, tmp_ct1, tmp_ct2 double precision :: tmp0, tmp1, tmp2 double precision :: tmp3, tmp4, tmp5, tmp6 double precision :: tmp0_x, tmp0_y, tmp0_z double precision :: tmp1_x, tmp1_y, tmp1_z double precision :: time0, time1 PROVIDE j2e_type PROVIDE j1e_type PROVIDE tc_integ_type call wall_time(time0) print*, ' providing int2_grad1_u12_square_ao ...' if(tc_integ_type .eq. "analytic") then write(*, '(A, A, A)') ' Error: The integration type ', trim(tc_integ_type), ' has not been implemented yet.' stop elseif(tc_integ_type .eq. "numeric") then print *, ' Numerical integration over r1 and r2 will be performed' ! TODO combine 1shot & int2_grad1_u12_square_ao_num PROVIDE int2_grad1_u12_square_ao_num int2_grad1_u12_square_ao = int2_grad1_u12_square_ao_num !PROVIDE int2_grad1_u12_square_ao_num_1shot !int2_grad1_u12_square_ao = int2_grad1_u12_square_ao_num_1shot elseif(tc_integ_type .eq. "semi-analytic") then print*, ' Numerical integration over r1, with analytical integration over r2' ! --- if(j2e_type .eq. "None") then int2_grad1_u12_square_ao = 0.d0 elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "None")) then PROVIDE int2_grad1u2_grad2u2 int2_grad1_u12_square_ao = 0.d0 !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (i, j, ipoint) & !$OMP SHARED (int2_grad1_u12_square_ao, ao_num, n_points_final_grid, int2_grad1u2_grad2u2) !$OMP DO SCHEDULE (static) do ipoint = 1, n_points_final_grid do j = 1, ao_num do i = 1, ao_num int2_grad1_u12_square_ao(i,j,ipoint) = int2_grad1u2_grad2u2(i,j,ipoint) enddo enddo enddo !$OMP END DO !$OMP END PARALLEL FREE int2_grad1u2_grad2u2 elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Prod_Gauss")) then PROVIDE mu_erf PROVIDE env_val env_grad if(use_ipp) then ! the term u12_grad1_u12_env_grad1_env is added directly for performance PROVIDE u12sq_envsq grad12_j12 int2_grad1_u12_square_ao = 0.d0 !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (i, j, ipoint) & !$OMP SHARED (int2_grad1_u12_square_ao, ao_num, n_points_final_grid, u12sq_envsq, grad12_j12) !$OMP DO SCHEDULE (static) do ipoint = 1, n_points_final_grid do j = 1, ao_num do i = 1, ao_num int2_grad1_u12_square_ao(i,j,ipoint) = u12sq_envsq(i,j,ipoint) + 0.5d0 * grad12_j12(i,j,ipoint) enddo enddo enddo !$OMP END DO !$OMP END PARALLEL FREE u12sq_envsq grad12_j12 else PROVIDE u12sq_envsq u12_grad1_u12_env_grad1_env grad12_j12 int2_grad1_u12_square_ao = 0.d0 !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (i, j, ipoint) & !$OMP SHARED (int2_grad1_u12_square_ao, ao_num, n_points_final_grid, u12sq_envsq, grad12_j12, u12_grad1_u12_env_grad1_env) !$OMP DO SCHEDULE (static) do ipoint = 1, n_points_final_grid do j = 1, ao_num do i = 1, ao_num int2_grad1_u12_square_ao(i,j,ipoint) = u12sq_envsq(i,j,ipoint) + u12_grad1_u12_env_grad1_env(i,j,ipoint) + 0.5d0 * grad12_j12(i,j,ipoint) enddo enddo enddo !$OMP END DO !$OMP END PARALLEL FREE u12sq_envsq u12_grad1_u12_env_grad1_env grad12_j12 endif ! use_ipp elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Sum_Gauss")) then PROVIDE mu_erf PROVIDE env_type env_val env_grad if(use_ipp) then ! do not free int2_u2_env2 here PROVIDE int2_u2_env2 PROVIDE int2_grad1u2_grad2u2_env2 int2_grad1_u12_square_ao = 0.d0 !