mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 22:53:52 +01:00
197 lines
7.8 KiB
Fortran
197 lines
7.8 KiB
Fortran
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [double precision, int2_grad1_u12_ao_num , (ao_num,ao_num,n_points_final_grid,3)]
|
|
&BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao_num, (ao_num,ao_num,n_points_final_grid) ]
|
|
|
|
BEGIN_DOC
|
|
!
|
|
! int2_grad1_u12_ao_num(i,j,ipoint,:) = \int dr2 [\grad_r1 J(r1,r2)] \phi_i(r2) \phi_j(r2)
|
|
!
|
|
! int2_grad1_u12_square_ao_num = -(1/2) x int dr2 chi_l(r2) chi_j(r2) [grad_1 u(r1,r2)]^2
|
|
!
|
|
END_DOC
|
|
|
|
implicit none
|
|
integer :: ipoint, i, j, m, jpoint
|
|
integer :: n_blocks, n_rest, n_pass
|
|
integer :: i_blocks, i_rest, i_pass, ii
|
|
double precision :: time0, time1
|
|
double precision :: mem, n_double
|
|
double precision, allocatable :: tmp(:,:,:)
|
|
double precision, allocatable :: tmp_grad1_u12(:,:,:), tmp_grad1_u12_squared(:,:)
|
|
|
|
! TODO
|
|
! tmp_grad1_u12_squared get be obtained from tmp_grad1_u12
|
|
|
|
print*, ' providing int2_grad1_u12_ao_num & int2_grad1_u12_square_ao_num ...'
|
|
call wall_time(time0)
|
|
|
|
PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra
|
|
|
|
allocate(tmp(n_points_extra_final_grid,ao_num,ao_num))
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (j, i, jpoint) &
|
|
!$OMP SHARED (tmp, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp)
|
|
!$OMP DO SCHEDULE (static)
|
|
do j = 1, ao_num
|
|
do i = 1, ao_num
|
|
do jpoint = 1, n_points_extra_final_grid
|
|
tmp(jpoint,i,j) = final_weight_at_r_vector_extra(jpoint) * aos_in_r_array_extra_transp(jpoint,i) * aos_in_r_array_extra_transp(jpoint,j)
|
|
enddo
|
|
enddo
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
call total_memory(mem)
|
|
mem = max(1.d0, qp_max_mem - mem)
|
|
n_double = mem * 1.d8
|
|
n_blocks = int(min(n_double / (n_points_extra_final_grid * 4.d0), 1.d0*n_points_final_grid))
|
|
n_rest = int(mod(n_points_final_grid, n_blocks))
|
|
n_pass = int((n_points_final_grid - n_rest) / n_blocks)
|
|
|
|
call write_int(6, n_pass, 'Number of passes')
|
|
call write_int(6, n_blocks, 'Size of the blocks')
|
|
call write_int(6, n_rest, 'Size of the last block')
|
|
|
|
|
|
allocate(tmp_grad1_u12_squared(n_points_extra_final_grid,n_blocks))
|
|
allocate(tmp_grad1_u12(n_points_extra_final_grid,n_blocks,3))
|
|
|
|
do i_pass = 1, n_pass
|
|
ii = (i_pass-1)*n_blocks + 1
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (i_blocks, ipoint) &
|
|
!$OMP SHARED (n_blocks, n_points_extra_final_grid, ii, final_grid_points, tmp_grad1_u12, tmp_grad1_u12_squared)
|
|
!$OMP DO
|
|
do i_blocks = 1, n_blocks
|
|
ipoint = ii - 1 + i_blocks ! r1
|
|
call get_grad1_u12_withsq_r1_seq(ipoint, n_points_extra_final_grid, tmp_grad1_u12(1,i_blocks,1) &
|
|
, tmp_grad1_u12(1,i_blocks,2) &
|
|
, tmp_grad1_u12(1,i_blocks,3) &
|
|
, tmp_grad1_u12_squared(1,i_blocks))
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
do m = 1, 3
|
|
call dgemm( "T", "N", ao_num*ao_num, n_blocks, n_points_extra_final_grid, 1.d0 &
|
|
, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12(1,1,m), n_points_extra_final_grid &
|
|
, 0.d0, int2_grad1_u12_ao_num(1,1,ii,m), ao_num*ao_num)
|
|
enddo
|
|
call dgemm( "T", "N", ao_num*ao_num, n_blocks, n_points_extra_final_grid, -0.5d0 &
|
|
, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12_squared(1,1), n_points_extra_final_grid &
|
|
, 0.d0, int2_grad1_u12_square_ao_num(1,1,ii), ao_num*ao_num)
|
|
enddo
|
|
|
|
deallocate(tmp_grad1_u12, tmp_grad1_u12_squared)
|
|
|
|
if(n_rest .gt. 0) then
|
|
|
|
allocate(tmp_grad1_u12_squared(n_points_extra_final_grid,n_rest))
