From 23acd603d01118e0f2ce59fb14568a64d9994335 Mon Sep 17 00:00:00 2001 From: Abdallah Ammar Date: Wed, 1 May 2024 23:17:36 +0200 Subject: [PATCH] removed diag_three_elem_hf --- plugins/local/tc_scf/tc_scf_energy.irp.f | 423 ----------------------- 1 file changed, 423 deletions(-) diff --git a/plugins/local/tc_scf/tc_scf_energy.irp.f b/plugins/local/tc_scf/tc_scf_energy.irp.f index 14d618ae..74ab9d05 100644 --- a/plugins/local/tc_scf/tc_scf_energy.irp.f +++ b/plugins/local/tc_scf/tc_scf_energy.irp.f @@ -40,426 +40,3 @@ END_PROVIDER ! --- -BEGIN_PROVIDER [double precision, diag_three_elem_hf] - - BEGIN_DOC - ! - ! < Phi_left | L | Phi_right > - ! - ! - ! if three_body_h_tc == false and noL_standard == true ==> do a normal ordering - ! - ! todo - ! this should be equivalent to - ! three_body_h_tc == true and noL_standard == false - ! - ! if three_body_h_tc == false and noL_standard == false ==> this is equal to 0 - ! - END_DOC - - 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 - 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 - - if(.not. three_body_h_tc) then - - if(noL_standard) then - PROVIDE noL_0e - diag_three_elem_hf = noL_0e - else - diag_three_elem_hf = 0.d0 - endif - - else - - 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) - !$OMP END PARALLEL - - allocate(tmp(n_points_final_grid)) - - do ipoint = 1, n_points_final_grid - - tmp_S(ipoint) = 2.d0 * (tmp_J(ipoint,1)*tmp_J(ipoint,1) + tmp_J(ipoint,2)*tmp_J(ipoint,2) + tmp_J(ipoint,3)*tmp_J(ipoint,3)) - tmp_S(ipoint) - - tmp(ipoint) = final_weight_at_r_vector(ipoint) * ( tmp_O(ipoint) * tmp_S(ipoint) & - - 2.d0 * ( tmp_J(ipoint,1) * tmp_M(ipoint,1) & - + tmp_J(ipoint,2) * tmp_M(ipoint,2) & - + tmp_J(ipoint,3) * tmp_M(ipoint,3))) - enddo - - diag_three_elem_hf = diag_three_elem_hf -2.d0 * (sum(tmp)) - - deallocate(tmp) - - else ! elec_alpha_num .neq. elec_beta_num - - allocate(tmp(elec_alpha_num)) - allocate(tmp_L(n_points_final_grid,3), tmp_R(n_points_final_grid,3)) - - !$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 ! alpha/beta condition - - endif ! three_body_h_tc - -END_PROVIDER - -! --- -