! --- BEGIN_PROVIDER [ double precision, two_e_tc_integral_alpha, (ao_num, ao_num)] &BEGIN_PROVIDER [ double precision, two_e_tc_integral_beta , (ao_num, ao_num)] BEGIN_DOC ! ! two_e_tc_integral_alpha(k,i) = ON THE AO BASIS ! ! where F^tc_2e is the TWO-BODY part of the TC Fock matrix and k,i are AO basis functions ! END_DOC implicit none integer :: i, j, k, l double precision :: density, density_a, density_b, I_coul, I_kjli double precision :: t0, t1 double precision, allocatable :: tmp_a(:,:), tmp_b(:,:) PROVIDE ao_two_e_tc_tot PROVIDE mo_l_coef mo_r_coef PROVIDE TCSCF_density_matrix_ao_alpha TCSCF_density_matrix_ao_beta two_e_tc_integral_alpha = 0.d0 two_e_tc_integral_beta = 0.d0 !$OMP PARALLEL DEFAULT (NONE) & !$OMP PRIVATE (i, j, k, l, density_a, density_b, density, tmp_a, tmp_b, I_coul, I_kjli) & !$OMP SHARED (ao_num, TCSCF_density_matrix_ao_alpha, TCSCF_density_matrix_ao_beta, ao_two_e_tc_tot, & !$OMP two_e_tc_integral_alpha, two_e_tc_integral_beta) allocate(tmp_a(ao_num,ao_num), tmp_b(ao_num,ao_num)) tmp_a = 0.d0 tmp_b = 0.d0 !$OMP DO do j = 1, ao_num do l = 1, ao_num density_a = TCSCF_density_matrix_ao_alpha(l,j) density_b = TCSCF_density_matrix_ao_beta (l,j) density = density_a + density_b do i = 1, ao_num do k = 1, ao_num I_coul = density * ao_two_e_tc_tot(k,i,l,j) I_kjli = ao_two_e_tc_tot(k,j,l,i) tmp_a(k,i) += I_coul - density_a * I_kjli tmp_b(k,i) += I_coul - density_b * I_kjli enddo enddo enddo enddo !$OMP END DO NOWAIT !$OMP CRITICAL do i = 1, ao_num do j = 1, ao_num two_e_tc_integral_alpha(j,i) += tmp_a(j,i) two_e_tc_integral_beta (j,i) += tmp_b(j,i) enddo enddo !$OMP END CRITICAL deallocate(tmp_a, tmp_b) !$OMP END PARALLEL END_PROVIDER ! --- BEGIN_PROVIDER [ double precision, Fock_matrix_tc_ao_alpha, (ao_num, ao_num)] BEGIN_DOC ! Total alpha TC Fock matrix : h_c + Two-e^TC terms on the AO basis END_DOC implicit none double precision :: t0, t1 Fock_matrix_tc_ao_alpha = ao_one_e_integrals_tc_tot + two_e_tc_integral_alpha END_PROVIDER ! --- BEGIN_PROVIDER [ double precision, Fock_matrix_tc_ao_beta, (ao_num, ao_num)] BEGIN_DOC ! Total beta TC Fock matrix : h_c + Two-e^TC terms on the AO basis END_DOC implicit none Fock_matrix_tc_ao_beta = ao_one_e_integrals_tc_tot + two_e_tc_integral_beta END_PROVIDER ! --- BEGIN_PROVIDER [double precision, Fock_matrix_tc_mo_alpha, (mo_num, mo_num)] BEGIN_DOC ! Total alpha TC Fock matrix : h_c + Two-e^TC terms on the MO basis END_DOC implicit none double precision :: t0, t1, tt0, tt1 double precision, allocatable :: tmp(:,:) PROVIDE mo_l_coef mo_r_coef call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_alpha, size(Fock_matrix_tc_ao_alpha, 1) & , Fock_matrix_tc_mo_alpha, size(Fock_matrix_tc_mo_alpha, 1) ) if(three_body_h_tc) then PROVIDE fock_3e_mo_a Fock_matrix_tc_mo_alpha += fock_3e_mo_a endif END_PROVIDER ! --- BEGIN_PROVIDER [ double precision, Fock_matrix_tc_mo_beta, (mo_num,mo_num) ] BEGIN_DOC ! Total beta TC Fock matrix : h_c + Two-e^TC terms on the MO basis END_DOC implicit none double precision, allocatable :: tmp(:,:) call ao_to_mo_bi_ortho( Fock_matrix_tc_ao_beta, size(Fock_matrix_tc_ao_beta, 1) & , Fock_matrix_tc_mo_beta, size(Fock_matrix_tc_mo_beta, 1) ) if(three_body_h_tc) then PROVIDE fock_3e_mo_b