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5idx arrays need O(N3) temp arrays
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This commit is contained in:
Anthony Scemama 2023-06-04 16:45:38 +02:00
parent 4cc8dae420
commit b03709020d
2 changed files with 187 additions and 177 deletions
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34
src/bi_ort_ints/bi_ort_ints.irp.f
View File

@ -8,8 +8,8 @@ program bi_ort_ints
my_n_pt_a_grid = 14
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
! call test_3e
call test_5idx2
call test_5idx
! call test_5idx2
end
subroutine test_5idx2
@ -60,6 +60,8 @@ subroutine test_5idx
k = 1
n = 0
accu = 0.d0
PROVIDE three_e_5_idx_direct_bi_ort_old
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
@ -69,28 +71,28 @@ subroutine test_5idx
! stop
! endif
! new = three_e_5_idx_direct_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_direct_bi_ort_old(m,l,j,k,i)
new = three_e_5_idx_direct_bi_ort(m,l,j,k,i)
ref = three_e_5_idx_direct_bi_ort_old(m,l,j,k,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. 1.d-10)then
print*,'direct'
print*,i,k,j,l,m
print*,ref,new,contrib
stop
endif
!
! new = three_e_5_idx_exch12_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_exch12_bi_ort_old(m,l,j,k,i)
! contrib = dabs(new - ref)
! accu += contrib
! if(contrib .gt. 1.d-10)then
! print*,'direct'
! print*,'exch12'
! print*,i,k,j,l,m
! print*,ref,new,contrib
! stop
! endif
!
new = three_e_5_idx_exch12_bi_ort(m,l,j,k,i)
ref = three_e_5_idx_exch12_bi_ort_old(m,l,j,k,i)
contrib = dabs(new - ref)
accu += contrib
if(contrib .gt. 1.d-10)then
print*,'exch12'
print*,i,k,j,l,m
print*,ref,new,contrib
stop
endif
!
! new = three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i)
! ref = three_e_5_idx_cycle_1_bi_ort_old(m,l,j,k,i)
@ -135,7 +137,7 @@ subroutine test_5idx
! print*,ref,new,contrib
! stop
! endif
!
enddo
enddo
enddo

330
src/bi_ort_ints/three_body_ijmkl.irp.f
View File

@ -15,7 +15,7 @@ end
!
! matrix element of the -L three-body operator FOR THE DIRECT TERMS OF DOUBLE EXCITATIONS AND BI ORTHO MOs
!
! three_e_5_idx_direct_bi_ort(m,l,j,k,i) = <mlk|-L|mji> ::: notice that i is the RIGHT MO and k is the LEFT MO
! three_e_5_idx_direct_bi_ort(m,l,j,k,i) = <mlk|-L|mji> :: : notice that i is the RIGHT MO and k is the LEFT MO
!
! notice the -1 sign: in this way three_e_3_idx_direct_bi_ort can be directly used to compute Slater rules with a + sign
!
@ -23,210 +23,218 @@ end
END_DOC
implicit none
integer :: i, j, k, m, l
double precision :: wall1, wall0
integer :: ipoint
double precision, allocatable :: grad_mli(:,:,:), orb_mat(:,:,:)
double precision, allocatable :: lk_grad_mi(:,:,:,:), rk_grad_im(:,:,:,:)
double precision, allocatable :: lm_grad_ik(:,:,:,:), rm_grad_ik(:,:,:,:)
double precision, allocatable :: tmp_mat(:,:,:,:)
allocate(tmp_mat(mo_num,mo_num,mo_num,mo_num))
integer :: i, j, k, m, l
double precision :: wall1, wall0
integer :: ipoint
double precision, allocatable :: grad_mli(:,:), orb_mat(:,:,:)
double precision, allocatable :: lk_grad_mi(:,:,:,:), rk_grad_im(:,:,:)
double precision, allocatable :: lm_grad_ik(:,:,:,:), rm_grad_ik(:,:,:)
double precision, allocatable :: tmp_mat(:,:,:)
provide mos_r_in_r_array_transp mos_l_in_r_array_transp
PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t
call print_memory_usage
print *, ' Providing the three_e_5_idx_bi_ort ...'
