mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-19 20:42:36 +01:00
418 lines
13 KiB
Fortran
418 lines
13 KiB
Fortran
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! ---
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subroutine deb_no_2e_gpu()
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use cutc_module
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implicit none
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integer :: i, j, k, l, ipoint
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double precision :: acc_thr, err_tot, nrm_tot, err_loc
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double precision, allocatable :: int2_grad1_u12_ao(:,:,:,:)
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double precision, allocatable :: tmp(:,:,:,:)
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double precision, allocatable :: int2_grad1_u12_bimo_t(:,:,:,:)
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double precision, allocatable :: noL_2e(:,:,:,:)
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double precision, allocatable :: noL_2e_gpu(:,:,:,:)
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PROVIDE mo_l_coef mo_r_coef
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PROVIDE mos_l_in_r_array_transp mos_r_in_r_array_transp
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allocate(int2_grad1_u12_ao(ao_num,ao_num,n_points_final_grid,3))
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print*, ' Reading int2_grad1_u12_ao from ', trim(ezfio_filename) // '/work/int2_grad1_u12_ao'
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="read")
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read(11) int2_grad1_u12_ao
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close(11)
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allocate(tmp(mo_num,mo_num,n_points_final_grid,3))
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allocate(int2_grad1_u12_bimo_t(n_points_final_grid,3,mo_num,mo_num))
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint) &
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!$OMP SHARED (ao_num, mo_num, n_points_final_grid, int2_grad1_u12_ao, tmp)
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!$OMP DO SCHEDULE (dynamic)
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do ipoint = 1, n_points_final_grid
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call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,1), ao_num, tmp(1,1,ipoint,1), mo_num)
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call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,2), ao_num, tmp(1,1,ipoint,2), mo_num)
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call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,3), ao_num, tmp(1,1,ipoint,3), mo_num)
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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deallocate(int2_grad1_u12_ao)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, j, ipoint) &
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!$OMP SHARED (mo_num, n_points_final_grid, tmp, int2_grad1_u12_bimo_t)
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!$OMP DO COLLAPSE(2) SCHEDULE (dynamic)
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do ipoint = 1, n_points_final_grid
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do i = 1, mo_num
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do j = 1, mo_num
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int2_grad1_u12_bimo_t(ipoint,1,j,i) = tmp(j,i,ipoint,1)
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int2_grad1_u12_bimo_t(ipoint,2,j,i) = tmp(j,i,ipoint,2)
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int2_grad1_u12_bimo_t(ipoint,3,j,i) = tmp(j,i,ipoint,3)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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deallocate(tmp)
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! ---
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allocate(noL_2e_gpu(mo_num,mo_num,mo_num,mo_num))
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call cutc_no_2e(n_points_final_grid, mo_num, elec_alpha_num, elec_beta_num, &
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final_weight_at_r_vector(1), &
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mos_l_in_r_array_transp(1,1), mos_r_in_r_array_transp(1,1), &
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int2_grad1_u12_bimo_t(1,1,1,1), noL_2e_gpu(1,1,1,1))
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! ---
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allocate(noL_2e(mo_num,mo_num,mo_num,mo_num))
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call provide_no_2e(n_points_final_grid, mo_num, elec_alpha_num, elec_beta_num, &
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final_weight_at_r_vector(1), &
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mos_l_in_r_array_transp(1,1), mos_r_in_r_array_transp(1,1), &
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int2_grad1_u12_bimo_t(1,1,1,1), noL_2e(1,1,1,1))
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! ---
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deallocate(int2_grad1_u12_bimo_t)
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acc_thr = 1d-12
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err_tot = 0.d0
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nrm_tot = 0.d0
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do i = 1, mo_num
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do j = 1, mo_num
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do k = 1, mo_num
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do l = 1, mo_num
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err_loc = dabs(noL_2e(l,k,j,i) - noL_2e_gpu(l,k,j,i))
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if(err_loc > acc_thr) then
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print*, " error on", l, k, j, i
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print*, " CPU res", noL_2e (l,k,j,i)
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print*, " GPU res", noL_2e_gpu(l,k,j,i)
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stop
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endif
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err_tot = err_tot + err_loc
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nrm_tot = nrm_tot + dabs(noL_2e(l,k,j,i))
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enddo
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enddo
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enddo
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enddo
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print *, ' absolute accuracy on noL_2e (%) =', 100.d0 * err_tot / nrm_tot