Fock_matrix_tc_mo_beta += fock_3e_mo_b endif END_PROVIDER ! --- BEGIN_PROVIDER [ double precision, grad_non_hermit_left] &BEGIN_PROVIDER [ double precision, grad_non_hermit_right] &BEGIN_PROVIDER [ double precision, grad_non_hermit] implicit none integer :: i, k grad_non_hermit_left = 0.d0 grad_non_hermit_right = 0.d0 do i = 1, elec_beta_num ! doc --> SOMO do k = elec_beta_num+1, elec_alpha_num grad_non_hermit_left = max(grad_non_hermit_left , dabs(Fock_matrix_tc_mo_tot(k,i))) grad_non_hermit_right = max(grad_non_hermit_right, dabs(Fock_matrix_tc_mo_tot(i,k))) enddo enddo do i = 1, elec_beta_num ! doc --> virt do k = elec_alpha_num+1, mo_num grad_non_hermit_left = max(grad_non_hermit_left , dabs(Fock_matrix_tc_mo_tot(k,i))) grad_non_hermit_right = max(grad_non_hermit_right, dabs(Fock_matrix_tc_mo_tot(i,k))) enddo enddo do i = elec_beta_num+1, elec_alpha_num ! SOMO --> virt do k = elec_alpha_num+1, mo_num grad_non_hermit_left = max(grad_non_hermit_left , dabs(Fock_matrix_tc_mo_tot(k,i))) grad_non_hermit_right = max(grad_non_hermit_right, dabs(Fock_matrix_tc_mo_tot(i,k))) enddo enddo grad_non_hermit = max(grad_non_hermit_left, grad_non_hermit_right) END_PROVIDER ! --- BEGIN_PROVIDER [ double precision, Fock_matrix_tc_ao_tot, (ao_num, ao_num) ] implicit none double precision :: t0, t1 PROVIDE mo_l_coef mo_r_coef PROVIDE Fock_matrix_tc_mo_tot call mo_to_ao_bi_ortho( Fock_matrix_tc_mo_tot, size(Fock_matrix_tc_mo_tot, 1) & , Fock_matrix_tc_ao_tot, size(Fock_matrix_tc_ao_tot, 1) ) END_PROVIDER ! --- ! --- BEGIN_PROVIDER [double precision, fock_3e_mo_a, (mo_num, mo_num)] BEGIN_DOC ! ! Fock matrix alpha from three-electron terms ! ! WARNING :: non hermitian if bi-ortho MOS used ! END_DOC implicit none double precision :: ti, tf PROVIDE mo_l_coef mo_r_coef ! CLOSED-SHELL PART PROVIDE fock_3e_mo_cs fock_3e_mo_a = fock_3e_mo_cs if(elec_alpha_num .ne. elec_beta_num) then ! OPEN-SHELL PART PROVIDE fock_3e_mo_a_os fock_3e_mo_a += fock_3e_mo_a_os endif END_PROVIDER ! --- BEGIN_PROVIDER [double precision, fock_3e_mo_b, (mo_num, mo_num)] BEGIN_DOC ! ! Fock matrix beta from three-electron terms ! ! WARNING :: non hermitian if bi-ortho MOS used ! END_DOC implicit none double precision :: ti, tf PROVIDE mo_l_coef mo_r_coef ! CLOSED-SHELL PART PROVIDE fock_3e_mo_cs fock_3e_mo_b = fock_3e_mo_cs if(elec_alpha_num .ne. elec_beta_num) then ! OPEN-SHELL PART PROVIDE fock_3e_mo_b_os fock_3e_mo_b += fock_3e_mo_b_os endif END_PROVIDER ! --- ! --- BEGIN_PROVIDER [double precision, fock_3e_mo_a_os, (mo_num, mo_num)] &BEGIN_PROVIDER [double precision, fock_3e_mo_b_os, (mo_num, mo_num)] BEGIN_DOC ! ! Open Shell part of the Fock matrix from three-electron terms ! ! WARNING :: non hermitian if bi-ortho MOS used ! END_DOC implicit none integer :: a, b, i, j, ipoint double precision :: loc_1, loc_2, loc_3, loc_4 double precision :: ti, tf double precision, allocatable :: Okappa(:), Jkappa(:,:), Obarkappa(:), Jbarkappa(:,:) double precision, allocatable :: tmp_omp_d1(:), tmp_omp_d2(:,:) double precision, allocatable :: tmp_1(:,:), tmp_2(:,:,:,:) double precision, allocatable :: tmp_3(:,:,:), tmp_4(:,:,:) PROVIDE mo_l_coef mo_r_coef ! --- allocate(Jkappa(n_points_final_grid,3), Okappa(n_points_final_grid)) allocate(Jbarkappa(n_points_final_grid,3), Obarkappa(n_points_final_grid)) Jkappa = 0.d0 Okappa = 0.d0 Jbarkappa = 0.d0 Obarkappa = 0.d0 !