call wall_time(wall0)
do m = 1, mo_num
three_e_5_idx_direct_bi_ort (:,:,:,:,:) = 0.d0
three_e_5_idx_cycle_1_bi_ort(:,:,:,:,:) = 0.d0
three_e_5_idx_cycle_2_bi_ort(:,:,:,:,:) = 0.d0
three_e_5_idx_exch23_bi_ort (:,:,:,:,:) = 0.d0
three_e_5_idx_exch13_bi_ort (:,:,:,:,:) = 0.d0
allocate(grad_mli(n_points_final_grid,mo_num,mo_num))
call print_memory_usage
allocate(tmp_mat(mo_num,mo_num,mo_num))
allocate(orb_mat(n_points_final_grid,mo_num,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,l,ipoint) &
!$OMP SHARED (m,mo_num,n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP grad_mli, orb_mat)
!$OMP DO COLLAPSE(2)
!$OMP PARALLEL DO PRIVATE (i,l,ipoint)
do i=1,mo_num
do l=1,mo_num
do ipoint=1, n_points_final_grid
do ipoint=1, n_points_final_grid
grad_mli(ipoint,l,i) = final_weight_at_r_vector(ipoint) * ( &
int2_grad1_u12_bimo_t(ipoint,1,m,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i) + &
int2_grad1_u12_bimo_t(ipoint,2,m,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i) + &
int2_grad1_u12_bimo_t(ipoint,3,m,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i) )
orb_mat(ipoint,l,i) = final_weight_at_r_vector(ipoint) &
* mos_l_in_r_array_transp(ipoint,l) &
* mos_r_in_r_array_transp(ipoint,i)
orb_mat(ipoint,l,i) = mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,i)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, n_points_final_grid, 1.d0, &
orb_mat, n_points_final_grid, &
grad_mli, n_points_final_grid, 0.d0, &
tmp_mat, mo_num*mo_num)
!$OMP PARALLEL DO PRIVATE(i,j,k,l)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
three_e_5_idx_direct_bi_ort(m,l,j,k,i) = - tmp_mat(l,j,k,i) - tmp_mat(k,i,l,j)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
deallocate(orb_mat,grad_mli)
tmp_mat = 0.d0
call print_memory_usage
!
do m = 1, mo_num
allocate(lm_grad_ik(n_points_final_grid,3,mo_num,mo_num))
allocate(rm_grad_ik(n_points_final_grid,3,mo_num,mo_num))
allocate(rk_grad_im(n_points_final_grid,3,mo_num,mo_num))
allocate(grad_mli(n_points_final_grid,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,l,ipoint) &
!$OMP SHARED (m,mo_num,n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP rm_grad_ik, lm_grad_ik, rk_grad_im, lk_grad_mi)
!$OMP DO COLLAPSE(2)
do i=1,mo_num
do l=1,mo_num
do ipoint=1, n_points_final_grid
do i=1,mo_num
!$OMP PARALLEL DO PRIVATE (l,ipoint)
do l=1,mo_num
do ipoint=1, n_points_final_grid
lm_grad_ik(ipoint,1,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i) * final_weight_at_r_vector(ipoint)
lm_grad_ik(ipoint,2,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i) * final_weight_at_r_vector(ipoint)
lm_grad_ik(ipoint,3,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i) * final_weight_at_r_vector(ipoint)
grad_mli(ipoint,l) = &
int2_grad1_u12_bimo_t(ipoint,1,m,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i) +&
int2_grad1_u12_bimo_t(ipoint,2,m,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i) +&
int2_grad1_u12_bimo_t(ipoint,3,m,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i)
rm_grad_ik(ipoint,1,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i)
rm_grad_ik(ipoint,2,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i)
rm_grad_ik(ipoint,3,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i)
enddo
enddo
!$OMP END PARALLEL DO
rk_grad_im(ipoint,1,l,i) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,1,i,m)
rk_grad_im(ipoint,2,l,i) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,2,i,m)
rk_grad_im(ipoint,3,l,i) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,3,i,m)
call dgemm('T','N', mo_num*mo_num, mo_num, n_points_final_grid, 1.d0,&
orb_mat, n_points_final_grid, &
grad_mli, n_points_final_grid, 0.d0, &
tmp_mat, mo_num*mo_num)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0, &
lm_grad_ik, 3*n_points_final_grid, &
rm_grad_ik, 3*n_points_final_grid, 0.d0, &
tmp_mat, mo_num*mo_num)
