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cuda tc-integrals tested
This commit is contained in:
Abdallah Ammar
parent
8e0fe19ab4
commit
c4b19af2ec
@ -8,7 +8,7 @@ default: 10
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type: integer
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doc: nb of y blocks in the Grid
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interface: ezfio,provider,ocaml
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default: 10
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default: 1
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[nzBlocks]
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type: integer
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@ -26,7 +26,7 @@ default: 32
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type: integer
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doc: size of y blocks
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interface: ezfio,provider,ocaml
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default: 32
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default: 1
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[blockzSize]
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type: integer
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@ -41,34 +41,6 @@ module cutc_module
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! ---
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subroutine deb_int2_grad1_u12_ao(nxBlocks, nyBlocks, nzBlocks, blockxSize, blockySize, blockzSize, &
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n_grid1, n_grid2, n_ao, n_nuc, size_bh, &
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r1, r2, wr2, rn, aos_data2, c_bh, m_bh, n_bh, o_bh, &
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int2_grad1_u12_ao) bind(C, name ="deb_int2_grad1_u12_ao")
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import c_int, c_double, c_ptr
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integer(c_int), intent(in), value :: nxBlocks, blockxSize
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integer(c_int), intent(in), value :: nyBlocks, blockySize
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integer(c_int), intent(in), value :: nzBlocks, blockzSize
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integer(c_int), intent(in), value :: n_grid1, n_grid2
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integer(c_int), intent(in), value :: n_ao
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integer(c_int), intent(in), value :: n_nuc
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integer(c_int), intent(in), value :: size_bh
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real(c_double), intent(in) :: r1(3,n_grid1)
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real(c_double), intent(in) :: r2(3,n_grid2)
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real(c_double), intent(in) :: wr2(n_grid2)
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real(c_double), intent(in) :: rn(3,n_nuc)
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real(c_double), intent(in) :: aos_data2(n_grid2,n_ao,4)
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real(c_double), intent(in) :: c_bh(size_bh,n_nuc)
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integer(c_int), intent(in) :: m_bh(size_bh,n_nuc)
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integer(c_int), intent(in) :: n_bh(size_bh,n_nuc)
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integer(c_int), intent(in) :: o_bh(size_bh,n_nuc)
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real(c_double), intent(out) :: int2_grad1_u12_ao(n_ao,n_ao,n_grid1,4)
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end subroutine deb_int2_grad1_u12_ao
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! ---
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subroutine deb_int_2e_ao(nxBlocks, nyBlocks, nzBlocks, &
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blockxSize, blockySize, blockzSize, &
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n_grid1, n_grid2, n_ao, n_nuc, size_bh, &
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@ -36,7 +36,6 @@ subroutine main()
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implicit none
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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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return
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@ -44,173 +43,6 @@ end
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! ---
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subroutine deb_int2_grad1_u12_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
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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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double precision :: cpu_ttime0, cpu_ttime1
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double precision, allocatable :: rn(:,:), aos_data2(:,:,:)
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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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allocate(rn(3,nucl_num))
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allocate(aos_data2(n_points_extra_final_grid,ao_num,4))
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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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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 (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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@ -479,6 +311,22 @@ subroutine deb_int_2e_ao_gpu()
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print *, ' absolute accuracy on int_2e_ao (%) =', 100.d0 * err_tot / nrm_tot
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! ---
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print*, ' Writing int2_grad1_u12_ao in ', 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="write")
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call ezfio_set_work_empty(.False.)
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write(11) int2_grad1_u12_ao_gpu(:,:,:,1:3)
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close(11)
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print*, ' Saving tc_int_2e_ao in ', trim(ezfio_filename) // '/work/ao_two_e_tc_tot'
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open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/ao_two_e_tc_tot', action="write")
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call ezfio_set_work_empty(.False.)
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do k = 1, ao_num
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write(11) int_2e_ao_gpu(:,:,:,k)
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enddo
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close(11)
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! ---
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deallocate(int_fct_long_range, grad1_u12, c_mat)
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@ -62,7 +62,7 @@ subroutine do_work_on_gpu()
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integer :: k, ipoint
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double precision, allocatable :: aos_data1(:,:,:), aos_data2(:,:,:)
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double precision, allocatable :: rn(:,:), aos_data1(:,:,:), aos_data2(:,:,:)
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double precision, allocatable :: int2_grad1_u12_ao(:,:,:,:)
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double precision, allocatable :: int_2e_ao(:,:,:,:)
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@ -72,12 +72,19 @@ subroutine do_work_on_gpu()
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call wall_time(time0)
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print*, ' start calculation of TC-integrals'
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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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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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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_final_grid
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aos_data1(ipoint,k,1) = aos_in_r_array(k,ipoint)
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@ -117,8 +124,7 @@ subroutine do_work_on_gpu()
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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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nucl_coord, aos_data1, aos_data2, &
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jBH_c, jBH_m, jBH_n, jBH_o, &
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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, int_2e_ao)
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call wall_time(cuda_time1)
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@ -128,6 +134,35 @@ subroutine do_work_on_gpu()
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! ---
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integer :: i, j, l
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double precision :: t1, t2
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double precision, external :: get_ao_two_e_integral
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call wall_time(t1)
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PROVIDE ao_integrals_map
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP SHARED(ao_num, int_2e_ao, ao_integrals_map) &
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!$OMP PRIVATE(i, j, k, l)
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!$OMP DO COLLAPSE(3)
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do j = 1, ao_num
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do l = 1, ao_num
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do i = 1, ao_num
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do k = 1, ao_num
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! < 1:i, 2:j | 1:k, 2:l >
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int_2e_ao(k,i,l,j) = int_2e_ao(k,i,l,j) + get_ao_two_e_integral(i, j, k, l, ao_integrals_map)
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enddo
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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(t2)
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print*, ' wall time of Coulomb part of tc_int_2e_ao (min) ', (t2 - t1) / 60.d0
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! ---
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print*, ' Writing int2_grad1_u12_ao in ', 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="write")
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call ezfio_set_work_empty(.False.)
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