! --- subroutine deb_no_0e_gpu() use cutc_module implicit none integer :: i, j, k, l, ipoint double precision :: acc_thr, err_tot, nrm_tot, err_loc double precision :: noL_0e double precision :: noL_0e_gpu(1) double precision, allocatable :: int2_grad1_u12_ao(:,:,:,:) double precision, allocatable :: tmp(:,:,:,:) double precision, allocatable :: int2_grad1_u12_bimo_t(:,:,:,:) PROVIDE mo_l_coef mo_r_coef PROVIDE mos_l_in_r_array_transp mos_r_in_r_array_transp allocate(int2_grad1_u12_ao(ao_num,ao_num,n_points_final_grid,3)) print*, ' Reading int2_grad1_u12_ao from ', trim(ezfio_filename) // '/work/int2_grad1_u12_ao' open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="read") read(11) int2_grad1_u12_ao close(11) allocate(tmp(mo_num,mo_num,n_points_final_grid,3)) allocate(int2_grad1_u12_bimo_t(n_points_final_grid,3,mo_num,mo_num)) !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (ipoint) & !$OMP SHARED (ao_num, mo_num, n_points_final_grid, int2_grad1_u12_ao, tmp) !$OMP DO SCHEDULE (dynamic) do ipoint = 1, n_points_final_grid call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,1), ao_num, tmp(1,1,ipoint,1), mo_num) call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,2), ao_num, tmp(1,1,ipoint,2), mo_num) call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,3), ao_num, tmp(1,1,ipoint,3), mo_num) enddo !$OMP END DO !$OMP END PARALLEL deallocate(int2_grad1_u12_ao) !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (i, j, ipoint) & !$OMP SHARED (mo_num, n_points_final_grid, tmp, int2_grad1_u12_bimo_t) !$OMP DO COLLAPSE(2) SCHEDULE (dynamic) do ipoint = 1, n_points_final_grid do i = 1, mo_num do j = 1, mo_num int2_grad1_u12_bimo_t(ipoint,1,j,i) = tmp(j,i,ipoint,1) int2_grad1_u12_bimo_t(ipoint,2,j,i) = tmp(j,i,ipoint,2) int2_grad1_u12_bimo_t(ipoint,3,j,i) = tmp(j,i,ipoint,3) enddo enddo enddo !$OMP END DO !$OMP END PARALLEL deallocate(tmp) ! --- call cutc_no_0e(n_points_final_grid, mo_num, elec_alpha_num, elec_beta_num, & final_weight_at_r_vector(1), & mos_l_in_r_array_transp(1,1), mos_r_in_r_array_transp(1,1), & int2_grad1_u12_bimo_t(1,1,1,1), noL_0e_gpu(1)) ! --- call provide_no_0e(n_points_final_grid, mo_num, elec_alpha_num, elec_beta_num, & final_weight_at_r_vector(1), & mos_l_in_r_array_transp(1,1), mos_r_in_r_array_transp(1,1), & int2_grad1_u12_bimo_t(1,1,1,1), noL_0e) ! --- deallocate(int2_grad1_u12_bimo_t) print *, 'noL_0e CPU = ', noL_0e print *, 'noL_0e GPU = ', noL_0e_gpu(1) err_tot = dabs(noL_0e - noL_0e_gpu(1)) nrm_tot = dabs(noL_0e) print *, ' absolute accuracy on noL_0e (%) =', 100.d0 * err_tot / nrm_tot return end ! ---