2024-08-01 10:05:47 +02:00
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! ---
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program write_tc_int_cuda
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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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implicit none
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2024-08-02 21:16:27 +02:00
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!call deb_int2_grad1_u12_ao_gpu()
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call deb_int_2e_ao_gpu()
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2024-08-01 10:05:47 +02:00
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return
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end
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! ---
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subroutine deb_int2_grad1_u12_ao_gpu()
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2024-08-02 21:16:27 +02:00
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use cutc_module
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2024-08-01 10:05:47 +02:00
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implicit none
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integer :: m
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integer :: i, j, k
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integer :: ipoint, jpoint
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double precision :: acc_thr, err_tot, nrm_tot, err_loc
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double precision :: time0, time1
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double precision :: cpu_time0, cpu_time1
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2024-08-01 18:29:50 +02:00
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double precision :: cpu_ttime0, cpu_ttime1
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2024-08-01 10:05:47 +02:00
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2024-08-02 21:16:27 +02:00
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double precision, allocatable :: rn(:,:), aos_data2(:,:,:)
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2024-08-01 10:05:47 +02:00
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double precision, allocatable :: grad1_u12(:,:,:), int_fct_long_range(:,:,:)
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double precision, allocatable :: int2_grad1_u12_ao(:,:,:,:)
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double precision, allocatable :: int2_grad1_u12_ao_gpu(:,:,:,:)
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call wall_time(time0)
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print*, ' start deb_int2_grad1_u12_ao_gpu'
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! ---
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2024-08-01 18:29:50 +02:00
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allocate(rn(3,nucl_num))
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2024-08-01 10:05:47 +02:00
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allocate(aos_data2(n_points_extra_final_grid,ao_num,4))
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2024-08-02 21:16:27 +02:00
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do k = 1, nucl_num
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rn(1,k) = nucl_coord(k,1)
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rn(2,k) = nucl_coord(k,2)
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rn(3,k) = nucl_coord(k,3)
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enddo
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do k = 1, ao_num
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do ipoint = 1, n_points_extra_final_grid
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aos_data2(ipoint,k,1) = aos_in_r_array_extra(k,ipoint)
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aos_data2(ipoint,k,2) = aos_grad_in_r_array_extra(k,ipoint,1)
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aos_data2(ipoint,k,3) = aos_grad_in_r_array_extra(k,ipoint,2)
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aos_data2(ipoint,k,4) = aos_grad_in_r_array_extra(k,ipoint,3)
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enddo
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enddo
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! ---
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integer :: nB
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integer :: sB
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PROVIDE nxBlocks nyBlocks nzBlocks
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PROVIDE blockxSize blockySize blockzSize
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sB = 32
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nB = (n_points_final_grid + sB - 1) / sB
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call ezfio_set_tc_int_blockxSize(sB)
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call ezfio_set_tc_int_nxBlocks(nB)
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allocate(int2_grad1_u12_ao_gpu(ao_num,ao_num,n_points_final_grid,4))
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call deb_int2_grad1_u12_ao(nxBlocks, nyBlocks, nzBlocks, blockxSize, blockySize, blockzSize, &
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n_points_final_grid, n_points_extra_final_grid, ao_num, nucl_num, jBH_size, &
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final_grid_points, final_grid_points_extra, final_weight_at_r_vector_extra, rn, &
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aos_data2, jBH_c, jBH_m, jBH_n, jBH_o, &
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int2_grad1_u12_ao_gpu)
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! ---
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allocate(int_fct_long_range(n_points_extra_final_grid,ao_num,ao_num))
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allocate(grad1_u12(n_points_extra_final_grid,n_points_final_grid,4))
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allocate(int2_grad1_u12_ao(ao_num,ao_num,n_points_final_grid,4))
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call wall_time(cpu_time0)
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call wall_time(cpu_ttime0)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (j, i, jpoint) &
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!$OMP SHARED (int_fct_long_range, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp)
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!$OMP DO SCHEDULE (static)
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do j = 1, ao_num
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do i = 1, ao_num
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do jpoint = 1, n_points_extra_final_grid
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int_fct_long_range(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(cpu_ttime1)
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write(*,"(A,2X,F15.7)") ' wall time for int_long_range (sec) = ', (cpu_ttime1 - cpu_ttime0)
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call wall_time(cpu_ttime0)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint) &
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!$OMP SHARED (n_points_final_grid, n_points_extra_final_grid, grad1_u12)
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!$OMP DO
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2024-08-01 10:05:47 +02:00