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (ipoint, i, tmp_omp_d1, tmp_omp_d2) & !$OMP SHARED (n_points_final_grid, elec_beta_num, elec_alpha_num, & !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & !$OMP int2_grad1_u12_bimo_t, Okappa, Jkappa, Obarkappa, Jbarkappa) allocate(tmp_omp_d2(n_points_final_grid,3), tmp_omp_d1(n_points_final_grid)) tmp_omp_d2 = 0.d0 tmp_omp_d1 = 0.d0 !$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 !$OMP END CRITICAL tmp_omp_d2 = 0.d0 tmp_omp_d1 = 0.d0 !$OMP DO do i = elec_beta_num+1, elec_alpha_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 Jbarkappa(ipoint,1) += tmp_omp_d2(ipoint,1) Jbarkappa(ipoint,2) += tmp_omp_d2(ipoint,2) Jbarkappa(ipoint,3) += tmp_omp_d2(ipoint,3) Obarkappa(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) loc_2 = -2.d0 * Obarkappa(ipoint) loc_3 = Obarkappa(ipoint) tmp_1(ipoint,1) = (loc_1 - loc_3) * Jbarkappa(ipoint,1) + loc_2 * Jkappa(ipoint,1) tmp_1(ipoint,2) = (loc_1 - loc_3) * Jbarkappa(ipoint,2) + loc_2 * Jkappa(ipoint,2) tmp_1(ipoint,3) = (loc_1 - loc_3) * Jbarkappa(ipoint,3) + loc_2 * Jkappa(ipoint,3) tmp_1(ipoint,4) = Obarkappa(ipoint) enddo !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (ipoint, i, j, loc_1, loc_2, tmp_omp_d2) & !$OMP SHARED (n_points_final_grid, elec_beta_num, elec_alpha_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 !$OMP DO COLLAPSE(2) do i = 1, elec_beta_num do j = elec_beta_num+1, elec_alpha_num do ipoint = 1, n_points_final_grid loc_1 = mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i) loc_2 = mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j) tmp_omp_d2(ipoint,1) += loc_1 * int2_grad1_u12_bimo_t(ipoint,1,i,j) + loc_2 * int2_grad1_u12_bimo_t(ipoint,1,j,i) tmp_omp_d2(ipoint,2) += loc_1 * int2_grad1_u12_bimo_t(ipoint,2,i,j) + loc_2 * int2_grad1_u12_bimo_t(ipoint,2,j,i) tmp_omp_d2(ipoint,3) += loc_1 * int2_grad1_u12_bimo_t(ipoint,3,i,j) + loc_2 * int2_grad1_u12_bimo_t(ipoint,3,j,i) enddo enddo enddo !$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 tmp_omp_d2 = 0.d0 !$OMP DO COLLAPSE(2) do i = elec_beta_num+1, elec_alpha_num do j = elec_beta_num+1, elec_alpha_num do ipoint = 1, n_points_final_grid loc_1 = mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i) tmp_omp_d2(ipoint,1) += loc_1 * int2_grad1_u12_bimo_t(ipoint,1,i,j) tmp_omp_d2(ipoint,2) += loc_1 * int2_grad1_u12_bimo_t(ipoint,2,i,j) tmp_omp_d2(ipoint,3) += loc_1 * int2_grad1_u12_bimo_t(ipoint,3,i,j) enddo enddo enddo !$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) !$OMP END PARALLEL ! --- allocate(tmp_2(n_points_final_grid,4,mo_num,mo_num)) !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (ipoint, a, b) & !$OMP SHARED (n_points_final_grid, mo_num, & !$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) !$OMP DO COLLAPSE(2) do a = 1, mo_num do b = 1, mo_num do ipoint = 1, n_points_final_grid tmp_2(ipoint,1,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,1,b,a) tmp_2(ipoint,2,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,2,b,a) tmp_2(ipoint,3,b,a) = final_weight_at_r_vector(ipoint) * int2_grad1_u12_bimo_t(ipoint,3,b,a) enddo enddo enddo !