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deallocate(noL_2e)
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deallocate(noL_2e_gpu)
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return
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end
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! ---
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subroutine deb_no_2e_gpu_tmp()
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use cutc_module
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implicit none
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integer :: i, j, k, l, m, ipoint
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double precision :: acc_thr, err_tot, nrm_tot, err_loc
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double precision, allocatable :: int2_grad1_u12_ao(:,:,:,:)
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double precision, allocatable :: tmp(:,:,:,:)
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double precision, allocatable :: int2_grad1_u12_bimo_t(:,:,:,:)
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double precision, allocatable :: tmpO(:), tmpO_gpu(:)
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double precision, allocatable :: tmpJ(:,:), tmpJ_gpu(:,:)
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double precision, allocatable :: tmpA(:,:,:), tmpA_gpu(:,:,:)
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double precision, allocatable :: tmpB(:,:,:), tmpB_gpu(:,:,:)
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double precision, allocatable :: tmpC(:,:,:,:), tmpC_gpu(:,:,:,:)
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double precision, allocatable :: tmpD(:,:,:,:), tmpD_gpu(:,:,:,:)
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double precision, allocatable :: tmpE(:,:,:,:), tmpE_gpu(:,:,:,:)
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double precision, allocatable :: noL_2e(:,:,:,:), noL_2e_gpu(:,:,:,:)
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PROVIDE mo_l_coef mo_r_coef
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PROVIDE mos_l_in_r_array_transp mos_r_in_r_array_transp
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allocate(int2_grad1_u12_ao(ao_num,ao_num,n_points_final_grid,3))
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print*, ' Reading int2_grad1_u12_ao from ', trim(ezfio_filename) // '/work/int2_grad1_u12_ao'
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="read")
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read(11) int2_grad1_u12_ao
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close(11)
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allocate(tmp(mo_num,mo_num,n_points_final_grid,3))
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allocate(int2_grad1_u12_bimo_t(n_points_final_grid,3,mo_num,mo_num))
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint) &
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!$OMP SHARED (ao_num, mo_num, n_points_final_grid, int2_grad1_u12_ao, tmp)
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!$OMP DO SCHEDULE (dynamic)
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do ipoint = 1, n_points_final_grid
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call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,1), ao_num, tmp(1,1,ipoint,1), mo_num)
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call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,2), ao_num, tmp(1,1,ipoint,2), mo_num)
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call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,3), ao_num, tmp(1,1,ipoint,3), mo_num)
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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deallocate(int2_grad1_u12_ao)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, j, ipoint) &
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!$OMP SHARED (mo_num, n_points_final_grid, tmp, int2_grad1_u12_bimo_t)
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!$OMP DO COLLAPSE(2) SCHEDULE (dynamic)
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do ipoint = 1, n_points_final_grid
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do i = 1, mo_num
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do j = 1, mo_num
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int2_grad1_u12_bimo_t(ipoint,1,j,i) = tmp(j,i,ipoint,1)
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int2_grad1_u12_bimo_t(ipoint,2,j,i) = tmp(j,i,ipoint,2)
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int2_grad1_u12_bimo_t(ipoint,3,j,i) = tmp(j,i,ipoint,3)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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deallocate(tmp)
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! ---
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allocate(tmpO_gpu(n_points_final_grid))
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allocate(tmpJ_gpu(n_points_final_grid,3))
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allocate(tmpA_gpu(n_points_final_grid,3,mo_num))
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allocate(tmpB_gpu(n_points_final_grid,3,mo_num))
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allocate(tmpC_gpu(n_points_final_grid,4,mo_num,mo_num))
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allocate(tmpD_gpu(n_points_final_grid,4,mo_num,mo_num))
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allocate(tmpE_gpu(mo_num,mo_num,mo_num,mo_num))
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allocate(noL_2e_gpu(mo_num,mo_num,mo_num,mo_num))
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call deb_no_2e(n_points_final_grid, mo_num, elec_alpha_num, elec_beta_num, &
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final_weight_at_r_vector(1), &
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mos_l_in_r_array_transp(1,1), mos_r_in_r_array_transp(1,1), &
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int2_grad1_u12_bimo_t(1,1,1,1), &
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tmpO_gpu(1), tmpJ_gpu(1,1), tmpA_gpu(1,1,1), tmpB_gpu(1,1,1), &
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tmpC_gpu(1,1,1,1), tmpD_gpu(1,1,1,1), tmpE_gpu(1,1,1,1), &
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noL_2e_gpu(1,1,1,1))
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! ---
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allocate(tmpO(n_points_final_grid))
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allocate(tmpJ(n_points_final_grid,3))
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allocate(tmpA(n_points_final_grid,3,mo_num))
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allocate(tmpB(n_points_final_grid,3,mo_num))
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allocate(tmpC(n_points_final_grid,4,mo_num,mo_num))
