diff --git a/src/bi_ort_ints/no_dressing.irp.f b/src/bi_ort_ints/no_dressing.irp.f index 046e0906..bd225274 100644 --- a/src/bi_ort_ints/no_dressing.irp.f +++ b/src/bi_ort_ints/no_dressing.irp.f @@ -1,7 +1,7 @@ ! --- -BEGIN_PROVIDER [double precision, noL_0e] +BEGIN_PROVIDER [double precision, noL_0e_v0] implicit none integer :: i, j, k @@ -10,7 +10,7 @@ BEGIN_PROVIDER [double precision, noL_0e] double precision, allocatable :: tmp(:) call wall_time(t0) - print*, " Providing noL_0e ..." + print*, " Providing noL_0e_v0 ..." if(elec_alpha_num .eq. elec_beta_num) then @@ -40,7 +40,7 @@ BEGIN_PROVIDER [double precision, noL_0e] !$OMP END DO !$OMP END PARALLEL - noL_0e = -1.d0 * (sum(tmp)) / 6.d0 + noL_0e_v0 = -1.d0 * (sum(tmp)) / 6.d0 deallocate(tmp) @@ -94,9 +94,8 @@ BEGIN_PROVIDER [double precision, noL_0e] call give_integrals_3_body_bi_ort(i, j, k, j, k, i, I_ijk_jki) call give_integrals_3_body_bi_ort(i, j, k, i, k, j, I_ijk_ikj) call give_integrals_3_body_bi_ort(i, j, k, j, i, k, I_ijk_jik) - call give_integrals_3_body_bi_ort(i, j, k, k, j, i, I_ijk_kji) - tmp(i) = tmp(i) + 6.d0 * (2.d0 * I_ijk_ijk + I_ijk_jki - I_ijk_ikj - I_ijk_jik - I_ijk_kji) + tmp(i) = tmp(i) + 6.d0 * (2.d0 * I_ijk_ijk + I_ijk_jki - I_ijk_ikj - 2.d0 * I_ijk_jik) enddo ! k do k = elec_beta_num+1, elec_alpha_num @@ -104,26 +103,25 @@ BEGIN_PROVIDER [double precision, noL_0e] call give_integrals_3_body_bi_ort(i, j, k, i, j, k, I_ijk_ijk) call give_integrals_3_body_bi_ort(i, j, k, j, k, i, I_ijk_jki) call give_integrals_3_body_bi_ort(i, j, k, i, k, j, I_ijk_ikj) - call give_integrals_3_body_bi_ort(i, j, k, j, i, k, I_ijk_jik) call give_integrals_3_body_bi_ort(i, j, k, k, j, i, I_ijk_kji) - tmp(i) = tmp(i) + 3.d0 * (2.d0 * I_ijk_ijk + 2.d0 * I_ijk_jki - I_ijk_ikj - I_ijk_jik - 2.d0 * I_ijk_kji) + tmp(i) = tmp(i) + 6.d0 * (I_ijk_ijk + I_ijk_jki - I_ijk_ikj - I_ijk_kji) enddo ! k enddo ! j enddo ! i !$OMP END DO !$OMP END PARALLEL - noL_0e = -1.d0 * (sum(tmp)) / 6.d0 + noL_0e_v0 = -1.d0 * (sum(tmp)) / 6.d0 deallocate(tmp) endif call wall_time(t1) - print*, " Wall time for noL_0e (min) = ", (t1 - t0)/60.d0 + print*, " Wall time for noL_0e_v0 (min) = ", (t1 - t0)/60.d0 - print*, " noL_0e = ", noL_0e + print*, " noL_0e_v0 = ", noL_0e_v0 END_PROVIDER @@ -322,6 +320,403 @@ END_PROVIDER ! --- +BEGIN_PROVIDER [double precision, noL_0e] + + implicit none + integer :: i, j, k, ipoint + double precision :: t0, t1 + double precision, allocatable :: tmp(:) + double precision, allocatable :: tmp_L(:,:), tmp_R(:,:) + double precision, allocatable :: tmp_M(:,:), tmp_S(:), tmp_O(:), tmp_J(:,:) + double precision, allocatable :: tmp_M_priv(:,:), tmp_S_priv(:), tmp_O_priv(:), tmp_J_priv(:,:) + + + call wall_time(t0) + print*, " Providing noL_0e ..." + + if(elec_alpha_num .eq. elec_beta_num) then + + allocate(tmp(elec_beta_num)) + allocate(tmp_L(n_points_final_grid,3), tmp_R(n_points_final_grid,3)) + + !$OMP PARALLEL & + !$OMP DEFAULT(NONE) & + !$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) & + !$OMP SHARED(elec_beta_num, n_points_final_grid, & + !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & + !$OMP int2_grad1_u12_bimo_t, tmp, final_weight_at_r_vector) + + !$OMP DO + do j = 1, elec_beta_num + + tmp_L = 0.d0 + tmp_R = 0.d0 + do i = 1, elec_beta_num + do ipoint = 1, n_points_final_grid + + tmp_L(ipoint,1) = tmp_L(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) + tmp_L(ipoint,2) = tmp_L(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) + tmp_L(ipoint,3) = tmp_L(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) + + tmp_R(ipoint,1) = tmp_R(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_r_in_r_array_transp(ipoint,i) + tmp_R(ipoint,2) = tmp_R(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_r_in_r_array_transp(ipoint,i) + tmp_R(ipoint,3) = tmp_R(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_r_in_r_array_transp(ipoint,i) + enddo + enddo + + tmp(j) = 0.d0 + do ipoint = 1, n_points_final_grid + tmp(j) = tmp(j) + final_weight_at_r_vector(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3)) + enddo + enddo ! j + !$OMP END DO + !