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do ipoint = 1, n_points_final_grid
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2024-08-02 21:16:27 +02:00
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call get_grad1_u12_for_tc(ipoint, n_points_extra_final_grid, grad1_u12(1,ipoint,1) &
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, grad1_u12(1,ipoint,2) &
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, grad1_u12(1,ipoint,3) &
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, grad1_u12(1,ipoint,4) )
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2024-08-01 10:05:47 +02:00
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enddo
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2024-08-02 21:16:27 +02:00
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(cpu_ttime1)
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write(*,"(A,2X,F15.7)") ' wall time for tc_int_bh (sec) = ', (cpu_ttime1 - cpu_ttime0)
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2024-08-01 10:05:47 +02:00
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2024-08-02 21:16:27 +02:00
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call wall_time(cpu_ttime0)
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do m = 1, 4
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call dgemm("T", "N", ao_num*ao_num, n_points_final_grid, n_points_extra_final_grid, 1.d0 &
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, int_fct_long_range(1,1,1), n_points_extra_final_grid, grad1_u12(1,1,m), n_points_extra_final_grid &
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, 0.d0, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num)
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2024-08-01 10:05:47 +02:00
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enddo
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2024-08-02 21:16:27 +02:00
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call wall_time(cpu_ttime1)
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write(*,"(A,2X,F15.7)") ' wall time for DGEMM (sec) = ', (cpu_ttime1 - cpu_ttime0)
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call wall_time(cpu_time1)
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write(*,"(A,2X,F15.7)") ' wall time on cpu (sec) = ', (cpu_time1 - cpu_time0)
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! ---
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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 m = 1, 4
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do ipoint = 1, n_points_final_grid
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do j = 1, ao_num
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do i = 1, ao_num
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err_loc = dabs(int2_grad1_u12_ao(i,j,ipoint,m) - int2_grad1_u12_ao_gpu(i,j,ipoint,m))
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if(err_loc > acc_thr) then
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print*, " error on", i, j, ipoint, m
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print*, " CPU res", int2_grad1_u12_ao (i,j,ipoint,m)
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print*, " GPU res", int2_grad1_u12_ao_gpu(i,j,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(int2_grad1_u12_ao(i,j,ipoint,m))
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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 (%) =', 100.d0 * err_tot / nrm_tot
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! ---
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deallocate(int_fct_long_range, grad1_u12)
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deallocate(int2_grad1_u12_ao)
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deallocate(int2_grad1_u12_ao_gpu)
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deallocate(rn, aos_data2)
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call wall_time(time1)
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write(*,"(A,2X,F15.7)") ' wall time for deb_int2_grad1_u12_ao_gpu (sec) = ', (time1 - time0)
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return
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end
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! ---
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subroutine deb_int_2e_ao_gpu()
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use cutc_module
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implicit none
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integer :: m
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integer :: i, j, k, l
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integer :: ipoint, jpoint
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double precision :: weight1, ao_i_r, ao_k_r
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double precision :: acc_thr, err_tot, nrm_tot, err_loc
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double precision :: time0, time1
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double precision :: cpu_time0, cpu_time1
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double precision :: cpu_ttime0, cpu_ttime1
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double precision :: tt1, tt2
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double precision, allocatable :: rn(:,:), aos_data1(:,:,:), aos_data2(:,:,:)
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double precision, allocatable :: grad1_u12(:,:,:), int_fct_long_range(:,:,:), c_mat(:,:,:)
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double precision, allocatable :: int2_grad1_u12_ao(:,:,:,:)
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double precision, allocatable :: int2_grad1_u12_ao_gpu(:,:,:,:)
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double precision, allocatable :: int_2e_ao(:,:,:,:)
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double precision, allocatable :: int_2e_ao_gpu(:,:,:,:)
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call wall_time(time0)
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print*, ' start deb_int_2e_ao_gpu'
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! ---
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allocate(rn(3,nucl_num))
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allocate(aos_data1(n_points_final_grid,ao_num,4))
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allocate(aos_data2(n_points_extra_final_grid,ao_num,4))
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2024-08-01 10:05:47 +02:00
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2024-08-01 18:29:50 +02:00
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do k = 1, nucl_num
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rn(1,k) = nucl_coord(k,1)
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rn(2,k) = nucl_coord(k,2)
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rn(3,k) = nucl_coord(k,3)
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enddo
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2024-08-02 21:16:27 +02:00
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do k = 1, ao_num
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do ipoint = 1, n_points_final_grid
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aos_data1(ipoint,k,1) = aos_in_r_array(k,ipoint)
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aos_data1(ipoint,k,2) = aos_grad_in_r_array(k,ipoint,1)
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aos_data1(ipoint,k,3) = aos_grad_in_r_array(k,ipoint,2)
