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added use_ipp keyword

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This commit is contained in:
Abdallah Ammar 2023-05-09 15:49:34 +02:00
parent b9732d78de
commit 79182e3023
3 changed files with 46 additions and 19 deletions
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2
src/non_h_ints_mu/grad_squared.irp.f
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@ -403,7 +403,7 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
! --- ! ---
if((j1b_type .eq. 3) .or. (j1b_type .eq. 4)) then if(((j1b_type .eq. 3) .or. (j1b_type .eq. 4)) .and. use_ipp) then
! an additional term is added here directly instead of ! an additional term is added here directly instead of
! being added in int2_grad1_u12_square_ao for performance ! being added in int2_grad1_u12_square_ao for performance

26
src/non_h_ints_mu/tc_integ.irp.f
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@ -221,8 +221,9 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
elseif((j1b_type .eq. 3) .or. (j1b_type .eq. 4)) then elseif((j1b_type .eq. 3) .or. (j1b_type .eq. 4)) then
if(use_ipp) then
! the term u12_grad1_u12_j1b_grad1_j1b is added directly for performance ! the term u12_grad1_u12_j1b_grad1_j1b is added directly for performance
!PROVIDE u12sq_j1bsq u12_grad1_u12_j1b_grad1_j1b grad12_j12
PROVIDE u12sq_j1bsq grad12_j12 PROVIDE u12sq_j1bsq grad12_j12
int2_grad1_u12_square_ao = 0.d0 int2_grad1_u12_square_ao = 0.d0
@ -234,7 +235,6 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
do ipoint = 1, n_points_final_grid do ipoint = 1, n_points_final_grid
do j = 1, ao_num do j = 1, ao_num
do i = 1, ao_num do i = 1, ao_num
!int2_grad1_u12_square_ao(i,j,ipoint) = u12sq_j1bsq(i,j,ipoint) + u12_grad1_u12_j1b_grad1_j1b(i,j,ipoint) + 0.5d0 * grad12_j12(i,j,ipoint)
int2_grad1_u12_square_ao(i,j,ipoint) = u12sq_j1bsq(i,j,ipoint) + 0.5d0 * grad12_j12(i,j,ipoint) int2_grad1_u12_square_ao(i,j,ipoint) = u12sq_j1bsq(i,j,ipoint) + 0.5d0 * grad12_j12(i,j,ipoint)
enddo enddo
enddo enddo
@ -242,6 +242,28 @@ BEGIN_PROVIDER [double precision, int2_grad1_u12_square_ao, (ao_num, ao_num, n_p
!$OMP END DO !$OMP END DO
!$OMP END PARALLEL !$OMP END PARALLEL
else
PROVIDE u12sq_j1bsq u12_grad1_u12_j1b_grad1_j1b grad12_j12
int2_grad1_u12_square_ao = 0.d0
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i, j, ipoint) &
!$OMP SHARED (int2_grad1_u12_square_ao, ao_num, n_points_final_grid, u12sq_j1bsq, grad12_j12, u12_grad1_u12_j1b_grad1_j1b)
!$OMP DO SCHEDULE (static)
do ipoint = 1, n_points_final_grid
do j = 1, ao_num
do i = 1, ao_num
int2_grad1_u12_square_ao(i,j,ipoint) = u12sq_j1bsq(i,j,ipoint) + u12_grad1_u12_j1b_grad1_j1b(i,j,ipoint) + 0.5d0 * grad12_j12(i,j,ipoint)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
endif
elseif(j1b_type .ge. 100) then elseif(j1b_type .ge. 100) then
PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra PROVIDE final_weight_at_r_vector_extra aos_in_r_array_extra

5
src/tc_keywords/EZFIO.cfg
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@ -220,4 +220,9 @@ doc: If |true|, save the bi-ortho wave functions in a sorted way
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: True default: True
[use_ipp]
type: logical
doc: If |true|, use Manu IPP for j1b_type=3,4
interface: ezfio,provider,ocaml
default: True