mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-19 12:32:30 +01:00
234 lines
7.9 KiB
Fortran
234 lines
7.9 KiB
Fortran
|
|
! ---
|
|
|
|
program compute_int_2e_ao_cpu
|
|
|
|
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 :: m
|
|
integer :: i, j, k, l
|
|
integer :: ipoint, jpoint
|
|
|
|
double precision :: weight1, ao_i_r, ao_k_r
|
|
|
|
double precision :: time0, time1
|
|
double precision :: wall_time0, wall_time1
|
|
double precision :: wall_ttime0, wall_ttime1
|
|
double precision :: tt1, tt2
|
|
|
|
double precision, allocatable :: rn(:,:), aos_data1(:,:,:), aos_data2(:,:,:)
|
|
double precision, allocatable :: grad1_u12(:,:,:), int_fct_long_range(:,:,:), c_mat(:,:,:)
|
|
double precision, allocatable :: int2_grad1_u12_ao(:,:,:,:)
|
|
double precision, allocatable :: int_2e_ao(:,:,:,:)
|
|
|
|
|
|
call wall_time(time0)
|
|
print*, ' start compute_int_2e_ao_cpu'
|
|
|
|
|
|
! ---
|
|
|
|
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
|
|
|
|
|
|
allocate(int_fct_long_range(n_points_extra_final_grid,ao_num,ao_num))
|
|
allocate(grad1_u12(n_points_extra_final_grid,n_points_final_grid,4))
|
|
allocate(c_mat(n_points_final_grid,ao_num,ao_num))
|
|
allocate(int2_grad1_u12_ao(ao_num,ao_num,n_points_final_grid,4))
|
|
allocate(int_2e_ao(ao_num,ao_num,ao_num,ao_num))
|
|
|
|
call wall_time(wall_time0)
|
|
|
|
call wall_time(wall_ttime0)
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (j, i, jpoint) &
|
|
!$OMP SHARED (int_fct_long_range, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp)
|
|
!$OMP DO SCHEDULE (static)
|
|
do j = 1, ao_num
|
|
do i = 1, ao_num
|
|
do jpoint = 1, n_points_extra_final_grid
|
|
int_fct_long_range(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
call wall_time(wall_ttime1)
|
|
write(*,"(A,2X,F15.7)") ' wall time for int_long_range (sec) = ', (wall_ttime1 - wall_ttime0)
|
|
|
|
|
|
call wall_time(wall_ttime0)
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (ipoint) &
|
|
!$OMP SHARED (n_points_final_grid, n_points_extra_final_grid, grad1_u12)
|
|
!$OMP DO
|
|
do ipoint = 1, n_points_final_grid
|
|
call get_grad1_u12_for_tc(ipoint, n_points_extra_final_grid, grad1_u12(1,ipoint,1) &
|
|
, grad1_u12(1,ipoint,2) &
|
|
, grad1_u12(1,ipoint,3) &
|
|
, grad1_u12(1,ipoint,4) )
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
call wall_time(wall_ttime1)
|
|
write(*,"(A,2X,F15.7)") ' wall time for tc_int_bh (sec) = ', (wall_ttime1 - wall_ttime0)
|
|
|
|
|
|
call wall_time(wall_ttime0)
|
|
do m = 1, 4
|
|
call dgemm("T", "N", ao_num*ao_num, n_points_final_grid, n_points_extra_final_grid, 1.d0 &
|
|
, int_fct_long_range(1,1,1), n_points_extra_final_grid, grad1_u12(1,1,m), n_points_extra_final_grid &
|
|
, 0.d0, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num)
|
|
enddo
|
|
call wall_time(wall_ttime1)
|
|
write(*,"(A,2X,F15.7)") ' wall time for DGEMM of integ over r2 (sec) = ', (wall_ttime1 - wall_ttime0)
