LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-12 16:33:37 +01:00
Code Releases Activity

added test_int.irp.f

Browse Source
This commit is contained in:
eginer 2022-12-09 18:19:10 +01:00
parent 0f64565cc8
commit 7578ce3450
7 changed files with 95 additions and 131 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

148
src/ao_many_one_e_ints/grad2_jmu_manu.irp.f
View File

@ -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

6
src/ao_many_one_e_ints/grad2_jmu_modif.irp.f
View File

@ -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)

4
src/ao_many_one_e_ints/grad_lapl_jmu_manu.irp.f
View File

@ -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)

46
src/ao_many_one_e_ints/listj1b_sorted.irp.f
View File

@ -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

10
src/ao_tc_eff_map/potential.irp.f
View File

@ -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

2
src/tc_bi_ortho/test_tc_fock.irp.f
View File

@ -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

10
src/tc_scf/test_int.irp.f
View File

@ -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