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aos_data1(ipoint,k,4) = aos_grad_in_r_array(k,ipoint,3)
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enddo
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enddo
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2024-08-01 10:05:47 +02:00
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do k = 1, ao_num
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do ipoint = 1, n_points_extra_final_grid
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aos_data2(ipoint,k,1) = aos_in_r_array_extra(k,ipoint)
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aos_data2(ipoint,k,2) = aos_grad_in_r_array_extra(k,ipoint,1)
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aos_data2(ipoint,k,3) = aos_grad_in_r_array_extra(k,ipoint,2)
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aos_data2(ipoint,k,4) = aos_grad_in_r_array_extra(k,ipoint,3)
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enddo
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enddo
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! ---
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2024-08-02 12:19:05 +02:00
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integer :: nB
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integer :: sB
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2024-08-01 18:29:50 +02:00
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PROVIDE nxBlocks nyBlocks nzBlocks
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PROVIDE blockxSize blockySize blockzSize
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2024-08-01 10:05:47 +02:00
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2024-08-02 12:19:05 +02:00
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sB = 32
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nB = (n_points_final_grid + sB - 1) / sB
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call ezfio_set_tc_int_blockxSize(sB)
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call ezfio_set_tc_int_nxBlocks(nB)
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2024-08-01 10:05:47 +02:00
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allocate(int2_grad1_u12_ao_gpu(ao_num,ao_num,n_points_final_grid,4))
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2024-08-02 21:16:27 +02:00
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allocate(int_2e_ao_gpu(ao_num,ao_num,ao_num,ao_num))
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2024-08-01 10:05:47 +02:00
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2024-08-02 21:16:27 +02:00
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call deb_int_2e_ao(nxBlocks, nyBlocks, nzBlocks, blockxSize, blockySize, blockzSize, &
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n_points_final_grid, n_points_extra_final_grid, ao_num, nucl_num, jBH_size, &
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final_grid_points, final_weight_at_r_vector, &
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final_grid_points_extra, final_weight_at_r_vector_extra, &
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rn, aos_data1, aos_data2, jBH_c, jBH_m, jBH_n, jBH_o, &
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int2_grad1_u12_ao_gpu, int_2e_ao_gpu)
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2024-08-01 10:05:47 +02:00
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2024-08-02 21:16:27 +02:00
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! ---
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allocate(int_fct_long_range(n_points_extra_final_grid,ao_num,ao_num))
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allocate(grad1_u12(n_points_extra_final_grid,n_points_final_grid,4))
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allocate(c_mat(n_points_final_grid,ao_num,ao_num))
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allocate(int2_grad1_u12_ao(ao_num,ao_num,n_points_final_grid,4))
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allocate(int_2e_ao(ao_num,ao_num,ao_num,ao_num))
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call wall_time(cpu_time0)
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call wall_time(cpu_ttime0)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (j, i, jpoint) &
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!$OMP SHARED (int_fct_long_range, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp)
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!$OMP DO SCHEDULE (static)
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do j = 1, ao_num
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do i = 1, ao_num
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do jpoint = 1, n_points_extra_final_grid
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int_fct_long_range(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(cpu_ttime1)
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write(*,"(A,2X,F15.7)") ' wall time for int_long_range (sec) = ', (cpu_ttime1 - cpu_ttime0)
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call wall_time(cpu_ttime0)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint) &
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!$OMP SHARED (n_points_final_grid, n_points_extra_final_grid, grad1_u12)
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!$OMP DO
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do ipoint = 1, n_points_final_grid
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call get_grad1_u12_for_tc(ipoint, n_points_extra_final_grid, grad1_u12(1,ipoint,1) &
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, grad1_u12(1,ipoint,2) &
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, grad1_u12(1,ipoint,3) &
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, grad1_u12(1,ipoint,4) )
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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(cpu_ttime1)
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write(*,"(A,2X,F15.7)") ' wall time for tc_int_bh (sec) = ', (cpu_ttime1 - cpu_ttime0)
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call wall_time(cpu_ttime0)
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do m = 1, 4
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call dgemm("T", "N", ao_num*ao_num, n_points_final_grid, n_points_extra_final_grid, 1.d0 &
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, int_fct_long_range(1,1,1), n_points_extra_final_grid, grad1_u12(1,1,m), n_points_extra_final_grid &
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, 0.d0, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num)
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enddo
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call wall_time(cpu_ttime1)
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write(*,"(A,2X,F15.7)") ' wall time for DGEMM of integ over r2 (sec) = ', (cpu_ttime1 - cpu_ttime0)
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call wall_time(cpu_ttime0)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, k, ipoint) &
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!$OMP SHARED (aos_in_r_array_transp, c_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
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!$OMP DO SCHEDULE (static)
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do i = 1, ao_num
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do k = 1, ao_num
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do ipoint = 1, n_points_final_grid
