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Reduced memory in 5idx
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@ -9,6 +9,11 @@ program bi_ort_ints
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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! call test_3e
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call test_5idx
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! call test_5idx2
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end
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subroutine test_5idx2
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PROVIDE three_e_5_idx_cycle_2_bi_ort
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end
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subroutine test_3e
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@ -24,12 +24,6 @@
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double precision, allocatable :: lk_grad_mi(:,:,:,:), rk_grad_im(:,:,:,:)
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double precision, allocatable :: lm_grad_ik(:,:,:,:), rm_grad_ik(:,:,:,:)
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double precision, allocatable :: tmp_mat(:,:,:,:)
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allocate(rm_grad_ik(n_points_final_grid,3,mo_num,mo_num))
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allocate(lm_grad_ik(n_points_final_grid,3,mo_num,mo_num))
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allocate(lk_grad_mi(n_points_final_grid,3,mo_num,mo_num))
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allocate(rk_grad_im(n_points_final_grid,3,mo_num,mo_num))
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allocate(grad_mli(n_points_final_grid,mo_num,mo_num))
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allocate(orb_mat(n_points_final_grid,mo_num,mo_num))
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allocate(tmp_mat(mo_num,mo_num,mo_num,mo_num))
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provide mos_r_in_r_array_transp mos_l_in_r_array_transp
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@ -40,14 +34,15 @@
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do m = 1, mo_num
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allocate(grad_mli(n_points_final_grid,mo_num,mo_num))
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allocate(orb_mat(n_points_final_grid,mo_num,mo_num))
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,l,ipoint) &
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!$OMP SHARED (m,mo_num,n_points_final_grid, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
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!$OMP rm_grad_ik, lm_grad_ik, rk_grad_im, lk_grad_mi, &
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!$OMP grad_mli, tmp_mat, orb_mat)
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!$OMP grad_mli, orb_mat)
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!$OMP DO COLLAPSE(2)
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do i=1,mo_num
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do l=1,mo_num
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@ -60,22 +55,6 @@
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orb_mat(ipoint,l,i) = mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,i)
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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)
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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)
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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)
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rm_grad_ik(ipoint,1,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i)
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rm_grad_ik(ipoint,2,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i)
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rm_grad_ik(ipoint,3,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i)
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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)
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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)
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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)
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rk_grad_im(ipoint,1,l,i) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,1,i,m)
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rk_grad_im(ipoint,2,l,i) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,2,i,m)
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rk_grad_im(ipoint,3,l,i) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,3,i,m)
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enddo
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enddo
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enddo
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@ -100,6 +79,41 @@
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enddo
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!$OMP END PARALLEL DO
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deallocate(orb_mat,grad_mli)
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allocate(lm_grad_ik(n_points_final_grid,3,mo_num,mo_num))
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allocate(rm_grad_ik(n_points_final_grid,3,mo_num,mo_num))
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allocate(rk_grad_im(n_points_final_grid,3,mo_num,mo_num))
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,l,ipoint) &
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!$OMP SHARED (m,mo_num,n_points_final_grid, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
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!$OMP rm_grad_ik, lm_grad_ik, rk_grad_im, lk_grad_mi)
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!$OMP DO COLLAPSE(2)
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do i=1,mo_num
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do l=1,mo_num
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do ipoint=1, n_points_final_grid
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lm_grad_ik(ipoint,1,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i) * final_weight_at_r_vector(ipoint)
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lm_grad_ik(ipoint,2,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i) * final_weight_at_r_vector(ipoint)
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lm_grad_ik(ipoint,3,l,i) = mos_l_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i) * final_weight_at_r_vector(ipoint)
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rm_grad_ik(ipoint,1,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i)
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rm_grad_ik(ipoint,2,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i)
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rm_grad_ik(ipoint,3,l,i) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i)
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rk_grad_im(ipoint,1,l,i) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,1,i,m)
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rk_grad_im(ipoint,2,l,i) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,2,i,m)
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rk_grad_im(ipoint,3,l,i) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,3,i,m)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0, &
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lm_grad_ik, 3*n_points_final_grid, &
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rm_grad_ik, 3*n_points_final_grid, 0.d0, &
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@ -118,6 +132,52 @@
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enddo
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!$OMP END PARALLEL DO
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call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0, &
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lm_grad_ik, 3*n_points_final_grid, &
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rk_grad_im, 3*n_points_final_grid, 0.d0, &
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tmp_mat, mo_num*mo_num)
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!$OMP PARALLEL DO PRIVATE(i,j,k,l)
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do i = 1, mo_num
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do k = 1, mo_num
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do j = 1, mo_num
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do l = 1, mo_num
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three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) = - tmp_mat(l,i,j,k)
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three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) = - tmp_mat(k,j,i,l)
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three_e_5_idx_exch23_bi_ort (m,l,j,k,i) = - tmp_mat(k,i,j,l)
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three_e_5_idx_exch13_bi_ort (m,l,j,k,i) = - tmp_mat(l,j,i,k)
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enddo
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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deallocate(lm_grad_ik)
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allocate(lk_grad_mi(n_points_final_grid,3,mo_num,mo_num))
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!$OMP PARALLEL &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (i,l,ipoint) &
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!$OMP SHARED (m,mo_num,n_points_final_grid, &
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!$OMP mos_l_in_r_array_transp, mos_r_in_r_array_transp, &
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!$OMP int2_grad1_u12_bimo_t, final_weight_at_r_vector, &
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!$OMP lk_grad_mi)
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!$OMP DO COLLAPSE(2)
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do i=1,mo_num
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do l=1,mo_num
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do ipoint=1, n_points_final_grid
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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)
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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)
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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)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0, &
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lk_grad_mi, 3*n_points_final_grid, &
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rm_grad_ik, 3*n_points_final_grid, 0.d0, &
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@ -128,10 +188,10 @@
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do k = 1, mo_num
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do j = 1, mo_num
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do l = 1, mo_num
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three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) = -tmp_mat(k,j,l,i)
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three_e_5_idx_cycle_2_bi_ort(m,l,j,k,i) = -tmp_mat(l,i,k,j)
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three_e_5_idx_exch23_bi_ort (m,l,j,k,i) = -tmp_mat(l,j,k,i)
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three_e_5_idx_exch13_bi_ort (m,l,j,k,i) = -tmp_mat(k,i,l,j)
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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)
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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)
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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)
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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)
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enddo
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enddo
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enddo
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@ -158,26 +218,9 @@
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enddo
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!$OMP END PARALLEL DO
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call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0, &
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lm_grad_ik, 3*n_points_final_grid, &
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rk_grad_im, 3*n_points_final_grid, 0.d0, &
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tmp_mat, mo_num*mo_num)
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!$OMP PARALLEL DO PRIVATE(i,j,k,l)
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do i = 1, mo_num
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do k = 1, mo_num
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do j = 1, mo_num
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do l = 1, mo_num
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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)
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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)
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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)
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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)
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enddo
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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deallocate(lk_grad_mi)
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deallocate(rm_grad_ik)
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deallocate(rk_grad_im)
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enddo
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call wall_time(wall1)
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