$OMP END PARALLEL + + noL_0e = -2.d0 * sum(tmp) + + deallocate(tmp) + deallocate(tmp_L, tmp_R) + + ! --- + + allocate(tmp_O(n_points_final_grid), tmp_J(n_points_final_grid,3)) + tmp_O = 0.d0 + tmp_J = 0.d0 + + !$OMP PARALLEL & + !$OMP DEFAULT(NONE) & + !$OMP PRIVATE(i, ipoint, tmp_O_priv, tmp_J_priv) & + !$OMP SHARED(elec_beta_num, n_points_final_grid, & + !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & + !$OMP int2_grad1_u12_bimo_t, tmp_O, tmp_J) + + allocate(tmp_O_priv(n_points_final_grid), tmp_J_priv(n_points_final_grid,3)) + tmp_O_priv = 0.d0 + tmp_J_priv = 0.d0 + + !$OMP DO + do i = 1, elec_beta_num + do ipoint = 1, n_points_final_grid + tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i) + tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,i) + tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,i) + tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,i) + enddo + enddo + !$OMP END DO NOWAIT + + !$OMP CRITICAL + tmp_O = tmp_O + tmp_O_priv + tmp_J = tmp_J + tmp_J_priv + !$OMP END CRITICAL + + deallocate(tmp_O_priv, tmp_J_priv) + !$OMP END PARALLEL + + allocate(tmp_M(n_points_final_grid,3), tmp_S(n_points_final_grid)) + tmp_M = 0.d0 + tmp_S = 0.d0 + + !$OMP PARALLEL & + !$OMP DEFAULT(NONE) & + !$OMP PRIVATE(i, j, ipoint, tmp_M_priv, tmp_S_priv) & + !$OMP SHARED(elec_beta_num, n_points_final_grid, & + !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & + !$OMP int2_grad1_u12_bimo_t, tmp_M, tmp_S) + + allocate(tmp_M_priv(n_points_final_grid,3), tmp_S_priv(n_points_final_grid)) + tmp_M_priv = 0.d0 + tmp_S_priv = 0.d0 + + !$OMP DO COLLAPSE(2) + do i = 1, elec_beta_num + do j = 1, elec_beta_num + do ipoint = 1, n_points_final_grid + + tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j) + tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j) + tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j) + + tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) & + + int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) & + + int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) + enddo + enddo + enddo + !$OMP END DO NOWAIT + + !$OMP CRITICAL + tmp_M = tmp_M + tmp_M_priv + tmp_S = tmp_S + tmp_S_priv + !$OMP END CRITICAL + + deallocate(tmp_M_priv, tmp_S_priv) + !$OMP END PARALLEL + + allocate(tmp(n_points_final_grid)) + + do ipoint = 1, n_points_final_grid + + tmp_S(ipoint) = 2.d0 * (tmp_J(ipoint,1)*tmp_J(ipoint,1) + tmp_J(ipoint,2)*tmp_J(ipoint,2) + tmp_J(ipoint,3)*tmp_J(ipoint,3)) - tmp_S(ipoint) + + tmp(ipoint) = final_weight_at_r_vector(ipoint) * ( tmp_O(ipoint) * tmp_S(ipoint) & + - 2.d0 * ( tmp_J(ipoint,1) * tmp_M(ipoint,1) & + + tmp_J(ipoint,2) * tmp_M(ipoint,2) & + + tmp_J(ipoint,3) * tmp_M(ipoint,3))) + enddo + + noL_0e = noL_0e -2.d0 * (sum(tmp)) + + deallocate(tmp) + + else + + allocate(tmp(elec_alpha_num)) + allocate(tmp_L(n_points_final_grid,3), tmp_R(n_points_final_grid,3)) + + !$OMP PARALLEL & + !$OMP DEFAULT(NONE) & + !$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) & + !$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, & + !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & + !$OMP int2_grad1_u12_bimo_t, tmp, final_weight_at_r_vector) + + !$OMP DO + do j = 1, elec_beta_num + + tmp_L = 0.d0 + tmp_R = 0.d0 + do i = elec_beta_num+1, elec_alpha_num + do ipoint = 1, n_points_final_grid + + tmp_L(ipoint,1) = tmp_L(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) + tmp_L(ipoint,2) = tmp_L(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) + tmp_L(ipoint,3) = tmp_L(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) + + tmp_R(ipoint,1) = tmp_R(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_r_in_r_array_transp(ipoint,i) + tmp_R(ipoint,2) = tmp_R(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_r_in_r_array_transp(ipoint,i) + tmp_R(ipoint,3) = tmp_R(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_r_in_r_array_transp(ipoint,i) + enddo + enddo + + tmp(j) = 0.d0 + do ipoint = 1, n_points_final_grid + tmp(j) = tmp(j) + final_weight_at_r_vector(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3)) + enddo + + do i = 1, elec_beta_num + do ipoint = 1, n_points_final_grid + + tmp_L(ipoint,1) = tmp_L(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) + tmp_L(ipoint,2) = tmp_L(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) + tmp_L(ipoint,3) = tmp_L(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) + + tmp_R(ipoint,1) = tmp_R(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_r_in_r_array_transp(ipoint,i) + tmp_R(ipoint,2) = tmp_R(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_r_in_r_array_transp(ipoint,i) + tmp_R(ipoint,3) = tmp_R(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_r_in_r_array_transp(ipoint,i) + enddo + enddo + + do ipoint = 1, n_points_final_grid + tmp(j) = tmp(j) + final_weight_at_r_vector(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3)) + enddo + enddo ! j + !$OMP END DO + !$OMP END PARALLEL + + ! --- + + !$OMP PARALLEL & + !$OMP DEFAULT(NONE) & + !$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) & + !$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, & + !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & + !$OMP int2_grad1_u12_bimo_t, tmp, final_weight_at_r_vector) + + !$OMP DO + do j = elec_beta_num+1, elec_alpha_num + + tmp_L = 0.d0 + tmp_R = 0.d0 + do i = 1, elec_alpha_num + do ipoint = 1, n_points_final_grid + tmp_L(ipoint,1) = tmp_L(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) + tmp_L(ipoint,2) = tmp_L(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) + tmp_L(ipoint,3) = tmp_L(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) + + tmp_R(ipoint,1) = tmp_R(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_r_in_r_array_transp(ipoint,i) + tmp_R(ipoint,2) = tmp_R(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_r_in_r_array_transp(ipoint,i) + tmp_R(ipoint,3) = tmp_R(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_r_in_r_array_transp(ipoint,i) + enddo + enddo + + tmp(j) = 0.d0 + do ipoint = 1, n_points_final_grid + tmp(j) = tmp(j) + 0.5d0 * final_weight_at_r_vector(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3)) + enddo + enddo ! j + !$OMP END DO + !$OMP END PARALLEL + + noL_0e = -2.d0 * sum(tmp) + + deallocate(tmp) + deallocate(tmp_L, tmp_R) + + ! --- + + allocate(tmp_O(n_points_final_grid), tmp_J(n_points_final_grid,3)) + tmp_O = 0.d0 + tmp_J = 0.d0 + + !$OMP PARALLEL & + !$OMP DEFAULT(NONE) & + !$OMP PRIVATE(i, ipoint, tmp_O_priv, tmp_J_priv) & + !$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, & + !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & + !$OMP int2_grad1_u12_bimo_t, tmp_O, tmp_J) + + allocate(tmp_O_priv(n_points_final_grid), tmp_J_priv(n_points_final_grid,3)) + tmp_O_priv = 0.d0 + tmp_J_priv = 0.d0 + + !$OMP DO + do i = 1, elec_beta_num + do ipoint = 1, n_points_final_grid + tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i) + tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,i) + tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,i) + tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,i) + enddo + enddo + !$OMP END DO NOWAIT + + !$OMP DO + do i = elec_beta_num+1, elec_alpha_num + do ipoint = 1, n_points_final_grid + tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + 0.5d0 * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i) + tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,i) + tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,i) + tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,i) + enddo + enddo + !$OMP END DO NOWAIT + + !$OMP CRITICAL + tmp_O = tmp_O + tmp_O_priv + tmp_J = tmp_J + tmp_J_priv + !$OMP END CRITICAL + + deallocate(tmp_O_priv, tmp_J_priv) + !$OMP END PARALLEL + + ! --- + + allocate(tmp_M(n_points_final_grid,3), tmp_S(n_points_final_grid)) + tmp_M = 0.d0 + tmp_S = 0.d0 + + !$OMP PARALLEL & + !$OMP DEFAULT(NONE) & + !$OMP PRIVATE(i, j, ipoint, tmp_M_priv, tmp_S_priv) & + !$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, & + !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & + !$OMP int2_grad1_u12_bimo_t, tmp_M, tmp_S) + + allocate(tmp_M_priv(n_points_final_grid,3), tmp_S_priv(n_points_final_grid)) + tmp_M_priv = 0.d0 + tmp_S_priv = 0.d0 + + !