! --- BEGIN_PROVIDER [double precision, fock_3e_uhf_mo_cs, (mo_num, mo_num)] implicit none integer :: a, b, i, j, ipoint double precision :: ti, tf double precision :: loc_1, loc_2, loc_3 double precision, allocatable :: Okappa(:), Jkappa(:,:) double precision, allocatable :: tmp_omp_d1(:), tmp_omp_d2(:,:) double precision, allocatable :: tmp_1(:,:), tmp_2(:,:,:,:), tmp_22(:,:,:) double precision, allocatable :: tmp_3(:,:,:), tmp_4(:,:,:) PROVIDE mo_l_coef mo_r_coef !print *, ' PROVIDING fock_3e_uhf_mo_cs ...' !call wall_time(ti) ! --- allocate(Jkappa(n_points_final_grid,3), Okappa(n_points_final_grid)) Jkappa = 0.d0 Okappa = 0.d0 !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (ipoint, i, tmp_omp_d1, tmp_omp_d2) & !$OMP SHARED (n_points_final_grid, elec_beta_num, & !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & !$OMP int2_grad1_u12_bimo_t, Okappa, Jkappa) allocate(tmp_omp_d2(n_points_final_grid,3), tmp_omp_d1(n_points_final_grid)) tmp_omp_d2 = 0.d0 tmp_omp_d1 = 0.d0 !$OMP DO do i = 1, elec_beta_num do ipoint = 1, n_points_final_grid tmp_omp_d2(ipoint,1) += int2_grad1_u12_bimo_t(ipoint,1,i,i) tmp_omp_d2(ipoint,2) += int2_grad1_u12_bimo_t(ipoint,2,i,i) tmp_omp_d2(ipoint,3) += int2_grad1_u12_bimo_t(ipoint,3,i,i) tmp_omp_d1(ipoint) += mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i) enddo enddo !$OMP END DO NOWAIT !$OMP CRITICAL do ipoint = 1, n_points_final_grid Jkappa(ipoint,1) += tmp_omp_d2(ipoint,1) Jkappa(ipoint,2) += tmp_omp_d2(ipoint,2) Jkappa(ipoint,3) += tmp_omp_d2(ipoint,3) Okappa(ipoint) += tmp_omp_d1(ipoint) enddo !$OMP END CRITICAL deallocate(tmp_omp_d2, tmp_omp_d1) !$OMP END PARALLEL ! --- allocate(tmp_1(n_points_final_grid,4)) do ipoint = 1, n_points_final_grid loc_1 = 2.d0 * Okappa(ipoint) tmp_1(ipoint,1) = loc_1 * Jkappa(ipoint,1) tmp_1(ipoint,2) = loc_1 * Jkappa(ipoint,2) tmp_1(ipoint,3) = loc_1 * Jkappa(ipoint,3) tmp_1(ipoint,4) = Okappa(ipoint) enddo !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (ipoint, i, j, loc_1, tmp_omp_d2) & !$OMP SHARED (n_points_final_grid, elec_beta_num, & !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & !$OMP int2_grad1_u12_bimo_t, tmp_1) allocate(tmp_omp_d2(n_points_final_grid,3)) tmp_omp_d2 = 0.d0 !$OMP DO COLLAPSE(2) do i = 1, elec_beta_num do j = 1, elec_beta_num do ipoint = 1, n_points_final_grid loc_1 = mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i) tmp_omp_d2(ipoint,1) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,1,i,j) tmp_omp_d2(ipoint,2) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,2,i,j) tmp_omp_d2(ipoint,3) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,3,i,j) enddo enddo enddo !$OMP END DO NOWAIT !$OMP CRITICAL do ipoint = 1, n_points_final_grid tmp_1(ipoint,1) += tmp_omp_d2(ipoint,1) tmp_1(ipoint,2) += tmp_omp_d2(ipoint,2) tmp_1(ipoint,3) += tmp_omp_d2(ipoint,3) enddo !$OMP END CRITICAL deallocate(tmp_omp_d2) !$OMP END PARALLEL ! --- if(tc_save_mem) then allocate(tmp_22(n_points_final_grid,4,mo_num)) do a = 1, mo_num !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (ipoint, b, i) & !$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, a, & !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & !$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, & !$OMP tmp_22) !$OMP DO do b = 1, mo_num do ipoint = 1, n_points_final_grid tmp_22(ipoint,1,b) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,b,a) tmp_22(ipoint,2,b) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,b,a) tmp_22(ipoint,3,b) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,b,a) enddo tmp_22(:,4,b) = 0.d0 do i = 1, elec_beta_num do ipoint = 1, n_points_final_grid tmp_22(ipoint,4,b) -= final_weight_at_r_vector(ipoint) * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,a) & + int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,a) & + int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,a) ) enddo enddo enddo !$OMP END DO !$OMP END PARALLEL call dgemv( 'T', 4*n_points_final_grid, mo_num, -2.d0 & , tmp_22(1,1,1), size(tmp_22, 1) * size(tmp_22, 2) & , tmp_1(1,1), 1 & , 0.d0, fock_3e_uhf_mo_cs(1,a), 1) enddo deallocate(tmp_22) else allocate(tmp_2(n_points_final_grid,4,mo_num,mo_num)) !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (ipoint, a, b, i) & !$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, & !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & !$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, & !$OMP tmp_2) !