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c_mat(ipoint,k,i) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,k)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(cpu_ttime1)
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write(*,"(A,2X,F15.7)") ' wall time of Hermitian part (sec) = ', (cpu_ttime1 - cpu_ttime0)
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call wall_time(cpu_ttime0)
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call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
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, int2_grad1_u12_ao(1,1,1,4), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
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, 0.d0, int_2e_ao(1,1,1,1), ao_num*ao_num)
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call wall_time(cpu_ttime1)
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write(*,"(A,2X,F15.7)") ' wall time for DGEMM of Hermitian part (sec) = ', (cpu_ttime1 - cpu_ttime0)
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tt1 = 0.d0
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tt2 = 0.d0
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do m = 1, 3
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call wall_time(cpu_ttime0)
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
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!$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, c_mat, &
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!$OMP ao_num, n_points_final_grid, final_weight_at_r_vector, m)
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!$OMP DO SCHEDULE (static)
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do i = 1, ao_num
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do k = 1, ao_num
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do ipoint = 1, n_points_final_grid
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weight1 = final_weight_at_r_vector(ipoint)
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ao_i_r = aos_in_r_array_transp(ipoint,i)
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ao_k_r = aos_in_r_array_transp(ipoint,k)
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c_mat(ipoint,k,i) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,m) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,m))
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call wall_time(cpu_ttime1)
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tt1 += cpu_ttime1 - cpu_ttime0
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call wall_time(cpu_ttime0)
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call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, -0.5d0 &
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, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
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, 1.d0, int_2e_ao(1,1,1,1), ao_num*ao_num)
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call wall_time(cpu_ttime1)
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tt2 += cpu_ttime1 - cpu_ttime0
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enddo
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write(*,"(A,2X,F15.7)") ' wall time of non-Hermitian part (sec) = ', tt1
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write(*,"(A,2X,F15.7)") ' wall time for DGEMM of non Hermitian part (sec) = ', tt2
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call wall_time(cpu_ttime0)
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call sum_A_At(int_2e_ao(1,1,1,1), ao_num*ao_num)
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call wall_time(cpu_ttime1)
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write(*,"(A,2X,F15.7)") ' wall time of A + A.T (sec) = ', cpu_ttime1 - cpu_ttime0
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call wall_time(cpu_time1)
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write(*,"(A,2X,F15.7)") ' wall time on cpu (sec) = ', (cpu_time1 - cpu_time0)
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! ---
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acc_thr = 1d-12
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print *, ' precision on int2_grad1_u12_ao '
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err_tot = 0.d0
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nrm_tot = 0.d0
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do m = 1, 4
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do ipoint = 1, n_points_final_grid
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do j = 1, ao_num
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do i = 1, ao_num
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err_loc = dabs(int2_grad1_u12_ao(i,j,ipoint,m) - int2_grad1_u12_ao_gpu(i,j,ipoint,m))
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if(err_loc > acc_thr) then
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print*, " error on", i, j, ipoint, m
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print*, " CPU res", int2_grad1_u12_ao (i,j,ipoint,m)
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print*, " GPU res", int2_grad1_u12_ao_gpu(i,j,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(int2_grad1_u12_ao(i,j,ipoint,m))
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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 int2_grad1_u12_ao (%) =', 100.d0 * err_tot / nrm_tot
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print *, ' precision on int_2e_ao '
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err_tot = 0.d0
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nrm_tot = 0.d0
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do i = 1, ao_num
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do j = 1, ao_num
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do k = 1, ao_num
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do l = 1, ao_num
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err_loc = dabs(int_2e_ao(l,k,j,i) - int_2e_ao_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", int_2e_ao (l,k,j,i)
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print*, " GPU res", int_2e_ao_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(int_2e_ao(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 int_2e_ao (%) =', 100.d0 * err_tot / nrm_tot
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2024-08-01 10:05:47 +02:00
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! ---
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2024-08-02 21:16:27 +02:00
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deallocate(int_fct_long_range, grad1_u12, c_mat)
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deallocate(int_2e_ao, int2_grad1_u12_ao)
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deallocate(int_2e_ao_gpu, int2_grad1_u12_ao_gpu)
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deallocate(rn, aos_data1, aos_data2)
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2024-08-01 10:05:47 +02:00
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2024-08-02 21:16:27 +02:00
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call wall_time(time1)
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write(*,"(A,2X,F15.7)") ' wall time for deb_int_2e_ao_gpu (sec) = ', (time1 - time0)
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2024-08-01 10:05:47 +02:00
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return
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end
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