$OMP DO COLLAPSE(2) + do i = 1, elec_beta_num + do j = 1, elec_beta_num + do ipoint = 1, n_points_final_grid + + tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j) + tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j) + tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j) + + tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) & + + int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) & + + int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) + enddo + enddo + enddo + !$OMP END DO NOWAIT + + !$OMP DO COLLAPSE(2) + do i = elec_beta_num+1, elec_alpha_num + do j = 1, elec_beta_num + do ipoint = 1, n_points_final_grid + + tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j) + tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j) + tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j) + + tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i) + tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i) + tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i) + + tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) & + + int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) & + + int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) + enddo + enddo + enddo + !$OMP END DO NOWAIT + + !$OMP DO COLLAPSE(2) + do i = elec_beta_num+1, elec_alpha_num + do j = elec_beta_num+1, elec_alpha_num + do ipoint = 1, n_points_final_grid + + tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j) + tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j) + tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j) + + tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) & + + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) & + + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) + enddo + enddo + enddo + !$OMP END DO NOWAIT + + !$OMP CRITICAL + tmp_M = tmp_M + tmp_M_priv + tmp_S = tmp_S + tmp_S_priv + !$OMP END CRITICAL + + deallocate(tmp_M_priv, tmp_S_priv) + !$OMP END PARALLEL + + allocate(tmp(n_points_final_grid)) + + do ipoint = 1, n_points_final_grid + + tmp_S(ipoint) = 2.d0 * (tmp_J(ipoint,1)*tmp_J(ipoint,1) + tmp_J(ipoint,2)*tmp_J(ipoint,2) + tmp_J(ipoint,3)*tmp_J(ipoint,3)) - tmp_S(ipoint) + + tmp(ipoint) = final_weight_at_r_vector(ipoint) * ( tmp_O(ipoint) * tmp_S(ipoint) & + - 2.d0 * ( tmp_J(ipoint,1) * tmp_M(ipoint,1) & + + tmp_J(ipoint,2) * tmp_M(ipoint,2) & + + tmp_J(ipoint,3) * tmp_M(ipoint,3))) + enddo + + noL_0e = noL_0e -2.d0 * (sum(tmp)) + + deallocate(tmp) + + endif + + call wall_time(t1) + print*, " Wall time for noL_0e (min) = ", (t1 - t0)/60.d0 + + print*, " noL_0e = ", noL_0e + +END_PROVIDER + +! --- + BEGIN_PROVIDER [double precision, noL_1e, (mo_num, mo_num)] implicit none @@ -1028,7 +1423,7 @@ BEGIN_PROVIDER [double precision, noL_2e, (mo_num, mo_num, mo_num, mo_num)] call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 4*n_points_final_grid, 0.5d0 & , tmp1(1,1,1,1), 4*n_points_final_grid, tmp2(1,1,1,1), 4*n_points_final_grid & - , 1.d0, tmp(1,1,1,1), mo_num*mo_num) + , 0.d0, tmp(1,1,1,1), mo_num*mo_num) deallocate(tmp1, tmp2) @@ -1178,7 +1573,7 @@ BEGIN_PROVIDER [double precision, noL_2e, (mo_num, mo_num, mo_num, mo_num)] call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 4*n_points_final_grid, 0.5d0 & , tmp1(1,1,1,1), 4*n_points_final_grid, tmp2(1,1,1,1), 4*n_points_final_grid & - , 1.d0, tmp(1,1,1,1), mo_num*mo_num) + , 0.d0, tmp(1,1,1,1), mo_num*mo_num) deallocate(tmp1, tmp2) diff --git a/src/tc_bi_ortho/test_tc_bi_ortho.irp.f b/src/tc_bi_ortho/test_tc_bi_ortho.irp.f index e827cf75..369efd15 100644 --- a/src/tc_bi_ortho/test_tc_bi_ortho.irp.f +++ b/src/tc_bi_ortho/test_tc_bi_ortho.irp.f @@ -37,9 +37,10 @@ program tc_bi_ortho !call test_no() !call test_no_v0() - !call test_no_0() - call test_no_1() - call test_no_2() + call test_noL_0e() + call test_noL_1e() + !call test_noL_2e_v0() + call test_noL_2e() end @@ -319,7 +320,7 @@ subroutine test_no_v0() print*, ' accu (%) = ', 100.d0*accu/norm return -end subroutine test_no_0 +end ! --- @@ -365,7 +366,7 @@ subroutine test_no() print*, ' accu (%) = ', 100.d0*accu/norm return -end subroutine test_no +end ! --- @@ -502,19 +503,28 @@ end ! --- -subroutine test_no_0() +subroutine test_noL_0e() implicit none - double precision :: accu, norm + double precision :: accu, norm, thr - print*, ' testing no_0 ...' + thr = 1d-8 + + print*, ' testing noL_0e ...' PROVIDE noL_0e_naive + PROVIDE noL_0e_v0 PROVIDE noL_0e accu = dabs(noL_0e_naive - noL_0e) norm = dabs(noL_0e_naive) + if(accu .gt. thr) then + print*, ' problem on noL_0e' + print*, noL_0e_naive, noL_0e + stop + endif + print*, ' accu (%) = ', 100.d0*accu/norm return @@ -522,16 +532,17 @@ end ! --- -subroutine test_no_1() +subroutine test_noL_1e() implicit none integer :: i, j double precision :: accu, contrib, new, ref, thr, norm - print*, ' testing no_1 ...' + print*, ' testing noL_1e ...' PROVIDE noL_1e_naive PROVIDE noL_1e + PROVIDE energy_1e_noL_HF thr = 1d-8 @@ -557,24 +568,68 @@ subroutine test_no_1() print*, ' accu (%) = ', 100.d0*accu/norm - PROVIDE energy_1e_noL_HF + return +end + +! --- + +subroutine test_noL_2e_v0() + + implicit none + integer :: i, j, k, l + double precision :: accu, contrib, new, ref, thr, norm + + print*, ' testing noL_2e_v0 ...' + + PROVIDE noL_2e_naive + PROVIDE noL_2e_v0 + PROVIDE energy_2e_noL_HF + + thr = 1d-8 + + accu = 0.d0 + norm = 0.d0 + do i = 1, mo_num + do j = 1, mo_num + do k = 1, mo_num + do l = 1, mo_num + + new = noL_2e_v0 (l,k,j,i) + ref = noL_2e_naive(l,k,j,i) + contrib = dabs(new - ref) + if(contrib .gt. thr) then + print*, ' problem on noL_2e_v0' + print*, l, k, j, i + print*, ref, new, contrib + stop + endif + + accu += contrib + norm += dabs(ref) + enddo + enddo + enddo + enddo + + print*, ' accu (%) = ', 100.d0*accu/norm return end ! --- -subroutine test_no_2() + +subroutine test_noL_2e() implicit none integer :: i, j, k, l double precision :: accu, contrib, new, ref, thr, norm - print*, ' testing no_2 ...' + print*, ' testing noL_2e ...' PROVIDE noL_2e_naive PROVIDE noL_2e - !PROVIDE energy_2e_noL_HF + PROVIDE energy_2e_noL_HF thr = 1d-8 diff --git a/src/tc_scf/fock_three_hermit.irp.f b/src/tc_scf/fock_three_hermit.irp.f index a936da9b..6c132189 100644 --- a/src/tc_scf/fock_three_hermit.irp.f +++ b/src/tc_scf/fock_three_hermit.irp.f @@ -78,13 +78,16 @@ end ! --- -! TODO DGEMM BEGIN_PROVIDER [double precision, diag_three_elem_hf] implicit none - integer :: i, j, k, ipoint, mm - double precision :: contrib, weight, four_third, one_third, two_third, exchange_int_231 - double precision :: integral_aaa, hthree, integral_aab, integral_abb, integral_bbb + integer :: i, j, k, ipoint, mm + double precision :: contrib, weight, four_third, one_third, two_third, exchange_int_231 + double precision :: integral_aaa, hthree, integral_aab, integral_abb, integral_bbb + double precision, allocatable :: tmp(:) + double precision, allocatable :: tmp_L(:,:), tmp_R(:,:) + double precision, allocatable :: tmp_M(:,:), tmp_S(:), tmp_O(:), tmp_J(:,:) + double precision, allocatable :: tmp_M_priv(:,:), tmp_S_priv(:), tmp_O_priv(:), tmp_J_priv(:,:) PROVIDE mo_l_coef mo_r_coef @@ -131,14 +134,397 @@ BEGIN_PROVIDER [double precision, diag_three_elem_hf] else - provide mo_l_coef mo_r_coef - call give_aaa_contrib(integral_aaa) - call give_aab_contrib(integral_aab) - call give_abb_contrib(integral_abb) - call give_bbb_contrib(integral_bbb) - diag_three_elem_hf = integral_aaa + integral_aab + integral_abb + integral_bbb -! print*,'integral_aaa + integral_aab + integral_abb + integral_bbb' -! print*,integral_aaa , integral_aab , integral_abb , integral_bbb + ! ------------ + ! SLOW VERSION + ! ------------ + + !call give_aaa_contrib(integral_aaa) + !call give_aab_contrib(integral_aab) + !call give_abb_contrib(integral_abb) + !call give_bbb_contrib(integral_bbb) + !diag_three_elem_hf = integral_aaa + integral_aab + integral_abb + integral_bbb + + ! ------------ + ! ------------ + + PROVIDE int2_grad1_u12_bimo_t + PROVIDE mos_l_in_r_array_transp + PROVIDE mos_r_in_r_array_transp + + if(elec_alpha_num .eq. elec_beta_num) then + + allocate(tmp(elec_beta_num)) + allocate(tmp_L(n_points_final_grid,3), tmp_R(n_points_final_grid,3)) + + !$OMP PARALLEL & + !$OMP DEFAULT(NONE) & + !