!$OMP PARALLEL DO PRIVATE(i,j,k,l)
do i = 1, mo_num
do k = 1, mo_num
!$OMP PARALLEL PRIVATE(j,k,l)
!$OMP DO
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
three_e_5_idx_direct_bi_ort(m,l,j,k,i) = three_e_5_idx_direct_bi_ort(m,l,j,k,i) - tmp_mat(l,j,k)
enddo
enddo
enddo
!$OMP END DO
!$OMP DO
do j = 1, mo_num
do l = 1, mo_num
three_e_5_idx_direct_bi_ort(m,l,j,k,i) = three_e_5_idx_direct_bi_ort(m,l,j,k,i) - tmp_mat(l,j,k,i)
do k = 1, mo_num
three_e_5_idx_direct_bi_ort(m,k,i,l,j) = three_e_5_idx_direct_bi_ort(m,k,i,l,j) - tmp_mat(l,j,k)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
enddo
deallocate(grad_mli)
allocate(lm_grad_ik(n_points_final_grid,3,mo_num,mo_num))
allocate(lk_grad_mi(n_points_final_grid,3,mo_num,mo_num))
!$OMP PARALLEL DO PRIVATE (i,l,ipoint)
do i=1,mo_num
do l=1,mo_num
do ipoint=1, n_points_final_grid
lm_grad_ik(ipoint,1,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i) * final_weight_at_r_vector(ipoint)
lm_grad_ik(ipoint,2,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i) * final_weight_at_r_vector(ipoint)
lm_grad_ik(ipoint,3,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i) * final_weight_at_r_vector(ipoint)
lk_grad_mi(ipoint,1,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,1,m,i) * final_weight_at_r_vector(ipoint)
lk_grad_mi(ipoint,2,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,2,m,i) * final_weight_at_r_vector(ipoint)
lk_grad_mi(ipoint,3,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,3,m,i) * final_weight_at_r_vector(ipoint)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
!$OMP END PARALLEL DO
call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0, &
lm_grad_ik, 3*n_points_final_grid, &
rk_grad_im, 3*n_points_final_grid, 0.d0, &
tmp_mat, mo_num*mo_num)
!$OMP PARALLEL DO PRIVATE(i,j,k,l)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) = - tmp_mat(l,i,j,k)
three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) = - tmp_mat(k,j,i,l)
three_e_5_idx_exch23_bi_ort (m,l,j,k,i) = - tmp_mat(k,i,j,l)
three_e_5_idx_exch13_bi_ort (m,l,j,k,i) = - tmp_mat(l,j,i,k)
allocate(rm_grad_ik(n_points_final_grid,3,mo_num))
allocate(rk_grad_im(n_points_final_grid,3,mo_num))
do i=1,mo_num
!$OMP PARALLEL DO PRIVATE (l,ipoint)
do l=1,mo_num
do ipoint=1, n_points_final_grid
rm_grad_ik(ipoint,1,l) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i)
rm_grad_ik(ipoint,2,l) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i)
rm_grad_ik(ipoint,3,l) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i)
rk_grad_im(ipoint,1,l) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,1,i,m)
rk_grad_im(ipoint,2,l) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,2,i,m)
rk_grad_im(ipoint,3,l) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,3,i,m)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
!$OMP END PARALLEL DO
deallocate(lm_grad_ik)
call dgemm('T','N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0,&
lm_grad_ik, 3*n_points_final_grid, &
rm_grad_ik, 3*n_points_final_grid, 0.d0, &
tmp_mat, mo_num*mo_num)
allocate(lk_grad_mi(n_points_final_grid,3,mo_num,mo_num))
!$OMP PARALLEL &
!$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,l,ipoint) &
!$OMP SHARED (m,mo_num,n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP lk_grad_mi)
!$OMP DO COLLAPSE(2)
do i=1,mo_num
do l=1,mo_num
do ipoint=1, n_points_final_grid
lk_grad_mi(ipoint,1,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,1,m,i) * final_weight_at_r_vector(ipoint)
lk_grad_mi(ipoint,2,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,2,m,i) * final_weight_at_r_vector(ipoint)
lk_grad_mi(ipoint,3,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,3,m,i) * final_weight_at_r_vector(ipoint)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0, &
lk_grad_mi, 3*n_points_final_grid, &
rm_grad_ik, 3*n_points_final_grid, 0.d0, &
tmp_mat, mo_num*mo_num)
