mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-09-28 12:30:53 +02:00
195 lines
5.2 KiB
Fortran
195 lines
5.2 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 gpu_module
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implicit none
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integer :: k, ipoint
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integer :: nBlocks, blockSize
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integer :: n_grid1, n_grid2
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integer :: n_ao
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integer :: n_nuc
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integer :: size_bh
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double precision, allocatable :: r1(:,:), wr1(:), r2(:,:), wr2(:), rn(:,:)
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double precision, allocatable :: aos_data1(:,:,:), aos_data2(:,:,:)
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double precision, allocatable :: c_bh(:,:)
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integer, allocatable :: m_bh(:,:), n_bh(:,:), o_bh(:,:)
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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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nBlocks = 100
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blockSize = 32
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n_grid1 = n_points_final_grid
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n_grid2 = n_points_extra_final_grid
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n_ao = ao_num
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n_nuc = nucl_num
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size_bh = jBH_size
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print*, " nBlocks =", nBlocks
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print*, " blockSize =", blockSize
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print*, " n_grid1 =", n_grid1
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print*, " n_grid2 =", n_grid2
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print*, " n_ao =", n_ao
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print*, " n_nuc =", n_nuc
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print *, " size_bh =", size_bh
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allocate(r1(n_grid1,3), wr1(n_grid1))
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allocate(r2(n_grid2,3), wr2(n_grid2))
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allocate(rn(n_nuc,3))
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allocate(aos_data1(n_grid1,n_ao,4))
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allocate(aos_data2(n_grid2,n_ao,4))
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allocate(c_bh(size_bh,n_nuc), m_bh(size_bh,n_nuc), n_bh(size_bh,n_nuc), o_bh(size_bh,n_nuc))
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allocate(int2_grad1_u12_ao(n_ao,n_ao,n_grid1,4))
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allocate(int_2e_ao(n_ao,n_ao,n_ao,n_ao))
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do ipoint = 1, n_points_final_grid
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r1(ipoint,1) = final_grid_points(1,ipoint)
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r1(ipoint,2) = final_grid_points(2,ipoint)
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r1(ipoint,3) = final_grid_points(3,ipoint)
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wr1(ipoint) = final_weight_at_r_vector(ipoint)
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enddo
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do ipoint = 1, n_points_extra_final_grid
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r2(ipoint,1) = final_grid_points_extra(1,ipoint)
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r2(ipoint,2) = final_grid_points_extra(2,ipoint)
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r2(ipoint,3) = final_grid_points_extra(3,ipoint)
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wr2(ipoint) = final_weight_at_r_vector_extra(ipoint)
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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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rn(:,:) = nucl_coord(:,:)
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c_bh(:,:) = jBH_c(:,:)
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m_bh(:,:) = jBH_m(:,:)
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n_bh(:,:) = jBH_n(:,:)
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o_bh(:,:) = jBH_o(:,:)
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call wall_time(cuda_time0)
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print*, ' start CUDA kernel'
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int2_grad1_u12_ao = 0.d0
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int_2e_ao = 0.d0
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call tc_int_c(nBlocks, blockSize, &
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n_grid1, n_grid2, n_ao, n_nuc, size_bh, &
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r1, wr1, r2, wr2, rn, aos_data1, aos_data2, &
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c_bh, m_bh, n_bh, o_bh, &
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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(r1, wr1, r2, wr2, rn)
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deallocate(aos_data1, aos_data2)
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deallocate(c_bh, m_bh, n_bh, o_bh)
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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(:,:,:,1:3)
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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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