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5idx arrays need O(N3) temp arrays
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@ -8,8 +8,8 @@ program bi_ort_ints
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my_n_pt_a_grid = 14
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my_n_pt_a_grid = 14
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touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
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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_3e
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call test_5idx2
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call test_5idx
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call test_5idx
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! call test_5idx2
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end
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end
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subroutine test_5idx2
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subroutine test_5idx2
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@ -60,6 +60,8 @@ subroutine test_5idx
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k = 1
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k = 1
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n = 0
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n = 0
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accu = 0.d0
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accu = 0.d0
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PROVIDE three_e_5_idx_direct_bi_ort_old
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do i = 1, mo_num
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do i = 1, mo_num
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do k = 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 j = 1, mo_num
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@ -69,28 +71,28 @@ subroutine test_5idx
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! stop
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! stop
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! endif
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! endif
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! new = three_e_5_idx_direct_bi_ort(m,l,j,k,i)
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new = three_e_5_idx_direct_bi_ort(m,l,j,k,i)
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! ref = three_e_5_idx_direct_bi_ort_old(m,l,j,k,i)
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ref = three_e_5_idx_direct_bi_ort_old(m,l,j,k,i)
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contrib = dabs(new - ref)
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accu += contrib
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if(contrib .gt. 1.d-10)then
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print*,'direct'
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print*,i,k,j,l,m
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print*,ref,new,contrib
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stop
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endif
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!
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! new = three_e_5_idx_exch12_bi_ort(m,l,j,k,i)
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! ref = three_e_5_idx_exch12_bi_ort_old(m,l,j,k,i)
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! contrib = dabs(new - ref)
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! contrib = dabs(new - ref)
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! accu += contrib
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! accu += contrib
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! if(contrib .gt. 1.d-10)then
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! if(contrib .gt. 1.d-10)then
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! print*,'direct'
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! print*,'exch12'
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! print*,i,k,j,l,m
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! print*,i,k,j,l,m
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! print*,ref,new,contrib
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! print*,ref,new,contrib
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! stop
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! stop
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! endif
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! endif
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!
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!
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new = three_e_5_idx_exch12_bi_ort(m,l,j,k,i)
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ref = three_e_5_idx_exch12_bi_ort_old(m,l,j,k,i)
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contrib = dabs(new - ref)
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accu += contrib
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if(contrib .gt. 1.d-10)then
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print*,'exch12'
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print*,i,k,j,l,m
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print*,ref,new,contrib
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stop
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endif
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!
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!
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! new = three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i)
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! new = three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i)
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! ref = three_e_5_idx_cycle_1_bi_ort_old(m,l,j,k,i)
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! ref = three_e_5_idx_cycle_1_bi_ort_old(m,l,j,k,i)
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@ -135,7 +137,7 @@ subroutine test_5idx
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! print*,ref,new,contrib
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! print*,ref,new,contrib
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! stop
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! stop
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! endif
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! endif
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!
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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@ -26,78 +26,97 @@ end
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integer :: i, j, k, m, l
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integer :: i, j, k, m, l
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double precision :: wall1, wall0
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double precision :: wall1, wall0
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integer :: ipoint
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integer :: ipoint
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double precision, allocatable :: grad_mli(:,:,:), orb_mat(:,:,:)
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double precision, allocatable :: grad_mli(:,:), orb_mat(:,:,:)
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double precision, allocatable :: lk_grad_mi(:,:,:,:), rk_grad_im(:,:,:,:)
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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 :: lm_grad_ik(:,:,:,:), rm_grad_ik(:,:,:)
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double precision, allocatable :: tmp_mat(:,:,:,:)
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double precision, allocatable :: tmp_mat(:,:,:)
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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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provide mos_r_in_r_array_transp mos_l_in_r_array_transp
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PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t
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PROVIDE mo_l_coef mo_r_coef int2_grad1_u12_bimo_t
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call print_memory_usage
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print *, ' Providing the three_e_5_idx_bi_ort ...'
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print *, ' Providing the three_e_5_idx_bi_ort ...'
