mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-19 20:42:36 +01:00
195 lines
5.1 KiB
Fortran
195 lines
5.1 KiB
Fortran
! ---
|
|
|
|
program write_tc_int_cuda
|
|
|
|
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()
|
|
|
|
implicit none
|
|
|
|
PROVIDE io_tc_integ
|
|
|
|
print*, 'io_tc_integ = ', io_tc_integ
|
|
|
|
if(io_tc_integ .ne. "Write") then
|
|
print*, 'io_tc_integ != Write'
|
|
print*, io_tc_integ
|
|
stop
|
|
endif
|
|
|
|
call do_work_on_gpu()
|
|
|
|
call ezfio_set_tc_keywords_io_tc_integ('Read')
|
|
|
|
end
|
|
|
|
! ---
|
|
|
|
subroutine do_work_on_gpu()
|
|
|
|
use cutc_module
|
|
|
|
implicit none
|
|
|
|
integer :: k, ipoint
|
|
|
|
double precision, allocatable :: rn(:,:), aos_data1(:,:,:), aos_data2(:,:,:)
|
|
double precision, allocatable :: int2_grad1_u12_ao(:,:,:,:)
|
|
double precision, allocatable :: int_2e_ao(:,:,:,:)
|
|
|
|
double precision :: time0, time1
|
|
double precision :: cuda_time0, cuda_time1
|
|
|
|
call wall_time(time0)
|
|
print*, ' start calculation of TC-integrals'
|
|
|
|
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))
|
|
allocate(int2_grad1_u12_ao(ao_num,ao_num,n_points_final_grid,3))
|
|
allocate(int_2e_ao(ao_num,ao_num,ao_num,ao_num))
|
|
|
|
|
|
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
|
|
|
|
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)
|
|
|
|
|
|
|
|
call wall_time(cuda_time0)
|
|
print*, ' start CUDA kernel'
|
|
|
|
call tc_int_c(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, int_2e_ao)
|
|
|
|
call wall_time(cuda_time1)
|
|
print*, ' wall time for CUDA kernel (min) = ', (cuda_time1-cuda_time0) / 60.d0
|
|
|
|
deallocate(aos_data1, aos_data2)
|
|
|
|
! ---
|
|
|
|
integer :: i, j, l
|
|
double precision :: t1, t2
|
|
double precision :: tmp
|
|
double precision, external :: get_ao_two_e_integral
|
|
|
|
call wall_time(t1)
|
|
|
|
PROVIDE ao_integrals_map
|
|
tmp = get_ao_two_e_integral(1, 1, 1, 1, ao_integrals_map)
|
|
|
|
!$OMP PARALLEL DEFAULT(NONE) &
|
|
!$OMP SHARED(ao_num, int_2e_ao, ao_integrals_map) &
|
|
!$OMP PRIVATE(i, j, k, l)
|
|
!$OMP DO COLLAPSE(3)
|
|
do j = 1, ao_num
|
|
do l = 1, ao_num
|
|
do i = 1, ao_num
|
|
do k = 1, ao_num
|
|
! < 1:i, 2:j | 1:k, 2:l >
|
|
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)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
call wall_time(t2)
|
|
print*, ' wall time of Coulomb part of tc_int_2e_ao (min) ', (t2 - t1) / 60.d0
|
|
|
|
! ---
|
|
|
|
print*, ' Writing int2_grad1_u12_ao in ', trim(ezfio_filename) // '/work/int2_grad1_u12_ao'
|
|
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="write")
|
|
call ezfio_set_work_empty(.False.)
|
|
write(11) int2_grad1_u12_ao
|
|
close(11)
|
|
deallocate(int2_grad1_u12_ao)
|
|
|
|
print*, ' Saving tc_int_2e_ao in ', trim(ezfio_filename) // '/work/ao_two_e_tc_tot'
|
|
open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/ao_two_e_tc_tot', action="write")
|
|
call ezfio_set_work_empty(.False.)
|
|
do k = 1, ao_num
|
|
write(11) int_2e_ao(:,:,:,k)
|
|
enddo
|
|
close(11)
|
|
deallocate(int_2e_ao)
|
|
|
|
! ----
|
|
|
|
|
|
call wall_time(time1)
|
|
print*, ' wall time for TC-integrals (min) = ', (time1-time0) / 60.d0
|
|
|
|
return
|
|
end
|
|
|
|
! ---
|