!$OMP PARALLEL DO PRIVATE(i,j,k,l)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) = three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) - tmp_mat(k,j,l,i)
three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) = three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) - tmp_mat(l,i,k,j)
three_e_5_idx_exch23_bi_ort (m,l,j,k,i) = three_e_5_idx_exch23_bi_ort (m,l,j,k,i) - tmp_mat(l,j,k,i)
three_e_5_idx_exch13_bi_ort (m,l,j,k,i) = three_e_5_idx_exch13_bi_ort (m,l,j,k,i) - tmp_mat(k,i,l,j)
!$OMP PARALLEL DO PRIVATE(j,k,l)
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
three_e_5_idx_direct_bi_ort(m,l,j,k,i) = three_e_5_idx_direct_bi_ort(m,l,j,k,i) - tmp_mat(l,j,k)
enddo
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
!$OMP END PARALLEL DO
call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0, &
lk_grad_mi, 3*n_points_final_grid, &
rk_grad_im, 3*n_points_final_grid, 0.d0, &
tmp_mat, mo_num*mo_num)
call dgemm('T','N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0,&
lm_grad_ik, 3*n_points_final_grid, &
rk_grad_im, 3*n_points_final_grid, 0.d0, &
tmp_mat, mo_num*mo_num)
!$OMP PARALLEL DO PRIVATE(i,j,k,l)
do i = 1, mo_num
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) = three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) - tmp_mat(l,j,i,k)
three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) = three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) - tmp_mat(k,i,j,l)
three_e_5_idx_exch23_bi_ort (m,l,j,k,i) = three_e_5_idx_exch23_bi_ort (m,l,j,k,i) - tmp_mat(k,j,i,l)
three_e_5_idx_exch13_bi_ort (m,l,j,k,i) = three_e_5_idx_exch13_bi_ort (m,l,j,k,i) - tmp_mat(l,i,j,k)
!$OMP PARALLEL DO PRIVATE(j,k,l)
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
three_e_5_idx_cycle_1_bi_ort(m,l,j,i,k) = three_e_5_idx_cycle_1_bi_ort(m,l,j,i,k) - tmp_mat(l,k,j)
three_e_5_idx_cycle_2_bi_ort(m,i,j,k,l) = three_e_5_idx_cycle_2_bi_ort(m,i,j,k,l) - tmp_mat(k,j,l)
three_e_5_idx_exch23_bi_ort (m,i,j,k,l) = three_e_5_idx_exch23_bi_ort (m,i,j,k,l) - tmp_mat(k,l,j)
three_e_5_idx_exch13_bi_ort (m,l,j,i,k) = three_e_5_idx_exch13_bi_ort (m,l,j,i,k) - tmp_mat(l,j,k)
enddo
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
!$OMP END PARALLEL DO
call dgemm('T','N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0,&
lk_grad_mi, 3*n_points_final_grid, &
rm_grad_ik, 3*n_points_final_grid, 0.d0, &
tmp_mat, mo_num*mo_num)
!$OMP PARALLEL DO PRIVATE(j,k,l)
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) = three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) - tmp_mat(k,j,l)
three_e_5_idx_cycle_2_bi_ort(m,l,i,k,j) = three_e_5_idx_cycle_2_bi_ort(m,l,i,k,j) - tmp_mat(l,j,k)
three_e_5_idx_exch23_bi_ort (m,l,j,k,i) = three_e_5_idx_exch23_bi_ort (m,l,j,k,i) - tmp_mat(l,j,k)
three_e_5_idx_exch13_bi_ort (m,l,i,k,j) = three_e_5_idx_exch13_bi_ort (m,l,i,k,j) - tmp_mat(k,j,l)
enddo
enddo
enddo
!$OMP END PARALLEL DO
call dgemm('T','N', mo_num*mo_num, mo_num, 3*n_points_final_grid, 1.d0,&
lk_grad_mi, 3*n_points_final_grid, &
rk_grad_im, 3*n_points_final_grid, 0.d0, &
tmp_mat, mo_num*mo_num)
!$OMP PARALLEL DO PRIVATE(j,k,l)
do k = 1, mo_num
do j = 1, mo_num
do l = 1, mo_num
three_e_5_idx_cycle_1_bi_ort(m,l,j,i,k) = three_e_5_idx_cycle_1_bi_ort(m,l,j,i,k) - tmp_mat(l,j,k)
three_e_5_idx_cycle_2_bi_ort(m,i,j,k,l) = three_e_5_idx_cycle_2_bi_ort(m,i,j,k,l) - tmp_mat(k,l,j)
three_e_5_idx_exch23_bi_ort (m,i,j,k,l) = three_e_5_idx_exch23_bi_ort (m,i,j,k,l) - tmp_mat(k,j,l)
three_e_5_idx_exch13_bi_ort (m,l,j,i,k) = three_e_5_idx_exch13_bi_ort (m,l,j,i,k) - tmp_mat(l,k,j)
enddo
enddo
enddo
!$OMP END PARALLEL DO
enddo
deallocate(rm_grad_ik)
deallocate(rk_grad_im)
deallocate(lk_grad_mi)
deallocate(lm_grad_ik)
deallocate(lk_grad_mi)
deallocate(rm_grad_ik)
deallocate(rk_grad_im)
enddo
deallocate(orb_mat)
call wall_time(wall1)
print *, ' wall time for three_e_5_idx_bi_ort', wall1 - wall0