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qp2/plugins/local/tc_int/compute_int_2e_ao_gpu.irp.f

118 lines
3.3 KiB
Fortran
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2024-08-13 12:19:30 +02:00
! ---
program compute_int_2e_ao_gpu
implicit none
print *, ' j2e_type = ', j2e_type
print *, ' j1e_type = ', j1e_type
print *, ' env_type = ', env_type
my_grid_becke = .True.
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
my_extra_grid_becke = .True.
PROVIDE tc_grid2_a tc_grid2_r
my_n_pt_r_extra_grid = tc_grid2_r
my_n_pt_a_extra_grid = tc_grid2_a
touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
call write_int(6, my_n_pt_r_grid, 'radial external grid over')
call write_int(6, my_n_pt_a_grid, 'angular external grid over')
call write_int(6, my_n_pt_r_extra_grid, 'radial internal grid over')
call write_int(6, my_n_pt_a_extra_grid, 'angular internal grid over')
call main()
end
! ---
subroutine main()
use cutc_module
implicit none
integer :: i, j, k, l
integer :: ipoint
double precision :: time0, time1
double precision, allocatable :: rn(:,:), aos_data1(:,:,:), aos_data2(:,:,:)
double precision, allocatable :: int2_grad1_u12_ao_gpu(:,:,:,:)
double precision, allocatable :: int_2e_ao_gpu(:,:,:,:)
call wall_time(time0)
print*, ' start compute_int_2e_ao_gpu'
! ---
allocate(rn(3,nucl_num))
allocate(aos_data1(n_points_final_grid,ao_num,4))
allocate(aos_data2(n_points_extra_final_grid,ao_num,4))
do k = 1, nucl_num
rn(1,k) = nucl_coord(k,1)
rn(2,k) = nucl_coord(k,2)
rn(3,k) = nucl_coord(k,3)
enddo
do k = 1, ao_num
do ipoint = 1, n_points_final_grid
aos_data1(ipoint,k,1) = aos_in_r_array(k,ipoint)
aos_data1(ipoint,k,2) = aos_grad_in_r_array(k,ipoint,1)
aos_data1(ipoint,k,3) = aos_grad_in_r_array(k,ipoint,2)
aos_data1(ipoint,k,4) = aos_grad_in_r_array(k,ipoint,3)
enddo
enddo
do k = 1, ao_num
do ipoint = 1, n_points_extra_final_grid
aos_data2(ipoint,k,1) = aos_in_r_array_extra(k,ipoint)
aos_data2(ipoint,k,2) = aos_grad_in_r_array_extra(k,ipoint,1)
aos_data2(ipoint,k,3) = aos_grad_in_r_array_extra(k,ipoint,2)
aos_data2(ipoint,k,4) = aos_grad_in_r_array_extra(k,ipoint,3)
enddo
enddo
! ---
integer :: nB
integer :: sB
PROVIDE nxBlocks nyBlocks nzBlocks
PROVIDE blockxSize blockySize blockzSize
sB = 32
nB = (n_points_final_grid + sB - 1) / sB
call ezfio_set_tc_int_blockxSize(sB)
call ezfio_set_tc_int_nxBlocks(nB)
allocate(int2_grad1_u12_ao_gpu(ao_num,ao_num,n_points_final_grid,3))
allocate(int_2e_ao_gpu(ao_num,ao_num,ao_num,ao_num))
call cutc_int(nxBlocks, nyBlocks, nzBlocks, blockxSize, blockySize, blockzSize, &
n_points_final_grid, n_points_extra_final_grid, ao_num, nucl_num, jBH_size, &
final_grid_points, final_weight_at_r_vector, &
final_grid_points_extra, final_weight_at_r_vector_extra, &
rn, aos_data1, aos_data2, jBH_c, jBH_m, jBH_n, jBH_o, &
int2_grad1_u12_ao_gpu, int_2e_ao_gpu)
deallocate(int_2e_ao_gpu, int2_grad1_u12_ao_gpu)
deallocate(rn, aos_data1, aos_data2)
call wall_time(time1)
write(*,"(A,2X,F15.7)") ' wall time for compute_int_2e_ao_gpu (sec) = ', (time1 - time0)
return
end