diff --git a/src/ao_many_one_e_ints/grad2_jmu_manu.irp.f b/src/ao_many_one_e_ints/grad2_jmu_manu.irp.f index 9bb16475..c25d8055 100644 --- a/src/ao_many_one_e_ints/grad2_jmu_manu.irp.f +++ b/src/ao_many_one_e_ints/grad2_jmu_manu.irp.f @@ -31,7 +31,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p !$OMP beta_ij,center_ij_1s,factor_ij_1s, & !$OMP int_j1b,alpha_1s_inv, centr_1s, expo_coef_1s, coef_tmp) & !$OMP SHARED (n_points_final_grid, ao_num, List_comb_b3_size_thr, & - !$OMP final_grid_points, n_max_fit_slat, & + !$OMP final_grid_points, ng_fit_jast, & !$OMP expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf, & !$OMP ao_prod_dist_grid, ao_prod_sigma, ao_overlap_abs_grid,ao_prod_center,dsqpi_3_2, & !$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, ao_abs_comb_b3_j1b, & @@ -59,11 +59,11 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p + (B_center(2) - r(2)) * (B_center(2) - r(2)) & + (B_center(3) - r(3)) * (B_center(3) - r(3)) - do i_fit = 1, n_max_fit_slat + do i_fit = 1, ng_fit_jast expo_fit = expo_gauss_j_mu_1_erf(i_fit) call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s) - if(factor_ij_1s*dabs(coef*int_j1b)*dsqpi_3_2*beta_ij**(-3/2).lt.1.d-15)cycle +! if(factor_ij_1s*dabs(coef*int_j1b)*dsqpi_3_2*beta_ij**(-3/2).lt.1.d-15)cycle coef_fit = coef_gauss_j_mu_1_erf(i_fit) alpha_1s = beta + expo_fit @@ -130,31 +130,27 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_no_v, (ao_num, int2_grad1u2_grad2u2_j1b2_test_no_v(:,:,:) = 0.d0 -! !$OMP PARALLEL DEFAULT (NONE) & -! !$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center,& -! !$OMP coef_fit, expo_fit, int_fit_v, tmp,int_gauss,int_j1b,factor_ij_1s,beta_ij,center_ij_1s) & -! !$OMP SHARED (n_points_final_grid, ao_num, final_grid_points,List_comb_b3_size_thr,& -! !$OMP final_grid_points_transp, n_max_fit_slat, & -! !$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, & -! !$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, & -! !$OMP List_comb_thr_b3_cent, int2_grad1u2_grad2u2_j1b2_test_no_v, ao_abs_comb_b3_j1b,& -! !$OMP ao_overlap_abs,dsqpi_3_2) -! !$OMP DO SCHEDULE(dynamic) -! do i = 1, ao_num -! do j = 1, ao_num - do i = 14,14 - do j = 17,17 + !$OMP PARALLEL DEFAULT (NONE) & + !$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center,& + !$OMP coef_fit, expo_fit, int_fit_v, tmp,int_gauss,int_j1b,factor_ij_1s,beta_ij,center_ij_1s) & + !$OMP SHARED (n_points_final_grid, ao_num, final_grid_points,List_comb_b3_size_thr,& + !$OMP final_grid_points_transp, ng_fit_jast, & + !$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, & + !$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, & + !$OMP List_comb_thr_b3_cent, int2_grad1u2_grad2u2_j1b2_test_no_v, ao_abs_comb_b3_j1b,& + !$OMP ao_overlap_abs,dsqpi_3_2) + !$OMP DO SCHEDULE(dynamic) + do ipoint = 1, n_points_final_grid + r(1) = final_grid_points(1,ipoint) + r(2) = final_grid_points(2,ipoint) + r(3) = final_grid_points(3,ipoint) + do i = 1, ao_num + do j = i, ao_num if(ao_overlap_abs(j,i) .lt. 1.d-12) then cycle endif -! if(ipoint==1)then -! if(i+j.lt.10)then -! print*,j,i -! endif -! endif -! do i_1s = 1, List_comb_b3_size_thr(j,i) - do i_1s = 1, 1 + do i_1s = 1, List_comb_b3_size_thr(j,i) coef = List_comb_thr_b3_coef (i_1s,j,i) beta = List_comb_thr_b3_expo (i_1s,j,i) @@ -163,23 +159,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_no_v, (ao_num, B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i) B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i) B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i) -! if(ipoint==1)then -! if(i+j.lt.10)then -! print*,coef,beta -! print*,B_center -! endif -! endif -! do i_fit = 1, n_max_fit_slat - do i_fit = 15,15 - if(j==17.and.i==14)then - print*,i_fit,i_1s - endif -! do ipoint = 1, n_points_final_grid - do ipoint = 4,4 - r(1) = final_grid_points(1,ipoint) - r(2) = final_grid_points(2,ipoint) - r(3) = final_grid_points(3,ipoint) + do i_fit = 1, ng_fit_jast expo_fit = expo_gauss_1_erf_x_2(i_fit) ! call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s) @@ -188,9 +169,6 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_no_v, (ao_num, ! call overlap_gauss_r12_ao_with1s_v(B_center, beta, final_grid_points_transp, & ! expo_fit, i, j, int_fit_v, n_points_final_grid) -! if(ipoint == 4)then -! print*,'ipoint == 4 !!' -! endif int_gauss = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j) int2_grad1u2_grad2u2_j1b2_test_no_v(j,i,ipoint) += coef_fit * int_gauss @@ -201,16 +179,16 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_no_v, (ao_num, enddo enddo -! !$OMP END DO -! !$OMP END PARALLEL + !$OMP END DO + !$OMP END PARALLEL -! do ipoint = 1, n_points_final_grid -! do i = 1, ao_num -! do j = 1, i-1 -! int2_grad1u2_grad2u2_j1b2_test_no_v(j,i,ipoint) = int2_grad1u2_grad2u2_j1b2_test_no_v(i,j,ipoint) -! enddo -! enddo -! enddo + do ipoint = 1, n_points_final_grid + do i = 1, ao_num + do j = 1, i-1 + int2_grad1u2_grad2u2_j1b2_test_no_v(j,i,ipoint) = int2_grad1u2_grad2u2_j1b2_test_no_v(i,j,ipoint) + enddo + enddo + enddo call wall_time(wall1) print*, ' wall time for int2_grad1u2_grad2u2_j1b2_test_no_v', wall1 - wall0 @@ -218,13 +196,13 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_no_v, (ao_num, END_PROVIDER BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_num, n_points_final_grid)] - - BEGIN_DOC - ! - ! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 [1 - erf(mu r12)]^2 - ! - END_DOC - +! +! BEGIN_DOC +! ! +! ! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 [1 - erf(mu r12)]^2 +! ! +! END_DOC +! implicit none integer :: i, j, ipoint, i_1s, i_fit double precision :: r(3), expo_fit, coef_fit @@ -240,33 +218,27 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n double precision :: int_j1b int2_grad1u2_grad2u2_j1b2_test(:,:,:) = 0.d0 - -! !$OMP PARALLEL DEFAULT (NONE) & -! !$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center,& -! !$OMP coef_fit, expo_fit, int_fit_v, tmp,int_j1b) & -! !$OMP SHARED (n_points_final_grid, ao_num, List_comb_b3_size_thr,& -! !$OMP final_grid_points_transp, n_max_fit_slat, & -! !$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, & -! !$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, & -! !$OMP List_comb_thr_b3_cent, int2_grad1u2_grad2u2_j1b2_test,& -! !$OMP ao_abs_comb_b3_j1b,ao_overlap_abs) - +! + !$OMP PARALLEL DEFAULT (NONE) & + !$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center,& + !$OMP coef_fit, expo_fit, int_fit_v, tmp,int_j1b) & + !$OMP SHARED (n_points_final_grid, ao_num, List_comb_b3_size_thr,& + !$OMP final_grid_points_transp, ng_fit_jast, & + !$OMP expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, & + !$OMP List_comb_thr_b3_coef, List_comb_thr_b3_expo, & + !$OMP List_comb_thr_b3_cent, int2_grad1u2_grad2u2_j1b2_test,& + !$OMP ao_abs_comb_b3_j1b,ao_overlap_abs) +! allocate(int_fit_v(n_points_final_grid)) !