$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) & + !$OMP SHARED(elec_beta_num, n_points_final_grid, & + !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & + !$OMP int2_grad1_u12_bimo_t, tmp, final_weight_at_r_vector) + + !$OMP DO + do j = 1, elec_beta_num + + tmp_L = 0.d0 + tmp_R = 0.d0 + do i = 1, elec_beta_num + do ipoint = 1, n_points_final_grid + + tmp_L(ipoint,1) = tmp_L(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) + tmp_L(ipoint,2) = tmp_L(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) + tmp_L(ipoint,3) = tmp_L(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) + + tmp_R(ipoint,1) = tmp_R(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_r_in_r_array_transp(ipoint,i) + tmp_R(ipoint,2) = tmp_R(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_r_in_r_array_transp(ipoint,i) + tmp_R(ipoint,3) = tmp_R(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_r_in_r_array_transp(ipoint,i) + enddo + enddo + + tmp(j) = 0.d0 + do ipoint = 1, n_points_final_grid + tmp(j) = tmp(j) + final_weight_at_r_vector(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3)) + enddo + enddo ! j + !$OMP END DO + !$OMP END PARALLEL + + diag_three_elem_hf = -2.d0 * sum(tmp) + + deallocate(tmp) + deallocate(tmp_L, tmp_R) + + ! --- + + allocate(tmp_O(n_points_final_grid), tmp_J(n_points_final_grid,3)) + tmp_O = 0.d0 + tmp_J = 0.d0 + + !$OMP PARALLEL & + !$OMP DEFAULT(NONE) & + !$OMP PRIVATE(i, ipoint, tmp_O_priv, tmp_J_priv) & + !$OMP SHARED(elec_beta_num, n_points_final_grid, & + !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & + !$OMP int2_grad1_u12_bimo_t, tmp_O, tmp_J) + + allocate(tmp_O_priv(n_points_final_grid), tmp_J_priv(n_points_final_grid,3)) + tmp_O_priv = 0.d0 + tmp_J_priv = 0.d0 + + !$OMP DO + do i = 1, elec_beta_num + do ipoint = 1, n_points_final_grid + tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i) + tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,i) + tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,i) + tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,i) + enddo + enddo + !$OMP END DO NOWAIT + + !$OMP CRITICAL + tmp_O = tmp_O + tmp_O_priv + tmp_J = tmp_J + tmp_J_priv + !$OMP END CRITICAL + + deallocate(tmp_O_priv, tmp_J_priv) + !$OMP END PARALLEL + + allocate(tmp_M(n_points_final_grid,3), tmp_S(n_points_final_grid)) + tmp_M = 0.d0 + tmp_S = 0.d0 + + !$OMP PARALLEL & + !$OMP DEFAULT(NONE) & + !$OMP PRIVATE(i, j, ipoint, tmp_M_priv, tmp_S_priv) & + !$OMP SHARED(elec_beta_num, n_points_final_grid, & + !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & + !$OMP int2_grad1_u12_bimo_t, tmp_M, tmp_S) + + allocate(tmp_M_priv(n_points_final_grid,3), tmp_S_priv(n_points_final_grid)) + tmp_M_priv = 0.d0 + tmp_S_priv = 0.d0 + + !$OMP DO COLLAPSE(2) + do i = 1, elec_beta_num + do j = 1, elec_beta_num + do ipoint = 1, n_points_final_grid + + tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j) + tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j) + tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j) + + tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + 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 + !$OMP END DO NOWAIT + + !$OMP CRITICAL + tmp_M = tmp_M + tmp_M_priv + tmp_S = tmp_S + tmp_S_priv + !$OMP END CRITICAL + + deallocate(tmp_M_priv, tmp_S_priv) + !$OMP END PARALLEL + + allocate(tmp(n_points_final_grid)) + + do ipoint = 1, n_points_final_grid + + tmp_S(ipoint) = 2.d0 * (tmp_J(ipoint,1)*tmp_J(ipoint,1) + tmp_J(ipoint,2)*tmp_J(ipoint,2) + tmp_J(ipoint,3)*tmp_J(ipoint,3)) - tmp_S(ipoint) + + tmp(ipoint) = final_weight_at_r_vector(ipoint) * ( tmp_O(ipoint) * tmp_S(ipoint) & + - 2.d0 * ( tmp_J(ipoint,1) * tmp_M(ipoint,1) & + + tmp_J(ipoint,2) * tmp_M(ipoint,2) & + + tmp_J(ipoint,3) * tmp_M(ipoint,3))) + enddo + + diag_three_elem_hf = diag_three_elem_hf -2.d0 * (sum(tmp)) + + deallocate(tmp) + + else + + allocate(tmp(elec_alpha_num)) + allocate(tmp_L(n_points_final_grid,3), tmp_R(n_points_final_grid,3)) + + !$OMP PARALLEL & + !$OMP DEFAULT(NONE) & + !$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) & + !$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, & + !