|
|
allocate(tmp_grad1_u12(n_points_extra_final_grid,n_rest,3))
|
|
|
|
ii = n_pass*n_blocks + 1
|
|
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (i_rest, ipoint) &
|
|
!$OMP SHARED (n_rest, n_points_extra_final_grid, ii, final_grid_points, tmp_grad1_u12, tmp_grad1_u12_squared)
|
|
!$OMP DO
|
|
do i_rest = 1, n_rest
|
|
ipoint = ii - 1 + i_rest ! r1
|
|
call get_grad1_u12_withsq_r1_seq(ipoint, n_points_extra_final_grid, tmp_grad1_u12(1,i_rest,1) &
|
|
, tmp_grad1_u12(1,i_rest,2) &
|
|
, tmp_grad1_u12(1,i_rest,3) &
|
|
, tmp_grad1_u12_squared(1,i_rest))
|
|
enddo
|
|
!$OMP END DO
|
|
!$OMP END PARALLEL
|
|
|
|
do m = 1, 3
|
|
call dgemm( "T", "N", ao_num*ao_num, n_rest, n_points_extra_final_grid, 1.d0 &
|
|
, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12(1,1,m), n_points_extra_final_grid &
|
|
, 0.d0, int2_grad1_u12_ao_num(1,1,ii,m), ao_num*ao_num)
|
|
enddo
|
|
call dgemm( "T", "N", ao_num*ao_num, n_rest, n_points_extra_final_grid, -0.5d0 &
|
|
, tmp(1,1,1), n_points_extra_final_grid, tmp_grad1_u12_squared(1,1), n_points_extra_final_grid &
|
|
, 0.d0, int2_grad1_u12_square_ao_num(1,1,ii), ao_num*ao_num)
|
|
|
|
deallocate(tmp_grad1_u12, tmp_grad1_u12_squared)
|
|
endif
|
|
|
|
deallocate(tmp)
|
|
|
|
call wall_time(time1)
|
|
print*, ' wall time for int2_grad1_u12_ao_num & int2_grad1_u12_square_ao_num = (min)', (time1-time0) / 60.d0
|
|
call print_memory_usage()
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|
|
BEGIN_PROVIDER [double precision, int2_grad1_u12_ao_num_1shot , (ao_num,ao_num,n_points_final_grid,3)]
|
|
&BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao_num_1shot, (ao_num,ao_num,n_points_final_grid) ]
|
|
|
|
BEGIN_DOC
|
|
!
|
|
! int2_grad1_u12_ao_num_1shot(i,j,ipoint,:) = \int dr2 [\grad_r1 J(r1,r2)] \phi_i(r2) \phi_j(r2)
|
|
!
|
|
! int2_grad1_u12_square_ao_num_1shot = -(1/2) x int dr2 chi_l(r2) chi_j(r2) [grad_1 u(r1,r2)]^2
|
|
!
|
|
END_DOC
|
|
|
|
implicit none
|
|
integer :: ipoint, i, j, m, jpoint
|
|
double precision :: time0, time1
|
|
double precision, allocatable :: tmp(:,:,:)
|
|
|
|
print*, ' providing int2_grad1_u12_ao_num_1shot & int2_grad1_u12_square_ao_num_1shot ...'
|
|
call wall_time(time0)
|
|
|
|
PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra
|
|
PROVIDE grad1_u12_num grad1_u12_squared_num
|
|
|
|
allocate(tmp(n_points_extra_final_grid,ao_num,ao_num))
|
|
!$OMP PARALLEL &
|
|
!$OMP DEFAULT (NONE) &
|
|
!$OMP PRIVATE (j, i, jpoint) &
|
|
!$OMP SHARED (tmp, ao_num, n_points_extra_final_grid, final_weight_at_r_vector_extra, aos_in_r_array_extra_transp)
|
|
!$OMP DO SCHEDULE (static)
|
|
do j = 1, ao_num
|
|
do i = 1, ao_num
|
|
do jpoint = 1, n_points_extra_final_grid
|
|
tmp(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
|
|
|
|
do m = 1, 3
|
|
call dgemm( "T", "N", ao_num*ao_num, n_points_final_grid, n_points_extra_final_grid, 1.d0 &
|
|
, tmp(1,1,1), n_points_extra_final_grid, grad1_u12_num(1,1,m), n_points_extra_final_grid &
|
|
, 0.d0, int2_grad1_u12_ao_num_1shot(1,1,1,m), ao_num*ao_num)
|
|
enddo
|
|
FREE grad1_u12_num
|
|
|
|
call dgemm( "T", "N", ao_num*ao_num, n_points_final_grid, n_points_extra_final_grid, -0.5d0 &
|
|
, tmp(1,1,1), n_points_extra_final_grid, grad1_u12_squared_num(1,1), n_points_extra_final_grid &
|
|
, 0.d0, int2_grad1_u12_square_ao_num_1shot(1,1,1), ao_num*ao_num)
|
|
FREE grad1_u12_squared_num
|
|
|
|
deallocate(tmp)
|
|
|
|
call wall_time(time1)
|
|
print*, ' wall time for int2_grad1_u12_ao_num_1shot & int2_grad1_u12_square_ao_num_1shot =', time1-time0
|
|
call print_memory_usage()
|
|
|
|
END_PROVIDER
|
|
|
|
! ---
|
|
|