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allocate(tmpD(n_points_final_grid,4,mo_num,mo_num))
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allocate(tmpE(mo_num,mo_num,mo_num,mo_num))
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allocate(noL_2e(mo_num,mo_num,mo_num,mo_num))
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call provide_no_2e_tmp(n_points_final_grid, mo_num, elec_alpha_num, elec_beta_num, &
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final_weight_at_r_vector(1), &
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mos_l_in_r_array_transp(1,1), mos_r_in_r_array_transp(1,1), &
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int2_grad1_u12_bimo_t(1,1,1,1), &
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tmpO(1), tmpJ(1,1), tmpA(1,1,1), tmpB(1,1,1), &
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tmpC(1,1,1,1), tmpD(1,1,1,1), tmpE(1,1,1,1), &
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noL_2e(1,1,1,1))
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! ---
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deallocate(int2_grad1_u12_bimo_t)
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acc_thr = 1d-12
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! ---
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err_tot = 0.d0
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nrm_tot = 0.d0
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do ipoint = 1, n_points_final_grid
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err_loc = dabs(tmpO(ipoint) - tmpO_gpu(ipoint))
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if(err_loc > acc_thr) then
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print*, " error on", ipoint
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print*, " CPU res", tmpO (ipoint)
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print*, " GPU res", tmpO_gpu(ipoint)
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stop
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endif
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err_tot = err_tot + err_loc
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nrm_tot = nrm_tot + dabs(tmpO(ipoint))
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enddo
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print *, ' absolute accuracy on tmpO (%) =', 100.d0 * err_tot / nrm_tot
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! ---
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err_tot = 0.d0
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nrm_tot = 0.d0
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do m = 1, 3
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do ipoint = 1, n_points_final_grid
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err_loc = dabs(tmpJ(ipoint,m) - tmpJ_gpu(ipoint,m))
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if(err_loc > acc_thr) then
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print*, " error on", ipoint, m
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print*, " CPU res", tmpJ (ipoint,m)
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print*, " GPU res", tmpJ_gpu(ipoint,m)
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stop
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endif
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err_tot = err_tot + err_loc
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nrm_tot = nrm_tot + dabs(tmpJ(ipoint,m))
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enddo
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enddo
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print *, ' absolute accuracy on tmpJ (%) =', 100.d0 * err_tot / nrm_tot
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! ---
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err_tot = 0.d0
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nrm_tot = 0.d0
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do i = 1, mo_num
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do m = 1, 3
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do ipoint = 1, n_points_final_grid
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err_loc = dabs(tmpA(ipoint,m,i) - tmpA_gpu(ipoint,m,i))
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if(err_loc > acc_thr) then
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print*, " error on", ipoint, m, i
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print*, " CPU res", tmpA (ipoint,m,i)
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print*, " GPU res", tmpA_gpu(ipoint,m,i)
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stop
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endif
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err_tot = err_tot + err_loc
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nrm_tot = nrm_tot + dabs(tmpA(ipoint,m,i))
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enddo
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enddo
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enddo
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print *, ' absolute accuracy on tmpA (%) =', 100.d0 * err_tot / nrm_tot
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! ---
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err_tot = 0.d0
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nrm_tot = 0.d0
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do i = 1, mo_num
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do m = 1, 3
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do ipoint = 1, n_points_final_grid
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err_loc = dabs(tmpB(ipoint,m,i) - tmpB_gpu(ipoint,m,i))
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if(err_loc > acc_thr) then
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print*, " error on", ipoint, m, i
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print*, " CPU res", tmpB (ipoint,m,i)
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print*, " GPU res", tmpB_gpu(ipoint,m,i)
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stop
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endif
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err_tot = err_tot + err_loc
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nrm_tot = nrm_tot + dabs(tmpB(ipoint,m,i))
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enddo
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enddo
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enddo
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print *, ' absolute accuracy on tmpB (%) =', 100.d0 * err_tot / nrm_tot
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! ---
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err_tot = 0.d0
