mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-19 20:42:36 +01:00
219 lines
6.5 KiB
Fortran
219 lines
6.5 KiB
Fortran
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! ---
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program deb_no_gpu
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implicit none
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print *, ' j2e_type = ', j2e_type
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print *, ' j1e_type = ', j1e_type
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print *, ' env_type = ', env_type
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my_grid_becke = .True.
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PROVIDE tc_grid1_a tc_grid1_r
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my_n_pt_r_grid = tc_grid1_r
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my_n_pt_a_grid = tc_grid1_a
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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my_extra_grid_becke = .True.
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PROVIDE tc_grid2_a tc_grid2_r
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my_n_pt_r_extra_grid = tc_grid2_r
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my_n_pt_a_extra_grid = tc_grid2_a
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touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
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call write_int(6, my_n_pt_r_grid, 'radial external grid over')
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call write_int(6, my_n_pt_a_grid, 'angular external grid over')
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call write_int(6, my_n_pt_r_extra_grid, 'radial internal grid over')
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call write_int(6, my_n_pt_a_extra_grid, 'angular internal grid over')
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call main()
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end
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! ---
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subroutine main()
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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 :: time0, time1
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double precision :: tt0, tt1
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double precision :: acc_thr, err_tot, nrm_tot, err_loc
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double precision :: noL_0e
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double precision :: noL_0e_gpu(1)
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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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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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call wall_time(time0)
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print*, ' start deb_no_gpu'
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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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call wall_time(tt0)
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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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call wall_time(tt1)
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write(*,"(A,2X,F15.7)") ' wall time for reading (sec) = ', (tt1 - tt0)
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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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call wall_time(tt0)
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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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call wall_time(tt1)
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write(*,"(A,2X,F15.7)") ' wall time for 3e-tensor (sec) = ', (tt1 - tt0)
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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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allocate(noL_1e_gpu(mo_num,mo_num))
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call cutc_no(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), noL_1e_gpu(1,1), noL_0e_gpu(1))
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! ---
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allocate(noL_2e(mo_num,mo_num,mo_num,mo_num))
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allocate(noL_1e(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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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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call provide_no_0e(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_0e)
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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 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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! ---
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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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! ---
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print *, 'noL_0e CPU = ', noL_0e
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print *, 'noL_0e GPU = ', noL_0e_gpu(1)
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err_tot = dabs(noL_0e - noL_0e_gpu(1))
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nrm_tot = dabs(noL_0e)
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print *, ' absolute accuracy on noL_0e (%) =', 100.d0 * err_tot / nrm_tot
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call wall_time(time1)
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write(*,"(A,2X,F15.7)") ' wall time for deb_no_gpu (sec) = ', (time1 - time0)
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return
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end
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! ---
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