mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-09 06:53:38 +01:00
500 lines
15 KiB
Fortran
500 lines
15 KiB
Fortran
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! ---
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subroutine deb_no_1e_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_1e(:,:)
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double precision, allocatable :: noL_1e_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_1e_gpu(mo_num,mo_num))
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call cutc_no_1e(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_1e_gpu(1,1))
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! ---
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allocate(noL_1e(mo_num,mo_num))
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call provide_no_1e(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_1e(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 k = 1, mo_num
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do l = 1, mo_num
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err_loc = dabs(noL_1e(l,k) - noL_1e_gpu(l,k))
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if(err_loc > acc_thr) then
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print*, " error on", l, k
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print*, " CPU res", noL_1e (l,k)
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print*, " GPU res", noL_1e_gpu(l,k)
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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_1e(l,k))
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enddo
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enddo
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print *, ' absolute accuracy on noL_1e (%) =', 100.d0 * err_tot / nrm_tot
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deallocate(noL_1e)
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deallocate(noL_1e_gpu)
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return
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end
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! ---
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subroutine deb_no_1e_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 :: tmpM(:,:), tmpM_gpu(:,:)
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double precision, allocatable :: tmpS(:), tmpS_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 :: tmpL(:,:,:), tmpL_gpu(:,:,:)
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double precision, allocatable :: tmpR(:,:,:), tmpR_gpu(:,:,:)
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double precision, allocatable :: tmpE(:,:,:), tmpE_gpu(:,:,:)
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double precision, allocatable :: tmpF(:,:,:), tmpF_gpu(:,:,:)
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double precision, allocatable :: noL_1e(:,:), noL_1e_gpu(:,:)
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! ---
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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(tmpM_gpu(n_points_final_grid,3))
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allocate(tmpS_gpu(n_points_final_grid))
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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))
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allocate(tmpL_gpu(n_points_final_grid,3,mo_num))
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allocate(tmpR_gpu(n_points_final_grid,3,mo_num))
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allocate(tmpE_gpu(n_points_final_grid,5,mo_num))
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allocate(tmpF_gpu(n_points_final_grid,5,mo_num))
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allocate(noL_1e_gpu(mo_num,mo_num))
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call deb_no_1e(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), int2_grad1_u12_bimo_t(1,1,1,1), &
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tmpO_gpu(1), tmpJ_gpu(1,1), tmpM_gpu(1,1), tmpS_gpu(1), tmpC_gpu(1,1,1,1), tmpD_gpu(1,1), &
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tmpL_gpu(1,1,1), tmpR_gpu(1,1,1), tmpE_gpu(1,1,1), tmpF_gpu(1,1,1), noL_1e_gpu(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(tmpM(n_points_final_grid,3))