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & + !$OMP int2_grad1_u12_bimo_t, tmp, final_weight_at_r_vector) + + !$OMP DO + do j = 1, elec_beta_num + + tmp_L = 0.d0 + tmp_R = 0.d0 + do i = elec_beta_num+1, elec_alpha_num + do ipoint = 1, n_points_final_grid + + tmp_L(ipoint,1) = tmp_L(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) + tmp_L(ipoint,2) = tmp_L(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) + tmp_L(ipoint,3) = tmp_L(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) + + tmp_R(ipoint,1) = tmp_R(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_r_in_r_array_transp(ipoint,i) + tmp_R(ipoint,2) = tmp_R(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_r_in_r_array_transp(ipoint,i) + tmp_R(ipoint,3) = tmp_R(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_r_in_r_array_transp(ipoint,i) + enddo + enddo + + tmp(j) = 0.d0 + do ipoint = 1, n_points_final_grid + tmp(j) = tmp(j) + final_weight_at_r_vector(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3)) + enddo + + do i = 1, elec_beta_num + do ipoint = 1, n_points_final_grid + + tmp_L(ipoint,1) = tmp_L(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) + tmp_L(ipoint,2) = tmp_L(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) + tmp_L(ipoint,3) = tmp_L(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) + + tmp_R(ipoint,1) = tmp_R(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_r_in_r_array_transp(ipoint,i) + tmp_R(ipoint,2) = tmp_R(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_r_in_r_array_transp(ipoint,i) + tmp_R(ipoint,3) = tmp_R(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_r_in_r_array_transp(ipoint,i) + enddo + enddo + + do ipoint = 1, n_points_final_grid + tmp(j) = tmp(j) + final_weight_at_r_vector(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3)) + enddo + enddo ! j + !$OMP END DO + !$OMP END PARALLEL + + ! --- + + !$OMP PARALLEL & + !$OMP DEFAULT(NONE) & + !$OMP PRIVATE(j, i, ipoint, tmp_L, tmp_R) & + !$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, & + !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & + !$OMP int2_grad1_u12_bimo_t, tmp, final_weight_at_r_vector) + + !$OMP DO + do j = elec_beta_num+1, elec_alpha_num + + tmp_L = 0.d0 + tmp_R = 0.d0 + do i = 1, elec_alpha_num + do ipoint = 1, n_points_final_grid + tmp_L(ipoint,1) = tmp_L(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) + tmp_L(ipoint,2) = tmp_L(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) + tmp_L(ipoint,3) = tmp_L(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) + + tmp_R(ipoint,1) = tmp_R(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_r_in_r_array_transp(ipoint,i) + tmp_R(ipoint,2) = tmp_R(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_r_in_r_array_transp(ipoint,i) + tmp_R(ipoint,3) = tmp_R(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_r_in_r_array_transp(ipoint,i) + enddo + enddo + + tmp(j) = 0.d0 + do ipoint = 1, n_points_final_grid + tmp(j) = tmp(j) + 0.5d0 * final_weight_at_r_vector(ipoint) * (tmp_L(ipoint,1)*tmp_R(ipoint,1) + tmp_L(ipoint,2)*tmp_R(ipoint,2) + tmp_L(ipoint,3)*tmp_R(ipoint,3)) + enddo + enddo ! j + !$OMP END DO + !$OMP END PARALLEL + + diag_three_elem_hf = -2.d0 * sum(tmp) + + deallocate(tmp) + deallocate(tmp_L, tmp_R) + + ! --- + + allocate(tmp_O(n_points_final_grid), tmp_J(n_points_final_grid,3)) + tmp_O = 0.d0 + tmp_J = 0.d0 + + !$OMP PARALLEL & + !$OMP DEFAULT(NONE) & + !$OMP PRIVATE(i, ipoint, tmp_O_priv, tmp_J_priv) & + !$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, & + !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & + !$OMP int2_grad1_u12_bimo_t, tmp_O, tmp_J) + + allocate(tmp_O_priv(n_points_final_grid), tmp_J_priv(n_points_final_grid,3)) + tmp_O_priv = 0.d0 + tmp_J_priv = 0.d0 + + !$OMP DO + do i = 1, elec_beta_num + do ipoint = 1, n_points_final_grid + tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i) + tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,i,i) + tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,i,i) + tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,i,i) + enddo + enddo + !