$OMP END DO !$OMP END PARALLEL !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (ipoint, a, b, i) & !$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, elec_alpha_num, & !$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, & !$OMP tmp_2) !$OMP DO COLLAPSE(2) do a = 1, mo_num do b = 1, mo_num 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, 1.d0 & , tmp_2(1,1,1,1), size(tmp_2, 1) * size(tmp_2, 2) & , tmp_1(1,1), 1 & , 0.d0, fock_3e_mo_b_os(1,1), 1) deallocate(tmp_1, tmp_2) ! --- allocate(tmp_3(n_points_final_grid,2,mo_num), tmp_4(n_points_final_grid,2,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, Jbarkappa, tmp_3, tmp_4) !$OMP DO do b = 1, mo_num tmp_3(:,:,b) = 0.d0 tmp_4(:,:,b) = 0.d0 do ipoint = 1, n_points_final_grid tmp_3(ipoint,1,b) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,b) loc_1 = -2.0d0 * mos_r_in_r_array_transp(ipoint,b) tmp_4(ipoint,1,b) = loc_1 * ( Jbarkappa(ipoint,1) * (Jkappa(ipoint,1) + 0.25d0 * Jbarkappa(ipoint,1)) & + Jbarkappa(ipoint,2) * (Jkappa(ipoint,2) + 0.25d0 * Jbarkappa(ipoint,2)) & + Jbarkappa(ipoint,3) * (Jkappa(ipoint,3) + 0.25d0 * Jbarkappa(ipoint,3)) ) tmp_4(ipoint,2,b) = mos_r_in_r_array_transp(ipoint,b) enddo enddo !$OMP END DO !$OMP END PARALLEL !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (ipoint, b, i, loc_1, loc_2, loc_3, loc_4) & !$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, elec_alpha_num, & !$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, Jbarkappa, tmp_3, tmp_4) !$OMP DO do b = 1, mo_num do i = 1, elec_beta_num do ipoint = 1, n_points_final_grid loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) loc_2 = mos_r_in_r_array_transp(ipoint,i) tmp_3(ipoint,2,b) += loc_1 * ( Jbarkappa(ipoint,1) * int2_grad1_u12_bimo_t(ipoint,1,b,i) & + Jbarkappa(ipoint,2) * int2_grad1_u12_bimo_t(ipoint,2,b,i) & + Jbarkappa(ipoint,3) * int2_grad1_u12_bimo_t(ipoint,3,b,i) ) tmp_4(ipoint,1,b) += loc_2 * ( Jbarkappa(ipoint,1) * int2_grad1_u12_bimo_t(ipoint,1,i,b) & + Jbarkappa(ipoint,2) * int2_grad1_u12_bimo_t(ipoint,2,i,b) & + Jbarkappa(ipoint,3) * int2_grad1_u12_bimo_t(ipoint,3,i,b) ) enddo enddo enddo !$OMP END DO !$OMP END PARALLEL !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (ipoint, b, i, j, loc_1, loc_2, loc_3) & !$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, elec_alpha_num, & !$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) !$OMP DO do b = 1, mo_num do i = 1, elec_beta_num do j = elec_beta_num+1, elec_alpha_num do ipoint = 1, n_points_final_grid loc_2 = mos_r_in_r_array_transp(ipoint,b) tmp_4(ipoint,1,b) += loc_2 * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) & + int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) & + int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) ) enddo enddo enddo do i = elec_beta_num+1, elec_alpha_num do j = elec_beta_num+1, elec_alpha_num do ipoint = 1, n_points_final_grid loc_2 = 0.5d0 * mos_r_in_r_array_transp(ipoint,b) tmp_4(ipoint,1,b) += loc_2 * ( int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) & + int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) & + int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) ) enddo enddo enddo enddo !