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Reduced memory in 5idx

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This commit is contained in:
Anthony Scemama 2023-06-02 11:40:21 +02:00
parent b2c005eccb
commit 896ac96e7e
2 changed files with 96 additions and 48 deletions
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5
src/bi_ort_ints/bi_ort_ints.irp.f
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@ -9,6 +9,11 @@ program bi_ort_ints
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
! call test_3e ! call test_3e
call test_5idx call test_5idx
! call test_5idx2
end
subroutine test_5idx2
PROVIDE three_e_5_idx_cycle_2_bi_ort
end end
subroutine test_3e subroutine test_3e

139
src/bi_ort_ints/three_body_ijmkl.irp.f
View File

@ -24,12 +24,6 @@
double precision, allocatable :: lk_grad_mi(:,:,:,:), rk_grad_im(:,:,:,:) double precision, allocatable :: lk_grad_mi(:,:,:,:), rk_grad_im(:,:,:,:)
double precision, allocatable :: lm_grad_ik(:,:,:,:), rm_grad_ik(:,:,:,:) double precision, allocatable :: lm_grad_ik(:,:,:,:), rm_grad_ik(:,:,:,:)
double precision, allocatable :: tmp_mat(:,:,:,:) double precision, allocatable :: tmp_mat(:,:,:,:)
allocate(rm_grad_ik(n_points_final_grid,3,mo_num,mo_num))
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))
allocate(rk_grad_im(n_points_final_grid,3,mo_num,mo_num))
allocate(grad_mli(n_points_final_grid,mo_num,mo_num))
allocate(orb_mat(n_points_final_grid,mo_num,mo_num))
allocate(tmp_mat(mo_num,mo_num,mo_num,mo_num)) allocate(tmp_mat(mo_num,mo_num,mo_num,mo_num))
provide mos_r_in_r_array_transp mos_l_in_r_array_transp provide mos_r_in_r_array_transp mos_l_in_r_array_transp
@ -40,14 +34,15 @@
do m = 1, mo_num do m = 1, mo_num
allocate(grad_mli(n_points_final_grid,mo_num,mo_num))
allocate(orb_mat(n_points_final_grid,mo_num,mo_num))
!$OMP PARALLEL & !$OMP PARALLEL &
!$OMP DEFAULT (NONE) & !$OMP DEFAULT (NONE) &
!$OMP PRIVATE (i,l,ipoint) & !$OMP PRIVATE (i,l,ipoint) &
!$OMP SHARED (m,mo_num,n_points_final_grid, & !$OMP SHARED (m,mo_num,n_points_final_grid, &
!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, & !$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 int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
!$OMP rm_grad_ik, lm_grad_ik, rk_grad_im, lk_grad_mi, & !$OMP grad_mli, orb_mat)
!$OMP grad_mli, tmp_mat, orb_mat)
!$OMP DO COLLAPSE(2) !$OMP DO COLLAPSE(2)
do i=1,mo_num do i=1,mo_num
do l=1,mo_num do l=1,mo_num
@ -60,22 +55,6 @@
orb_mat(ipoint,l,i) = mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,i) orb_mat(ipoint,l,i) = mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,i)
lm_grad_ik(ipoint,1,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i) * final_weight_at_r_vector(ipoint)
lm_grad_ik(ipoint,2,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i) * final_weight_at_r_vector(ipoint)
lm_grad_ik(ipoint,3,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i) * final_weight_at_r_vector(ipoint)
rm_grad_ik(ipoint,1,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i)
rm_grad_ik(ipoint,2,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i)
rm_grad_ik(ipoint,3,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i)
lk_grad_mi(ipoint,1,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,1,m,i) * final_weight_at_r_vector(ipoint)
lk_grad_mi(ipoint,2,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,2,m,i) * final_weight_at_r_vector(ipoint)
lk_grad_mi(ipoint,3,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,3,m,i) * final_weight_at_r_vector(ipoint)
rk_grad_im(ipoint,1,l,i) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,1,i,m)
rk_grad_im(ipoint,2,l,i) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,2,i,m)
rk_grad_im(ipoint,3,l,i) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,3,i,m)