$OMP DO SCHEDULE(dynamic) -! do i = 1, ao_num -! do j = i, ao_num - do i = 14,14 - do j = 17,17 + do i = 1, ao_num + do j = i, ao_num if(ao_overlap_abs(j,i) .lt. 1.d-12) then cycle endif -! if(i+j.lt.10)then -! print*,j,i -! endif -! do i_1s = 1, List_comb_b3_size_thr(j,i) - do i_1s = 1, 1 + do i_1s = 1, List_comb_b3_size_thr(j,i) coef = List_comb_thr_b3_coef (i_1s,j,i) beta = List_comb_thr_b3_expo (i_1s,j,i) @@ -275,22 +247,14 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i) B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i) B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i) -! if(i+j.lt.10)then -! print*,coef,beta -! print*,B_center -! endif -! do i_fit = 1, n_max_fit_slat - do i_fit = 15,15 + do i_fit = 1, ng_fit_jast expo_fit = expo_gauss_1_erf_x_2(i_fit) coef_fit = -0.25d0 * coef_gauss_1_erf_x_2(i_fit) * coef - if(j==17.and.i==14)then - print*,i_fit,i_1s - endif - call overlap_gauss_r12_ao_with1s_v(B_center, beta, final_grid_points_transp, & - expo_fit, i, j, int_fit_v, n_points_final_grid) + call overlap_gauss_r12_ao_with1s_v(B_center, beta, final_grid_points_transp, size(final_grid_points_transp,1),& + expo_fit, i, j, int_fit_v, size(int_fit_v,1),n_points_final_grid) do ipoint = 1, n_points_final_grid int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) += coef_fit * int_fit_v(ipoint) @@ -301,9 +265,9 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n enddo enddo enddo -! !$OMP END DO + !$OMP END DO deallocate(int_fit_v) -! !$OMP END PARALLEL + !$OMP END PARALLEL do ipoint = 1, n_points_final_grid do i = 2, ao_num diff --git a/src/ao_many_one_e_ints/grad2_jmu_modif.irp.f b/src/ao_many_one_e_ints/grad2_jmu_modif.irp.f index 39249e0a..872bfaef 100644 --- a/src/ao_many_one_e_ints/grad2_jmu_modif.irp.f +++ b/src/ao_many_one_e_ints/grad2_jmu_modif.irp.f @@ -351,7 +351,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2, (ao_num, ao_num, n_points ! --- int_fit = NAI_pol_mult_erf_ao_with1s(i, j, expo_fit, r, 1.d+9, r) - if(dabs(int_fit) .lt. 1d-10) cycle +! if(dabs(int_fit) .lt. 1d-10) cycle tmp += coef_fit * int_fit @@ -375,9 +375,9 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2, (ao_num, ao_num, n_points centr_1s(3) = alpha_1s_inv * (beta * B_center(3) + expo_fit * r(3)) expo_coef_1s = beta * expo_fit * alpha_1s_inv * dist - if(expo_coef_1s .gt. 80.d0) cycle +! if(expo_coef_1s .gt. 80.d0) cycle coef_tmp = coef * coef_fit * dexp(-expo_coef_1s) - if(dabs(coef_tmp) .lt. 1d-10) cycle +! if(dabs(coef_tmp) .lt. 1d-10) cycle int_fit = NAI_pol_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r) diff --git a/src/ao_many_one_e_ints/grad_lapl_jmu_manu.irp.f b/src/ao_many_one_e_ints/grad_lapl_jmu_manu.irp.f index b8c0801a..1b457d68 100644 --- a/src/ao_many_one_e_ints/grad_lapl_jmu_manu.irp.f +++ b/src/ao_many_one_e_ints/grad_lapl_jmu_manu.irp.f @@ -221,7 +221,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po !$OMP beta_ij_u, factor_ij_1s_u, center_ij_1s_u, & !$OMP coef_fit, expo_fit, int_fit, tmp,coeftot,int_j1b) & !$OMP SHARED (n_points_final_grid, ao_num, & - !$OMP final_grid_points, n_max_fit_slat, & + !$OMP final_grid_points, ng_fit_jast, & !$OMP expo_gauss_j_mu_x, coef_gauss_j_mu_x, & !$OMP List_comb_thr_b2_coef, List_comb_thr_b2_expo,List_comb_b2_size_thr, & !