$OMP END DO !$OMP END PARALLEL ! --- call dgemm( 'T', 'N', mo_num, mo_num, 2*n_points_final_grid, 1.d0 & , tmp_3(1,1,1), 2*n_points_final_grid & , tmp_4(1,1,1), 2*n_points_final_grid & , 1.d0, fock_3e_mo_b_os(1,1), mo_num) deallocate(tmp_3, tmp_4) ! --- fock_3e_mo_a_os = fock_3e_mo_b_os allocate(tmp_1(n_points_final_grid,1)) do ipoint = 1, n_points_final_grid tmp_1(ipoint,1) = Obarkappa(ipoint) + 2.d0 * Okappa(ipoint) enddo allocate(tmp_2(n_points_final_grid,1,mo_num,mo_num)) !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (ipoint, a, b, i) & !$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, elec_alpha_num, & !$OMP final_weight_at_r_vector, int2_grad1_u12_bimo_t, & !$OMP tmp_2) !$OMP DO COLLAPSE(2) do a = 1, mo_num do b = 1, mo_num tmp_2(:,1,b,a) = 0.d0 do i = elec_beta_num+1, elec_alpha_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,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', n_points_final_grid, mo_num*mo_num, 1.d0 & , tmp_2(1,1,1,1), size(tmp_2, 1) * size(tmp_2, 2) & , tmp_1(1,1), 1 & , 1.d0, fock_3e_mo_a_os(1,1), 1) deallocate(tmp_1, tmp_2) ! --- allocate(tmp_3(n_points_final_grid,8,mo_num), tmp_4(n_points_final_grid,8,mo_num)) !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (ipoint, b) & !$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, Jbarkappa, tmp_3, tmp_4) !$OMP DO do b = 1, mo_num tmp_3(:,:,b) = 0.d0 tmp_4(:,:,b) = 0.d0 do ipoint = 1, n_points_final_grid tmp_3(ipoint,1,b) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,b) tmp_4(ipoint,8,b) = mos_r_in_r_array_transp(ipoint,b) enddo enddo !$OMP END DO !$OMP END PARALLEL !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (ipoint, b, i, loc_1, loc_2, loc_3, loc_4) & !$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, elec_alpha_num, & !$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, Jbarkappa, 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_4(ipoint,5,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,1,i,b) tmp_4(ipoint,6,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,2,i,b) tmp_4(ipoint,7,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,3,i,b) enddo enddo do i = elec_beta_num+1, elec_alpha_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_3 = 2.d0 * loc_1 loc_2 = mos_r_in_r_array_transp(ipoint,i) loc_4 = 2.d0 * loc_2 tmp_3(ipoint,5,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,1,b,i) tmp_3(ipoint,6,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,2,b,i) tmp_3(ipoint,7,b) -= loc_1 * int2_grad1_u12_bimo_t(ipoint,3,b,i) tmp_3(ipoint,8,b) += loc_3 * ( (Jkappa(ipoint,1) + 0.5d0 * Jbarkappa(ipoint,1)) * int2_grad1_u12_bimo_t(ipoint,1,b,i) & + (Jkappa(ipoint,2) + 0.5d0 * Jbarkappa(ipoint,2)) * int2_grad1_u12_bimo_t(ipoint,2,b,i) & + (Jkappa(ipoint,3) + 0.5d0 * Jbarkappa(ipoint,3)) * int2_grad1_u12_bimo_t(ipoint,3,b,i) ) tmp_4(ipoint,1,b) += loc_4 * ( (Jkappa(ipoint,1) + 0.5d0 * Jbarkappa(ipoint,1)) * int2_grad1_u12_bimo_t(ipoint,1,i,b) & + (Jkappa(ipoint,2) + 0.5d0 * Jbarkappa(ipoint,2)) * int2_grad1_u12_bimo_t(ipoint,2,i,b) & + (Jkappa(ipoint,3) + 0.5d0 * Jbarkappa(ipoint,3)) * int2_grad1_u12_bimo_t(ipoint,3,i,b) ) 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,5,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,1,i,b) tmp_4(ipoint,6,b) += loc_2 * int2_grad1_u12_bimo_t(ipoint,2,i,b) tmp_4(ipoint,7,b) += loc_2 * 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) & !