|
|
|
|
|
|
call wall_time(wall_ttime0)
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (i, k, ipoint) &
|
|
!$OMP SHARED (aos_in_r_array_transp, c_mat, ao_num, n_points_final_grid, final_weight_at_r_vector)
|
|
!$OMP DO SCHEDULE (static)
|
|
do i = 1, ao_num
|
|
do k = 1, ao_num
|
|
do ipoint = 1, n_points_final_grid
|
|
c_mat(ipoint,k,i) = final_weight_at_r_vector(ipoint) * aos_in_r_array_transp(ipoint,i) * aos_in_r_array_transp(ipoint,k)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
call wall_time(wall_ttime1)
|
|
write(*,"(A,2X,F15.7)") ' wall time of Hermitian part (sec) = ', (wall_ttime1 - wall_ttime0)
|
|
|
|
|
|
call wall_time(wall_ttime0)
|
|
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 &
|
|
, int2_grad1_u12_ao(1,1,1,4), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
|
|
, 0.d0, int_2e_ao(1,1,1,1), ao_num*ao_num)
|
|
call wall_time(wall_ttime1)
|
|
write(*,"(A,2X,F15.7)") ' wall time for DGEMM of Hermitian part (sec) = ', (wall_ttime1 - wall_ttime0)
|
|
|
|
|
|
tt1 = 0.d0
|
|
tt2 = 0.d0
|
|
do m = 1, 3
|
|
|
|
call wall_time(wall_ttime0)
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) &
|
|
!$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, c_mat, &
|
|
!$OMP ao_num, n_points_final_grid, final_weight_at_r_vector, m)
|
|
!$OMP DO SCHEDULE (static)
|
|
do i = 1, ao_num
|
|
do k = 1, ao_num
|
|
do ipoint = 1, n_points_final_grid
|
|
|
|
weight1 = final_weight_at_r_vector(ipoint)
|
|
ao_i_r = aos_in_r_array_transp(ipoint,i)
|
|
ao_k_r = aos_in_r_array_transp(ipoint,k)
|
|
|
|
c_mat(ipoint,k,i) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,m) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,m))
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
call wall_time(wall_ttime1)
|
|
tt1 += wall_ttime1 - wall_ttime0
|
|
|
|
call wall_time(wall_ttime0)
|
|
call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, -0.5d0 &
|
|
, int2_grad1_u12_ao(1,1,1,m), ao_num*ao_num, c_mat(1,1,1), n_points_final_grid &
|
|
, 1.d0, int_2e_ao(1,1,1,1), ao_num*ao_num)
|
|
call wall_time(wall_ttime1)
|
|
tt2 += wall_ttime1 - wall_ttime0
|
|
enddo
|
|
write(*,"(A,2X,F15.7)") ' wall time of non-Hermitian part (sec) = ', tt1
|
|
write(*,"(A,2X,F15.7)") ' wall time for DGEMM of non Hermitian part (sec) = ', tt2
|
|
|
|
|
|
call wall_time(wall_ttime0)
|
|
call sum_A_At(int_2e_ao(1,1,1,1), ao_num*ao_num)
|
|
call wall_time(wall_ttime1)
|
|
write(*,"(A,2X,F15.7)") ' wall time of A + A.T (sec) = ', wall_ttime1 - wall_ttime0
|
|
|
|
|
|
call wall_time(wall_time1)
|
|
write(*,"(A,2X,F15.7)") ' wall time on cpu (sec) = ', (wall_time1 - wall_time0)
|
|
|
|
|
|
deallocate(int_fct_long_range, grad1_u12, c_mat)
|
|
deallocate(int_2e_ao, int2_grad1_u12_ao)
|
|
deallocate(rn, aos_data1, aos_data2)
|
|
|
|
call wall_time(time1)
|
|
write(*,"(A,2X,F15.7)") ' wall time for compute_int_2e_ao_cpu (sec) = ', (time1 - time0)
|
|
|
|
return
|
|
end
|