$OMP List_comb_thr_b2_cent, v_ij_u_cst_mu_j1b_test,ao_abs_comb_b2_j1b, & @@ -248,7 +248,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i) B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i) - do i_fit = 1, n_max_fit_slat + do i_fit = 1, ng_fit_jast expo_fit = expo_gauss_j_mu_x(i_fit) coef_fit = coef_gauss_j_mu_x(i_fit) diff --git a/src/ao_many_one_e_ints/listj1b_sorted.irp.f b/src/ao_many_one_e_ints/listj1b_sorted.irp.f index 4ef5db99..606664f8 100644 --- a/src/ao_many_one_e_ints/listj1b_sorted.irp.f +++ b/src/ao_many_one_e_ints/listj1b_sorted.irp.f @@ -109,18 +109,18 @@ END_PROVIDER beta = List_all_comb_b3_expo (i_1s) center(1:3) = List_all_comb_b3_cent(1:3,i_1s) if(dabs(coef).lt.thr)cycle -! int_j1b = 0.d0 -! do ipoint = 1, n_points_final_grid -! r(1:3) = final_grid_points(1:3,ipoint) -! weight = final_weight_at_r_vector(ipoint) -! dist = ( center(1) - r(1) )*( center(1) - r(1) ) -! dist += ( center(2) - r(2) )*( center(2) - r(2) ) -! dist += ( center(3) - r(3) )*( center(3) - r(3) ) -! int_j1b += dabs(aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j))*dexp(-beta*dist) * weight -! enddo -! if(dabs(coef)*dabs(int_j1b).gt.thr)then + int_j1b = 0.d0 + do ipoint = 1, n_points_final_grid + r(1:3) = final_grid_points(1:3,ipoint) + weight = final_weight_at_r_vector(ipoint) + dist = ( center(1) - r(1) )*( center(1) - r(1) ) + dist += ( center(2) - r(2) )*( center(2) - r(2) ) + dist += ( center(3) - r(3) )*( center(3) - r(3) ) + int_j1b += dabs(aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j))*dexp(-beta*dist) * weight + enddo + if(dabs(coef)*dabs(int_j1b).gt.thr)then List_comb_b3_size_thr(j,i) += 1 -! endif + endif enddo enddo enddo @@ -157,22 +157,22 @@ END_PROVIDER beta = max(beta,1.d-10) center(1:3) = List_all_comb_b3_cent(1:3,i_1s) if(dabs(coef).lt.thr)cycle -! int_j1b = 0.d0 -! do ipoint = 1, n_points_final_grid -! r(1:3) = final_grid_points(1:3,ipoint) -! weight = final_weight_at_r_vector(ipoint) -! dist = ( center(1) - r(1) )*( center(1) - r(1) ) -! dist += ( center(2) - r(2) )*( center(2) - r(2) ) -! dist += ( center(3) - r(3) )*( center(3) - r(3) ) -! int_j1b += dabs(aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j))*dexp(-beta*dist) * weight -! enddo -! if(dabs(coef)*dabs(int_j1b).gt.thr)then + int_j1b = 0.d0 + do ipoint = 1, n_points_final_grid + r(1:3) = final_grid_points(1:3,ipoint) + weight = final_weight_at_r_vector(ipoint) + dist = ( center(1) - r(1) )*( center(1) - r(1) ) + dist += ( center(2) - r(2) )*( center(2) - r(2) ) + dist += ( center(3) - r(3) )*( center(3) - r(3) ) + int_j1b += dabs(aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,j))*dexp(-beta*dist) * weight + enddo + if(dabs(coef)*dabs(int_j1b).gt.thr)then icount += 1 List_comb_thr_b3_coef(icount,j,i) = coef List_comb_thr_b3_expo(icount,j,i) = beta List_comb_thr_b3_cent(1:3,icount,j,i) = center(1:3) -! ao_abs_comb_b3_j1b(icount,j,i) = int_j1b -! endif + ao_abs_comb_b3_j1b(icount,j,i) = int_j1b + endif enddo enddo enddo diff --git a/src/ao_tc_eff_map/potential.irp.f b/src/ao_tc_eff_map/potential.irp.f index 67d572e5..37291563 100644 --- a/src/ao_tc_eff_map/potential.irp.f +++ b/src/ao_tc_eff_map/potential.irp.f @@ -165,7 +165,7 @@ end expo_gauss_1_erf_x_2 = (/ 6.23519457d0 /) tmp = mu_erf * mu_erf - do i = 1, n_max_fit_slat + do i = 1, ng_fit_jast expo_gauss_1_erf_x_2(i) = tmp * expo_gauss_1_erf_x_2(i) enddo @@ -175,7 +175,7 @@ end expo_gauss_1_erf_x_2 = (/ 55.39184787d0, 3.92151407d0 /) tmp = mu_erf * mu_erf - do i = 1, n_max_fit_slat + do i = 