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https://github.com/QuantumPackage/qp2.git
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192 lines
5.0 KiB
Fortran
192 lines
5.0 KiB
Fortran
! ---
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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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PROVIDE io_tc_integ
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print*, 'io_tc_integ = ', io_tc_integ
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if(io_tc_integ .ne. "Write") then
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print*, 'io_tc_integ != Write'
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print*, io_tc_integ
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stop
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endif
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call do_work_on_gpu()
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call ezfio_set_tc_keywords_io_tc_integ('Read')
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end
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! ---
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subroutine do_work_on_gpu()
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use cutc_module
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implicit none
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integer :: k, ipoint
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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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double precision :: time0, time1
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double precision :: cuda_time0, cuda_time1
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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,3))
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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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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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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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call wall_time(cuda_time0)
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print*, ' start CUDA kernel'
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call tc_int_c(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, int_2e_ao)
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call wall_time(cuda_time1)
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print*, ' wall time for CUDA kernel (min) = ', (cuda_time1-cuda_time0) / 60.d0
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deallocate(aos_data1, aos_data2)
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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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write(11) int2_grad1_u12_ao
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close(11)
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deallocate(int2_grad1_u12_ao)
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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(:,:,:,k)
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enddo
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close(11)
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deallocate(int_2e_ao)
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! ----
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call wall_time(time1)
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print*, ' wall time for TC-integrals (min) = ', (time1-time0) / 60.d0
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return
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end
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! ---
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