$OMP SHARED (n_points_final_grid, mo_num, elec_beta_num, elec_alpha_num, & !$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 = elec_beta_num+1, elec_alpha_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,8,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_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) ) loc_1 = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,i) loc_3 = mos_r_in_r_array_transp(ipoint,j) tmp_3(ipoint,8,b) -= loc_1 * ( int2_grad1_u12_bimo_t(ipoint,1,b,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) & + int2_grad1_u12_bimo_t(ipoint,2,b,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) & + int2_grad1_u12_bimo_t(ipoint,3,b,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) ) tmp_4(ipoint,1,b) -= loc_3 * ( int2_grad1_u12_bimo_t(ipoint,1,j,i) * int2_grad1_u12_bimo_t(ipoint,1,i,b) & + int2_grad1_u12_bimo_t(ipoint,2,j,i) * int2_grad1_u12_bimo_t(ipoint,2,i,b) & + int2_grad1_u12_bimo_t(ipoint,3,j,i) * int2_grad1_u12_bimo_t(ipoint,3,i,b) ) enddo enddo enddo do i = elec_beta_num+1, elec_alpha_num do j = elec_beta_num+1, elec_alpha_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 = 0.5d0 * mos_r_in_r_array_transp(ipoint,b) loc_3 = mos_r_in_r_array_transp(ipoint,i) tmp_3(ipoint,8,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_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 !$OMP END PARALLEL ! --- call dgemm( 'T', 'N', mo_num, mo_num, 8*n_points_final_grid, 1.d0 & , tmp_3(1,1,1), 8*n_points_final_grid & , tmp_4(1,1,1), 8*n_points_final_grid & , 1.d0, fock_3e_mo_a_os(1,1), mo_num) deallocate(tmp_3, tmp_4) deallocate(Jkappa, Okappa) END_PROVIDER ! --- BEGIN_PROVIDER [double precision, fock_3e_mo_cs, (mo_num, mo_num)] implicit none integer :: a, b, i, j, ipoint double precision :: ti, tf double precision :: loc_1, loc_2, loc_3 double precision, allocatable :: Okappa(:), Jkappa(:,:) double precision, allocatable :: tmp_omp_d1(:), tmp_omp_d2(:,:) double precision, allocatable :: tmp_1(:,:), tmp_2(:,:,:,:), tmp_22(:,:,:) double precision, allocatable :: tmp_3(:,:,:), tmp_4(:,:,:) PROVIDE mo_l_coef mo_r_coef ! --- allocate(Jkappa(n_points_final_grid,3), Okappa(n_points_final_grid)) Jkappa = 0.d0 Okappa = 0.d0 !$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 !$OMP END PARALLEL call dgemv( 'T', 4*n_points_final_grid, mo_num, -2.d0 & , tmp_22(1,1,1), size(tmp_22, 1) * size(tmp_22, 2) & , tmp_1(1,1), 1 & , 0.d0, fock_3e_mo_cs(1,a), 1) enddo deallocate(tmp_22) else allocate(tmp_2(n_points_final_grid,4,mo_num,mo_num)) !$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 !$OMP END PARALLEL call dgemv( 'T', 4*n_points_final_grid, mo_num*mo_num, -2.d0 & , tmp_2(1,1,1,1), size(tmp_2, 1) * size(tmp_2, 2) & , tmp_1(1,1), 1 & , 0.d0, fock_3e_mo_cs(1,1), 1) deallocate(tmp_2) endif deallocate(tmp_1) ! --- allocate(tmp_3(n_points_final_grid,5,mo_num), tmp_4(n_points_final_grid,5,mo_num)) !$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_mo_cs(1,1), mo_num) deallocate(tmp_3, tmp_4) deallocate(Jkappa, Okappa) ! --- END_PROVIDER ! ---