$OMP END DO NOWAIT + + !$OMP DO + do i = elec_beta_num+1, elec_alpha_num + do ipoint = 1, n_points_final_grid + tmp_O_priv(ipoint) = tmp_O_priv(ipoint) + 0.5d0 * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,i) + tmp_J_priv(ipoint,1) = tmp_J_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,i) + tmp_J_priv(ipoint,2) = tmp_J_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,i) + tmp_J_priv(ipoint,3) = tmp_J_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,i) + enddo + enddo + !$OMP END DO NOWAIT + + !$OMP CRITICAL + tmp_O = tmp_O + tmp_O_priv + tmp_J = tmp_J + tmp_J_priv + !$OMP END CRITICAL + + deallocate(tmp_O_priv, tmp_J_priv) + !$OMP END PARALLEL + + ! --- + + allocate(tmp_M(n_points_final_grid,3), tmp_S(n_points_final_grid)) + tmp_M = 0.d0 + tmp_S = 0.d0 + + !$OMP PARALLEL & + !$OMP DEFAULT(NONE) & + !$OMP PRIVATE(i, j, ipoint, tmp_M_priv, tmp_S_priv) & + !$OMP SHARED(elec_beta_num, elec_alpha_num, n_points_final_grid, & + !$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & + !$OMP int2_grad1_u12_bimo_t, tmp_M, tmp_S) + + allocate(tmp_M_priv(n_points_final_grid,3), tmp_S_priv(n_points_final_grid)) + tmp_M_priv = 0.d0 + tmp_S_priv = 0.d0 + + !$OMP DO COLLAPSE(2) + do i = 1, elec_beta_num + do j = 1, elec_beta_num + do ipoint = 1, n_points_final_grid + + tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j) + tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j) + tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j) + + tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + 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 + !$OMP END DO NOWAIT + + !$OMP DO COLLAPSE(2) + do i = elec_beta_num+1, elec_alpha_num + do j = 1, elec_beta_num + do ipoint = 1, n_points_final_grid + + tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j) + tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j) + tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j) + + tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,j) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i) + tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,j) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i) + tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,j) * mos_l_in_r_array_transp(ipoint,j) * mos_r_in_r_array_transp(ipoint,i) + + tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + 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 + !$OMP END DO NOWAIT + + !$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 + + tmp_M_priv(ipoint,1) = tmp_M_priv(ipoint,1) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j) + tmp_M_priv(ipoint,2) = tmp_M_priv(ipoint,2) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j) + tmp_M_priv(ipoint,3) = tmp_M_priv(ipoint,3) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,j,i) * mos_l_in_r_array_transp(ipoint,i) * mos_r_in_r_array_transp(ipoint,j) + + tmp_S_priv(ipoint) = tmp_S_priv(ipoint) + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,1,i,j) * int2_grad1_u12_bimo_t(ipoint,1,j,i) & + + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,2,i,j) * int2_grad1_u12_bimo_t(ipoint,2,j,i) & + + 0.5d0 * int2_grad1_u12_bimo_t(ipoint,3,i,j) * int2_grad1_u12_bimo_t(ipoint,3,j,i) + enddo + enddo + enddo + !$OMP END DO NOWAIT + + !$OMP CRITICAL + tmp_M = tmp_M + tmp_M_priv + tmp_S = tmp_S + tmp_S_priv + !$OMP END CRITICAL + + deallocate(tmp_M_priv, tmp_S_priv) + !$OMP END PARALLEL + + allocate(tmp(n_points_final_grid)) + + do ipoint = 1, n_points_final_grid + + tmp_S(ipoint) = 2.d0 * (tmp_J(ipoint,1)*tmp_J(ipoint,1) + tmp_J(ipoint,2)*tmp_J(ipoint,2) + tmp_J(ipoint,3)*tmp_J(ipoint,3)) - tmp_S(ipoint) + + tmp(ipoint) = final_weight_at_r_vector(ipoint) * ( tmp_O(ipoint) * tmp_S(ipoint) & + - 2.d0 * ( tmp_J(ipoint,1) * tmp_M(ipoint,1) & + + tmp_J(ipoint,2) * tmp_M(ipoint,2) & + + tmp_J(ipoint,3) * tmp_M(ipoint,3))) + enddo + + diag_three_elem_hf = diag_three_elem_hf - 2.d0 * (sum(tmp)) + + deallocate(tmp) + + endif + endif @@ -374,3 +760,7 @@ BEGIN_PROVIDER [ double precision, fock_3_w_kl_wla_phi_k, (n_points_final_grid,3 enddo END_PROVIDER + + + +