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allocate(tmpS(n_points_final_grid))
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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))
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allocate(tmpL(n_points_final_grid,3,mo_num))
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allocate(tmpR(n_points_final_grid,3,mo_num))
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allocate(tmpE(n_points_final_grid,5,mo_num))
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allocate(tmpF(n_points_final_grid,5,mo_num))
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allocate(noL_1e(mo_num,mo_num))
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call provide_no_1e_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), int2_grad1_u12_bimo_t(1,1,1,1), &
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tmpO(1), tmpJ(1,1), tmpM(1,1), tmpS(1), tmpC(1,1,1,1), tmpD(1,1), tmpL(1,1,1), tmpR(1,1,1), &
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tmpE(1,1,1), tmpF(1,1,1), noL_1e(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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! tmpO(n_points_final_grid))
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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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! tmpJ(n_points_final_grid,3))
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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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! tmpM(n_points_final_grid,3))
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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(tmpM(ipoint,m) - tmpM_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", tmpM (ipoint,m)
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print*, " GPU res", tmpM_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(tmpM(ipoint,m))
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enddo
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enddo
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print *, ' absolute accuracy on tmpM (%) =', 100.d0 * err_tot / nrm_tot
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! ---
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! tmpS(n_points_final_grid))
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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(tmpS(ipoint) - tmpS_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", tmpS (ipoint)
|
||
|
|
print*, " GPU res", tmpS_gpu(ipoint)
|
||
|
|
stop
|
||
|
|
endif
|
||
|
|
err_tot = err_tot + err_loc
|
||
|
|
nrm_tot = nrm_tot + dabs(tmpS(ipoint))
|
||
|
|
enddo
|
||
|
|
print *, ' absolute accuracy on tmpS (%) =', 100.d0 * err_tot / nrm_tot
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|
||
|
|
! tmpC(n_points_final_grid,4,mo_num,mo_num))
|
||
|
|
err_tot = 0.d0
|
||
|
|
nrm_tot = 0.d0
|
||
|
|
do i = 1, mo_num
|
||
|
|
do j = 1, mo_num
|
||
|
|
do m = 1, 4
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
err_loc = dabs(tmpC(ipoint,m,j,i) - tmpC_gpu(ipoint,m,j,i))
|
||
|
|
if(err_loc > acc_thr) then
|
||
|
|
print*, " error on", ipoint, m, j, i
|
||
|
|
print*, " CPU res", tmpC (ipoint,m,j,i)
|
||
|
|
print*, " GPU res", tmpC_gpu(ipoint,m,j,i)
|
||
|
|
stop
|
||
|
|
endif
|
||
|
|
err_tot = err_tot + err_loc
|
||
|
|
nrm_tot = nrm_tot + dabs(tmpC(ipoint,m,j,i))
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
print *, ' absolute accuracy on tmpC (%) =', 100.d0 * err_tot / nrm_tot
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|
||
|
|
! tmpD(n_points_final_grid,4))
|
||
|
|
err_tot = 0.d0
|
||
|
|
nrm_tot = 0.d0
|
||
|
|
do m = 1, 4
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
err_loc = dabs(tmpD(ipoint,m) - tmpD_gpu(ipoint,m))
|
||
|
|
if(err_loc > acc_thr) then
|
||
|
|
print*, " error on", ipoint, m
|
||
|
|
print*, " CPU res", tmpD (ipoint,m)
|
||
|
|
print*, " GPU res", tmpD_gpu(ipoint,m)
|
||
|
|
stop
|
||
|
|
endif
|
||
|
|
err_tot = err_tot + err_loc
|
||
|
|
nrm_tot = nrm_tot + dabs(tmpD(ipoint,m))
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
print *, ' absolute accuracy on tmpD (%) =', 100.d0 * err_tot / nrm_tot