1, ng_fit_jast expo_gauss_1_erf_x_2(i) = tmp * expo_gauss_1_erf_x_2(i) enddo @@ -185,7 +185,7 @@ end expo_gauss_1_erf_x_2 = (/ 19.90272209d0, 3.2671671d0 , 336.47320445d0 /) tmp = mu_erf * mu_erf - do i = 1, n_max_fit_slat + do i = 1, ng_fit_jast expo_gauss_1_erf_x_2(i) = tmp * expo_gauss_1_erf_x_2(i) enddo @@ -195,7 +195,7 @@ end expo_gauss_1_erf_x_2 = (/ 6467.28126d0, 46.9071990d0, 9.09617721d0, 2.76883328d0, 360.367093d0 /) tmp = mu_erf * mu_erf - do i = 1, n_max_fit_slat + do i = 1, ng_fit_jast expo_gauss_1_erf_x_2(i) = tmp * expo_gauss_1_erf_x_2(i) enddo @@ -205,7 +205,7 @@ end expo_gauss_1_erf_x_2 = (/ 2.54293498d+01, 1.40317872d+02, 7.14630801d+00, 2.65517675d+00, 1.45142619d+03, 1.00000000d+04 /) tmp = mu_erf * mu_erf - do i = 1, n_max_fit_slat + do i = 1, ng_fit_jast expo_gauss_1_erf_x_2(i) = tmp * expo_gauss_1_erf_x_2(i) enddo diff --git a/src/tc_bi_ortho/test_tc_fock.irp.f b/src/tc_bi_ortho/test_tc_fock.irp.f index a49a5958..26446daf 100644 --- a/src/tc_bi_ortho/test_tc_fock.irp.f +++ b/src/tc_bi_ortho/test_tc_fock.irp.f @@ -32,7 +32,7 @@ subroutine test_3e print*,'htot = ',htot print*,'' print*,'' - print*,'TC_one= ',TC_HF_one_electron_energy + print*,'TC_one= ',tc_hf_one_e_energy print*,'TC_two= ',TC_HF_two_e_energy print*,'TC_3e = ',diag_three_elem_hf print*,'TC_tot= ',TC_HF_energy diff --git a/src/tc_scf/test_int.irp.f b/src/tc_scf/test_int.irp.f index c470d1b4..1d0b0f8c 100644 --- a/src/tc_scf/test_int.irp.f +++ b/src/tc_scf/test_int.irp.f @@ -305,16 +305,16 @@ subroutine routine_int2_grad1u2_grad2u2_j1b2 do i = 1, ao_num do j = 1, ao_num array(j,i,l,k) += int2_grad1u2_grad2u2_j1b2_test_no_v(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight -! array(j,i,l,k) += int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight +! !array(j,i,l,k) += int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight array_ref(j,i,l,k) += int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight -! array(j,i,l,k) += ints(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight -! array_ref(j,i,l,k) += int2_grad1u2_grad2u2_j1b2(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight -! array_ref(j,i,l,k) += ints(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight +! !array(j,i,l,k) += ints(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight +! !array_ref(j,i,l,k) += int2_grad1u2_grad2u2_j1b2(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight +! !array_ref(j,i,l,k) += ints(j,i,ipoint) * aos_in_r_array(k,ipoint) * aos_in_r_array(l,ipoint) * weight if(dabs(int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint)).gt.1.d-6)then if(dabs(int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) - int2_grad1u2_grad2u2_j1b2_test_no_v(j,i,ipoint)).gt.1.d-6)then print*,j,i,ipoint print*,int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) , int2_grad1u2_grad2u2_j1b2_test_no_v(j,i,ipoint), dabs(int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) - int2_grad1u2_grad2u2_j1b2_test_no_v(j,i,ipoint)) - print*,int2_grad1u2_grad2u2_j1b2_test(i,j,ipoint) , int2_grad1u2_grad2u2_j1b2_test_no_v(i,j,ipoint), dabs(int2_grad1u2_grad2u2_j1b2_test(i,j,ipoint) - int2_grad1u2_grad2u2_j1b2_test_no_v(i,j,ipoint)) +! print*,int2_grad1u2_grad2u2_j1b2_test(i,j,ipoint) , int2_grad1u2_grad2u2_j1b2_test_no_v(i,j,ipoint), dabs(int2_grad1u2_grad2u2_j1b2_test(i,j,ipoint) - int2_grad1u2_grad2u2_j1b2_test_no_v(i,j,ipoint)) stop endif endif