enddo enddo
enddo enddo
enddo enddo
@ -100,6 +79,41 @@
enddo enddo
!$OMP END PARALLEL DO !$OMP END PARALLEL DO
deallocate(orb_mat,grad_mli)
allocate(lm_grad_ik(n_points_final_grid,3,mo_num,mo_num))
allocate(rm_grad_ik(n_points_final_grid,3,mo_num,mo_num))
allocate(rk_grad_im(n_points_final_grid,3,mo_num,mo_num))
!$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)
!$OMP DO COLLAPSE(2)
do i=1,mo_num
do l=1,mo_num
do ipoint=1, n_points_final_grid
lm_grad_ik(ipoint,1,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i) * final_weight_at_r_vector(ipoint)
lm_grad_ik(ipoint,2,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i) * final_weight_at_r_vector(ipoint)
lm_grad_ik(ipoint,3,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i) * final_weight_at_r_vector(ipoint)
rm_grad_ik(ipoint,1,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i)
rm_grad_ik(ipoint,2,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i)
rm_grad_ik(ipoint,3,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i)
rk_grad_im(ipoint,1,l,i) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,1,i,m)
rk_grad_im(ipoint,2,l,i) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,2,i,m)
rk_grad_im(ipoint,3,l,i) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,3,i,m)
enddo
enddo
enddo
!$OMP END DO
!$OMP END PARALLEL
call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0, & call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0, &
lm_grad_ik, 3*n_points_final_grid, & lm_grad_ik, 3*n_points_final_grid, &
rm_grad_ik, 3*n_points_final_grid, 0.d0, & rm_grad_ik, 3*n_points_final_grid, 0.d0, &
@ -118,6 +132,52 @@
enddo enddo
!$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)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
deallocate(lm_grad_ik)
allocate(lk_grad_mi(n_points_final_grid,3,mo_num,mo_num))
!$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
!$OMP END PARALLEL
call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0, & call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0, &
lk_grad_mi, 3*n_points_final_grid, & lk_grad_mi, 3*n_points_final_grid, &
rm_grad_ik, 3*n_points_final_grid, 0.d0, & rm_grad_ik, 3*n_points_final_grid, 0.d0, &
@ -128,10 +188,10 @@
do k = 1, mo_num do k = 1, mo_num
do j = 1, mo_num do j = 1, mo_num
do l = 1, mo_num do l = 1, mo_num
three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) = -tmp_mat(k,j,l,i) three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) = three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) - tmp_mat(k,j,l,i)
three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) = -tmp_mat(l,i,k,j) three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) = three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) - tmp_mat(l,i,k,j)
three_e_5_idx_exch23_bi_ort (m,l,j,k,i) = -tmp_mat(l,j,k,i) three_e_5_idx_exch23_bi_ort (m,l,j,k,i) = three_e_5_idx_exch23_bi_ort (m,l,j,k,i) - tmp_mat(l,j,k,i)
three_e_5_idx_exch13_bi_ort (m,l,j,k,i) = -tmp_mat(k,i,l,j) three_e_5_idx_exch13_bi_ort (m,l,j,k,i) = three_e_5_idx_exch13_bi_ort (m,l,j,k,i) - tmp_mat(k,i,l,j)
enddo enddo
enddo enddo
enddo enddo
@ -158,26 +218,9 @@
enddo enddo
!$OMP END PARALLEL DO !$OMP END PARALLEL DO
call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0, & deallocate(lk_grad_mi)
lm_grad_ik, 3*n_points_final_grid, & deallocate(rm_grad_ik)
rk_grad_im, 3*n_points_final_grid, 0.d0, & deallocate(rk_grad_im)
tmp_mat, mo_num*mo_num)
!$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,i,j,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,j,i,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,i,j,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,j,i,k)
enddo
enddo
enddo
enddo
!$OMP END PARALLEL DO
enddo enddo
call wall_time(wall1) call wall_time(wall1)