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (i, j, ipoint, tmp0_x, tmp0_y, tmp0_z, tmp1, tmp2) & !$OMP SHARED (int2_grad1_u12_square_ao, ao_num, n_points_final_grid, & !$OMP env_val, env_grad, int2_u2_env2, int2_grad1u2_grad2u2_env2) !$OMP DO SCHEDULE (static) do ipoint = 1, n_points_final_grid tmp0_x = env_grad(1,ipoint) tmp0_y = env_grad(2,ipoint) tmp0_z = env_grad(3,ipoint) tmp1 = -0.5d0 * (tmp0_x * tmp0_x + tmp0_y * tmp0_y + tmp0_z * tmp0_z) tmp2 = 0.5d0 * env_val(ipoint) * env_val(ipoint) do j = 1, ao_num do i = 1, ao_num int2_grad1_u12_square_ao(i,j,ipoint) = tmp1 * int2_u2_env2(i,j,ipoint) + tmp2 * int2_grad1u2_grad2u2_env2(i,j,ipoint) enddo enddo enddo !$OMP END DO !$OMP END PARALLEL FREE int2_grad1u2_grad2u2_env2 else PROVIDE u12sq_envsq u12_grad1_u12_env_grad1_env grad12_j12 int2_grad1_u12_square_ao = 0.d0 !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (i, j, ipoint) & !$OMP SHARED (int2_grad1_u12_square_ao, ao_num, n_points_final_grid, u12sq_envsq, grad12_j12, u12_grad1_u12_env_grad1_env) !$OMP DO SCHEDULE (static) do ipoint = 1, n_points_final_grid do j = 1, ao_num do i = 1, ao_num int2_grad1_u12_square_ao(i,j,ipoint) = u12sq_envsq(i,j,ipoint) + u12_grad1_u12_env_grad1_env(i,j,ipoint) + 0.5d0 * grad12_j12(i,j,ipoint) enddo enddo enddo !$OMP END DO !$OMP END PARALLEL FREE u12sq_envsq u12_grad1_u12_env_grad1_env grad12_j12 endif ! use_ipp ! elseif((j2e_type .eq. "Mu") .and. (env_type .eq. "Sum_Gauss")) then ! ! PROVIDE mu_erf ! PROVIDE env_val env_grad ! PROVIDE Ir2_Mu_short_Du2_0 Ir2_Mu_short_Du2_x Ir2_Mu_short_Du2_y Ir2_Mu_short_Du2_z Ir2_Mu_short_Du2_2 ! PROVIDE Ir2_Mu_long_Du2_0 Ir2_Mu_long_Du2_x Ir2_Mu_long_Du2_y Ir2_Mu_long_Du2_z Ir2_Mu_long_Du2_2 ! PROVIDE Ir2_Mu_gauss_Du2 ! ! tmp_ct = 1.d0 / (dsqrt(dacos(-1.d0)) * mu_erf) ! tmp_ct2 = tmp_ct * tmp_ct ! ! int2_grad1_u12_square_ao = 0.d0 ! ! !$OMP PARALLEL & ! !$OMP DEFAULT (NONE) & ! !$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx, dy, dz, dr2, & ! !$OMP tmp1, tmp2, tmp3, tmp4, tmp5, tmp6, & ! !$OMP tmp0_x, tmp0_y, tmp0_z, tmp1_x, tmp1_y, tmp1_z) & ! !$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, & ! !$OMP tmp_ct, tmp_ct2, env_val, env_grad, & ! !$OMP Ir2_Mu_long_Du2_0, Ir2_Mu_long_Du2_x, & ! !$OMP Ir2_Mu_long_Du2_y, Ir2_Mu_long_Du2_z, & ! !$OMP Ir2_Mu_gauss_Du2, Ir2_Mu_long_Du2_2, & ! !$OMP Ir2_Mu_short_Du2_0, Ir2_Mu_short_Du2_x, & ! !$OMP Ir2_Mu_short_Du2_y, Ir2_Mu_short_Du2_z, & ! !$OMP Ir2_Mu_short_Du2_2, int2_grad1_u12_square_ao) ! !$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) ! dr2 = dx*dx + dy*dy + dz*dz ! ! tmp0_x = 0.5d0 * (dr2 * x + env_val(ipoint) * dx) ! tmp0_y = 0.5d0 * (dr2 * y + env_val(ipoint) * dy) ! tmp0_z = 0.5d0 * (dr2 * z + env_val(ipoint) * dz) ! ! tmp1 = 0.25d0 * (env_val(ipoint)*env_val(ipoint) + r2*dr2 + 2.d0*env_val(ipoint)*(x*dx+y*dy+z*dz)) ! tmp3 = 0.25d0 * dr2 ! tmp4 = tmp3 * tmp_ct2 ! tmp5 = 0.50d0 * tmp_ct * (r2*dr2 + env_val(ipoint)*(x*dx+y*dy+z*dz)) ! tmp6 = 0.50d0 * tmp_ct * dr2 ! ! tmp1_x = 0.5d0 * tmp_ct * (2.d0*dr2*x + env_val(ipoint)*dx) ! tmp1_y = 0.5d0 * tmp_ct * (2.d0*dr2*y + env_val(ipoint)*dy) ! tmp1_z = 0.5d0 * tmp_ct * (2.d0*dr2*z + env_val(ipoint)*dz) ! ! do j = 1, ao_num ! do i = 1, ao_num ! ! tmp2 = tmp1_x * Ir2_Mu_long_Du2_x (i,j,ipoint) + tmp1_y * Ir2_Mu_long_Du2_y (i,j,ipoint) + tmp1_z * Ir2_Mu_long_Du2_z (i,j,ipoint) & ! - tmp0_x * Ir2_Mu_short_Du2_x(i,j,ipoint) - tmp0_y * Ir2_Mu_short_Du2_y(i,j,ipoint) - tmp0_z * Ir2_Mu_short_Du2_z(i,j,ipoint) ! ! int2_grad1_u12_square_ao(i,j,ipoint) = tmp1 * Ir2_Mu_short_Du2_0(i,j,ipoint) + tmp2 + tmp3 * Ir2_Mu_short_Du2_2(i,j,ipoint) & ! + tmp4 * Ir2_Mu_gauss_Du2(i,j,ipoint) - tmp5 * Ir2_Mu_long_Du2_0(i,j,ipoint) & ! - tmp6 * Ir2_Mu_long_Du2_2(i,j,ipoint) ! enddo ! enddo ! enddo ! !$OMP END DO ! !$OMP END PARALLEL ! ! int2_grad1_u12_square_ao = -0.5d0 * int2_grad1_u12_square_ao else print *, ' Error in int2_grad1_u12_square_ao: Unknown Jhastrow' stop endif ! j2e_type ! --- if(j1e_type .ne. "None") then PROVIDE elec_num PROVIDE ao_overlap PROVIDE j1e_gradx j1e_grady j1e_gradz tmp_ct1 = 1.d0 / (dsqrt(dacos(-1.d0)) * mu_erf) tmp_ct2 = 1.d0 / (dble(elec_num) - 1.d0) !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (ipoint, i, j, x, y, z, r2, dx1, dy1, dz1, & !$OMP dx2, dy2, dz2, dr12, tmp0, tmp1, tmp2, tmp3, tmp4, & !$OMP tmp0_x, tmp0_y, tmp0_z) & !$OMP SHARED (ao_num, n_points_final_grid, final_grid_points, & !$OMP tmp_ct1, tmp_ct2, env_val, env_grad, & !$OMP j1e_gradx, j1e_grady, j1e_gradz, & !$OMP Ir2_Mu_long_Du_0, Ir2_Mu_long_Du_2, & !$OMP Ir2_Mu_long_Du_x, Ir2_Mu_long_Du_y, & !$OMP Ir2_Mu_long_Du_z, Ir2_Mu_gauss_Du, & !$OMP ao_overlap, int2_grad1_u12_square_ao) !$OMP DO SCHEDULE (static) do ipoint = 1, n_points_final_grid x = final_grid_points(1,ipoint) y = final_grid_points(2,ipoint) z = final_grid_points(3,ipoint) r2 = x*x + y*y + z*z dx1 = env_grad(1,ipoint) dy1 = env_grad(2,ipoint) dz1 = env_grad(3,ipoint) dx2 = j1e_gradx(ipoint) dy2 = j1e_grady(ipoint) dz2 = j1e_gradz(ipoint) dr12 = dx1*dx2 + dy1*dy2 + dz1*dz2 tmp0 = tmp_ct2 * (env_val(ipoint) * (dx2*x + dy2*y + dz2*z) + r2*dr12) tmp1 = tmp_ct2 * dr12 tmp2 = tmp_ct1 * tmp_ct2 * dr12 tmp3 = tmp_ct2 * tmp_ct2 * (dx2*dx2 + dy2*dy2 + dz2*dz2) tmp0_x = tmp_ct2 * (env_val(ipoint) * dx2 + 2.d0 * dr12 * x) tmp0_y = tmp_ct2 * (env_val(ipoint) * dy2 + 2.d0 * dr12 * y) tmp0_z = tmp_ct2 * (env_val(ipoint) * dz2 + 2.d0 * dr12 * z) do j = 1, ao_num do i = 1, ao_num tmp4 = tmp0_x * Ir2_Mu_long_Du_x(i,j,ipoint) + tmp0_y * Ir2_Mu_long_Du_y(i,j,ipoint) + tmp0_z * Ir2_Mu_long_Du_z(i,j,ipoint) int2_grad1_u12_square_ao(i,j,ipoint) = int2_grad1_u12_square_ao(i,j,ipoint) & + tmp0 * Ir2_Mu_long_Du_0(i,j,ipoint) - tmp4 + tmp1 * Ir2_Mu_long_Du_2(i,j,ipoint) & - tmp2 * Ir2_Mu_gauss_Du(i,j,ipoint) & + tmp3 * ao_overlap(i,j) enddo enddo enddo !$OMP END DO !$OMP END PARALLEL FREE Ir2_Mu_long_Du_0 Ir2_Mu_long_Du_x Ir2_Mu_long_Du_y Ir2_Mu_long_Du_z Ir2_Mu_gauss_Du Ir2_Mu_long_Du_2 endif ! j1e_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_u12_square_ao (min) = ', (time1-time0) / 60.d0 call print_memory_usage() END_PROVIDER ! ---