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nrm_tot = 0.d0
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do i = 1, mo_num
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do j = 1, mo_num
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do m = 1, 3
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do ipoint = 1, n_points_final_grid
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err_loc = dabs(tmpC(ipoint,m,i,j) - tmpC_gpu(ipoint,m,i,j))
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if(err_loc > acc_thr) then
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print*, " error on", ipoint, m, i, j
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print*, " CPU res", tmpC (ipoint,m,i,j)
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print*, " GPU res", tmpC_gpu(ipoint,m,i,j)
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stop
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endif
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err_tot = err_tot + err_loc
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nrm_tot = nrm_tot + dabs(tmpC(ipoint,m,i,j))
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enddo
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enddo
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enddo
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enddo
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print *, ' absolute accuracy on tmpC (%) =', 100.d0 * err_tot / nrm_tot
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! ---
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err_tot = 0.d0
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nrm_tot = 0.d0
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do i = 1, mo_num
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do j = 1, mo_num
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do m = 1, 3
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do ipoint = 1, n_points_final_grid
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err_loc = dabs(tmpD(ipoint,m,i,j) - tmpD_gpu(ipoint,m,i,j))
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if(err_loc > acc_thr) then
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print*, " error on", ipoint, m, i, j
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print*, " CPU res", tmpD (ipoint,m,i,j)
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print*, " GPU res", tmpD_gpu(ipoint,m,i,j)
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stop
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endif
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err_tot = err_tot + err_loc
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nrm_tot = nrm_tot + dabs(tmpD(ipoint,m,i,j))
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enddo
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enddo
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enddo
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enddo
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print *, ' absolute accuracy on tmpD (%) =', 100.d0 * err_tot / nrm_tot
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! ---
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err_tot = 0.d0
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nrm_tot = 0.d0
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do i = 1, mo_num
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do j = 1, mo_num
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do k = 1, mo_num
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do l = 1, mo_num
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err_loc = dabs(tmpE(l,k,j,i) - tmpE_gpu(l,k,j,i))
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if(err_loc > acc_thr) then
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print*, " error on", l, k, j, i
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print*, " CPU res", tmpE (l,k,j,i)
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print*, " GPU res", tmpE_gpu(l,k,j,i)
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stop
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endif
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err_tot = err_tot + err_loc
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nrm_tot = nrm_tot + dabs(tmpE(l,k,j,i))
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enddo
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enddo
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enddo
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enddo
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print *, ' absolute accuracy on tmpE (%) =', 100.d0 * err_tot / nrm_tot
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! ---
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err_tot = 0.d0
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nrm_tot = 0.d0
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do i = 1, mo_num
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do j = 1, mo_num
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do k = 1, mo_num
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do l = 1, mo_num
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err_loc = dabs(noL_2e(l,k,j,i) - noL_2e_gpu(l,k,j,i))
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if(err_loc > acc_thr) then
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print*, " error on", l, k, j, i
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print*, " CPU res", noL_2e (l,k,j,i)
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print*, " GPU res", noL_2e_gpu(l,k,j,i)
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stop
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endif
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err_tot = err_tot + err_loc
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nrm_tot = nrm_tot + dabs(noL_2e(l,k,j,i))
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enddo
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enddo
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enddo
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enddo
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print *, ' absolute accuracy on noL_2e (%) =', 100.d0 * err_tot / nrm_tot
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! ---
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deallocate(tmpO, tmpO_gpu)
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deallocate(tmpJ, tmpJ_gpu)
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deallocate(tmpA, tmpA_gpu)
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deallocate(tmpB, tmpB_gpu)
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deallocate(tmpC, tmpC_gpu)
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deallocate(tmpD, tmpD_gpu)
|
|
deallocate(tmpE, tmpE_gpu)
|
|
deallocate(noL_2e, noL_2e_gpu)
|
|
|
|
return
|
|
end
|
|
|
|
|