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https://github.com/QuantumPackage/qp2.git
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118 lines
3.3 KiB
Fortran
118 lines
3.3 KiB
Fortran
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! ---
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program compute_int_2e_ao_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
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integer :: ipoint
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double precision :: time0, time1
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double precision, allocatable :: rn(:,:), aos_data1(:,:,:), aos_data2(:,:,:)
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double precision, allocatable :: int2_grad1_u12_ao_gpu(:,:,:,:)
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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 compute_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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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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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,3))
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allocate(int_2e_ao_gpu(ao_num,ao_num,ao_num,ao_num))
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call cutc_int(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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deallocate(int_2e_ao_gpu, int2_grad1_u12_ao_gpu)
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deallocate(rn, aos_data1, aos_data2)
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call wall_time(time1)
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write(*,"(A,2X,F15.7)") ' wall time for compute_int_2e_ao_gpu (sec) = ', (time1 - time0)
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return
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end
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