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|
||
|
|
! tmpL(n_points_final_grid,3,mo_num))
|
||
|
|
err_tot = 0.d0
|
||
|
|
nrm_tot = 0.d0
|
||
|
|
do i = 1, mo_num
|
||
|
|
do m = 1, 3
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
err_loc = dabs(tmpL(ipoint,m,i) - tmpL_gpu(ipoint,m,i))
|
||
|
|
if(err_loc > acc_thr) then
|
||
|
|
print*, " error on", ipoint, m, i
|
||
|
|
print*, " CPU res", tmpL (ipoint,m,i)
|
||
|
|
print*, " GPU res", tmpL_gpu(ipoint,m,i)
|
||
|
|
stop
|
||
|
|
endif
|
||
|
|
err_tot = err_tot + err_loc
|
||
|
|
nrm_tot = nrm_tot + dabs(tmpL(ipoint,m,i))
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
print *, ' absolute accuracy on tmpL (%) =', 100.d0 * err_tot / nrm_tot
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|
||
|
|
! tmpR(n_points_final_grid,3,mo_num))
|
||
|
|
err_tot = 0.d0
|
||
|
|
nrm_tot = 0.d0
|
||
|
|
do i = 1, mo_num
|
||
|
|
do m = 1, 3
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
err_loc = dabs(tmpR(ipoint,m,i) - tmpR_gpu(ipoint,m,i))
|
||
|
|
if(err_loc > acc_thr) then
|
||
|
|
print*, " error on", ipoint, m, i
|
||
|
|
print*, " CPU res", tmpR (ipoint,m,i)
|
||
|
|
print*, " GPU res", tmpR_gpu(ipoint,m,i)
|
||
|
|
stop
|
||
|
|
endif
|
||
|
|
err_tot = err_tot + err_loc
|
||
|
|
nrm_tot = nrm_tot + dabs(tmpR(ipoint,m,i))
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
print *, ' absolute accuracy on tmpR (%) =', 100.d0 * err_tot / nrm_tot
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|
||
|
|
! tmpE(n_points_final_grid,5,mo_num))
|
||
|
|
err_tot = 0.d0
|
||
|
|
nrm_tot = 0.d0
|
||
|
|
do i = 1, mo_num
|
||
|
|
do m = 1, 5
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
err_loc = dabs(tmpE(ipoint,m,i) - tmpE_gpu(ipoint,m,i))
|
||
|
|
if(err_loc > acc_thr) then
|
||
|
|
print*, " error on", ipoint, m, i
|
||
|
|
print*, " CPU res", tmpE (ipoint,m,i)
|
||
|
|
print*, " GPU res", tmpE_gpu(ipoint,m,i)
|
||
|
|
stop
|
||
|
|
endif
|
||
|
|
err_tot = err_tot + err_loc
|
||
|
|
nrm_tot = nrm_tot + dabs(tmpE(ipoint,m,i))
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
print *, ' absolute accuracy on tmpE (%) =', 100.d0 * err_tot / nrm_tot
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|
||
|
|
! tmpF(n_points_final_grid,5,mo_num))
|
||
|
|
err_tot = 0.d0
|
||
|
|
nrm_tot = 0.d0
|
||
|
|
do i = 1, mo_num
|
||
|
|
do m = 1, 5
|
||
|
|
do ipoint = 1, n_points_final_grid
|
||
|
|
err_loc = dabs(tmpF(ipoint,m,i) - tmpF_gpu(ipoint,m,i))
|
||
|
|
if(err_loc > acc_thr) then
|
||
|
|
print*, " error on", ipoint, m, i
|
||
|
|
print*, " CPU res", tmpF (ipoint,m,i)
|
||
|
|
print*, " GPU res", tmpF_gpu(ipoint,m,i)
|
||
|
|
stop
|
||
|
|
endif
|
||
|
|
err_tot = err_tot + err_loc
|
||
|
|
nrm_tot = nrm_tot + dabs(tmpF(ipoint,m,i))
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
print *, ' absolute accuracy on tmpF (%) =', 100.d0 * err_tot / nrm_tot
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|
||
|
|
! noL_1e(mo_num,mo_num))
|
||
|
|
err_tot = 0.d0
|
||
|
|
nrm_tot = 0.d0
|
||
|
|
do k = 1, mo_num
|
||
|
|
do l = 1, mo_num
|
||
|
|
err_loc = dabs(noL_1e(l,k) - noL_1e_gpu(l,k))
|
||
|
|
if(err_loc > acc_thr) then
|
||
|
|
print*, " error on", l, k
|
||
|
|
print*, " CPU res", noL_1e (l,k)
|
||
|
|
print*, " GPU res", noL_1e_gpu(l,k)
|
||
|
|
stop
|
||
|
|
endif
|
||
|
|
err_tot = err_tot + err_loc
|
||
|
|
nrm_tot = nrm_tot + dabs(noL_1e(l,k))
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
print *, ' absolute accuracy on noL_1e (%) =', 100.d0 * err_tot / nrm_tot
|
||
|
|
|
||
|
|
! ---
|
||
|
|
|
||
|
|
|
||
|
|
deallocate(tmpO)
|
||
|
|
deallocate(tmpJ)
|
||
|
|
deallocate(tmpM)
|
||
|
|
deallocate(tmpS)
|
||
|
|
deallocate(tmpC)
|
||
|
|
deallocate(tmpD)
|
||
|
|
deallocate(tmpL)
|
||
|
|
deallocate(tmpR)
|
||
|
|
deallocate(tmpE)
|
||
|
|
deallocate(tmpF)
|
||
|
|
deallocate(noL_1e)
|
||
|
|
|
||
|
|
deallocate(tmpO_gpu)
|
||
|
|
deallocate(tmpJ_gpu)
|
||
|
|
deallocate(tmpM_gpu)
|
||
|
|
deallocate(tmpS_gpu)
|
||
|
|
deallocate(tmpC_gpu)
|
||
|
|
deallocate(tmpD_gpu)
|
||
|
|
deallocate(tmpL_gpu)
|
||
|
|
deallocate(tmpR_gpu)
|
||
|
|
deallocate(tmpE_gpu)
|
||
|
|
deallocate(tmpF_gpu)
|
||
|
|
deallocate(noL_1e_gpu)
|
||
|
|
|
||
|
|
|
||
|
|
return
|
||
|
|
|
||
|
|
end
|
||
|
|
|
||
|
|
|
||
|
|
|