$OMP DO COLLAPSE(2) do a = 1, mo_num do b = 1, mo_num do ipoint = 1, n_points_final_grid tmp_2(ipoint,1,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,b,a) tmp_2(ipoint,2,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,b,a) tmp_2(ipoint,3,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,b,a) enddo tmp_2(:,4,b,a) = 0.d0 do i = 1, elec_beta_num do ipoint = 1, n_points_final_grid tmp_2(ipoint,4,b,a) -= final_weight_at_r_vector(ipoint) * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,a) & + int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,a) & + int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,a) ) enddo enddo enddo enddo !$OMP END DO !$OMP END PARALLEL call dgemv( 'T', 4*n_points_final_grid, mo_num*mo_num, -2.d0 & , tmp_2(1,1,1,1), size(tmp_2, 1) * size(tmp_2, 2) & , tmp_1(1,1), 1 & , 0.d0, fock_3e_uhf_mo_cs(1,1), 1) deallocate(tmp_2) endif deallocate(tmp_1) ! --- allocate(tmp_3(n_points_final_grid,5,mo_num), tmp_4(n_points_final_grid,5,mo_num)) !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (ipoint, b, loc_1, loc_2) & !$OMP SHARED (n_points_final_grid, mo_num, & !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & !$OMP final_weight_at_r_vector, Jkappa, tmp_3, tmp_4) !$OMP DO do b = 1, mo_num tmp_3(:,:,b) = 0.d0 tmp_4(:,:,b) = 0.d0 do ipoint = 1, n_points_final_grid tmp_3(ipoint,1,b) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,b) tmp_4(ipoint,1,b) = -2.d0 * mos_r_in_r_array_transp(ipoint,b) * ( Jkappa(ipoint,1) * Jkappa(ipoint,1) & + Jkappa(ipoint,2) * Jkappa(ipoint,2) & + Jkappa(ipoint,3) * Jkappa(ipoint,3) ) tmp_4(ipoint,5,b) = mos_r_in_r_array_transp(ipoint,b) enddo enddo !$OMP END DO !$OMP END PARALLEL !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (ipoint, b, i, loc_1, loc_2) & !$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, & !$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, & !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & !$OMP Jkappa, tmp_3, tmp_4) !$OMP DO do b = 1, mo_num do i = 1, elec_beta_num do ipoint = 1, n_points_final_grid loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) loc_2 = mos_r_in_r_array_transp(ipoint,i) tmp_3(ipoint,2,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,1,b,i) tmp_3(ipoint,3,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,2,b,i) tmp_3(ipoint,4,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,3,b,i) tmp_3(ipoint,5,b) += 2.d0 * loc_1 * ( Jkappa(ipoint,1) * int2_grad1_u12_bimo_t(ipoint,1,b,i) & + Jkappa(ipoint,2) * int2_grad1_u12_bimo_t(ipoint,2,b,i) & + Jkappa(ipoint,3) * int2_grad1_u12_bimo_t(ipoint,3,b,i) ) tmp_4(ipoint,2,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,1,i,b) tmp_4(ipoint,3,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,2,i,b) tmp_4(ipoint,4,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,3,i,b) tmp_4(ipoint,1,b) += 2.d0 * loc_2 * ( Jkappa(ipoint,1) * int2_grad1_u12_bimo_t(ipoint,1,i,b) & + Jkappa(ipoint,2) * int2_grad1_u12_bimo_t(ipoint,2,i,b) & + Jkappa(ipoint,3) * int2_grad1_u12_bimo_t(ipoint,3,i,b) ) enddo enddo enddo !$OMP END DO !$OMP END PARALLEL !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (ipoint, b, i, j, loc_1, loc_2, loc_3) & !$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, & !$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, & !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & !$OMP tmp_3, tmp_4) !$OMP DO do b = 1, mo_num do i = 1, elec_beta_num do j = 1, elec_beta_num do ipoint = 1, n_points_final_grid loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,j) loc_2 = mos_r_in_r_array_transp(ipoint,b) loc_3 = mos_r_in_r_array_transp(ipoint,i) tmp_3(ipoint,5,b) -= loc_1 * ( int2_grad1_u12_bimo_t(ipoint,1,b,i) * int2_grad1_u12_bimo_t(ipoint,1,i,j) & + int2_grad1_u12_bimo_t(ipoint,2,b,i) * int2_grad1_u12_bimo_t(ipoint,2,i,j) & + int2_grad1_u12_bimo_t(ipoint,3,b,i) * int2_grad1_u12_bimo_t(ipoint,3,i,j) ) tmp_4(ipoint,1,b) += ( loc_2 * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) & + int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) & + int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) ) & - loc_3 * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,b) & + int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,b) & + int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,b) ) ) enddo enddo enddo enddo !$OMP END DO !$OMP END PARALLEL ! --- call dgemm( 'T', 'N', mo_num, mo_num, 5*n_points_final_grid, 1.d0 & , tmp_3(1,1,1), 5*n_points_final_grid & , tmp_4(1,1,1), 5*n_points_final_grid & , 1.d0, fock_3e_uhf_mo_cs(1,1), mo_num) deallocate(tmp_3, tmp_4) deallocate(Jkappa, Okappa) ! --- !call wall_time(tf) !print *, ' total Wall time for fock_3e_uhf_mo_cs =', (tf - ti) / 60.d0 END_PROVIDER ! ---