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call wall_time(wall0)
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call wall_time(wall0)
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do m = 1, mo_num
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three_e_5_idx_direct_bi_ort (:,:,:,:,:) = 0.d0
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three_e_5_idx_cycle_1_bi_ort(:,:,:,:,:) = 0.d0
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three_e_5_idx_cycle_2_bi_ort(:,:,:,:,:) = 0.d0
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three_e_5_idx_exch23_bi_ort (:,:,:,:,:) = 0.d0
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three_e_5_idx_exch13_bi_ort (:,:,:,:,:) = 0.d0
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allocate(grad_mli(n_points_final_grid,mo_num,mo_num))
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call print_memory_usage
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allocate(tmp_mat(mo_num,mo_num,mo_num))
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allocate(orb_mat(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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!$OMP PARALLEL DO PRIVATE (i,l,ipoint)
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!$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 grad_mli, orb_mat)
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!$OMP DO COLLAPSE(2)
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do i=1,mo_num
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do i=1,mo_num
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do l=1,mo_num
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do l=1,mo_num
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do ipoint=1, n_points_final_grid
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do ipoint=1, n_points_final_grid
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grad_mli(ipoint,l,i) = final_weight_at_r_vector(ipoint) * ( &
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orb_mat(ipoint,l,i) = final_weight_at_r_vector(ipoint) &
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int2_grad1_u12_bimo_t(ipoint,1,m,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i) + &
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* mos_l_in_r_array_transp(ipoint,l) &
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int2_grad1_u12_bimo_t(ipoint,2,m,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i) + &
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* mos_r_in_r_array_transp(ipoint,i)
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int2_grad1_u12_bimo_t(ipoint,3,m,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i) )
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orb_mat(ipoint,l,i) = mos_l_in_r_array_transp(ipoint,l) * mos_r_in_r_array_transp(ipoint,i)
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, n_points_final_grid, 1.d0, &
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orb_mat, n_points_final_grid, &
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grad_mli, n_points_final_grid, 0.d0, &
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tmp_mat, mo_num*mo_num)
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!$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_direct_bi_ort(m,l,j,k,i) = - tmp_mat(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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enddo
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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!$OMP END PARALLEL DO
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deallocate(orb_mat,grad_mli)
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tmp_mat = 0.d0
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call print_memory_usage
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!
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do m = 1, mo_num
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allocate(grad_mli(n_points_final_grid,mo_num))
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do i=1,mo_num
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!$OMP PARALLEL DO PRIVATE (l,ipoint)
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do l=1,mo_num
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do ipoint=1, n_points_final_grid
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grad_mli(ipoint,l) = &
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int2_grad1_u12_bimo_t(ipoint,1,m,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i) +&
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int2_grad1_u12_bimo_t(ipoint,2,m,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i) +&
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int2_grad1_u12_bimo_t(ipoint,3,m,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i)
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enddo
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enddo
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!$OMP END PARALLEL DO
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call dgemm('T','N', mo_num*mo_num, mo_num, n_points_final_grid, 1.d0,&
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orb_mat, n_points_final_grid, &
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grad_mli, n_points_final_grid, 0.d0, &
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tmp_mat, mo_num*mo_num)
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!$OMP PARALLEL PRIVATE(j,k,l)
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!$OMP DO
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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_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)
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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 DO
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do j = 1, mo_num
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do l = 1, mo_num
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do k = 1, mo_num
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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)
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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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enddo
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deallocate(grad_mli)
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allocate(lm_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(rm_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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!$OMP PARALLEL &
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!$OMP PARALLEL DO PRIVATE (i,l,ipoint)
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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 i=1,mo_num
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do l=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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do ipoint=1, n_points_final_grid
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@ -106,72 +125,6 @@ end
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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,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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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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!$OMP END PARALLEL
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call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0, &
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lm_grad_ik, 3*n_points_final_grid, &
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rm_grad_ik, 3*n_points_final_grid, 0.d0, &
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tmp_mat, mo_num*mo_num)
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!$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_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)
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enddo
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0, &
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lm_grad_ik, 3*n_points_final_grid, &
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rk_grad_im, 3*n_points_final_grid, 0.d0, &
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tmp_mat, mo_num*mo_num)
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!$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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!$OMP SHARED (m,mo_num,n_points_final_grid, &
|
|
||||||
!$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)
|
|
||||||
!$OMP DO COLLAPSE(2)
|
|
||||||
do i=1,mo_num
|
|
||||||
do l=1,mo_num
|
|
||||||
do ipoint=1, n_points_final_grid
|
|
||||||
|
|
||||||
lk_grad_mi(ipoint,1,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,1,m,i) * final_weight_at_r_vector(ipoint)
|
lk_grad_mi(ipoint,1,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,1,m,i) * final_weight_at_r_vector(ipoint)
|
||||||
lk_grad_mi(ipoint,2,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,2,m,i) * final_weight_at_r_vector(ipoint)
|
lk_grad_mi(ipoint,2,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,2,m,i) * final_weight_at_r_vector(ipoint)
|
||||||
lk_grad_mi(ipoint,3,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,3,m,i) * final_weight_at_r_vector(ipoint)
|
lk_grad_mi(ipoint,3,l,i) = mos_l_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,3,m,i) * final_weight_at_r_vector(ipoint)
|
||||||
@ -179,54 +132,109 @@ end
|
|||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
!$OMP END DO
|
!$OMP END PARALLEL DO
|
||||||
!$OMP END PARALLEL
|
|
||||||
|
|
||||||
call dgemm('T','N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0, &
|
|
||||||
|
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
|
||||||
|
!$OMP PARALLEL DO PRIVATE (l,ipoint)
|
||||||
|
do l=1,mo_num
|
||||||
|
do ipoint=1, n_points_final_grid
|
||||||
|
|
||||||
|
rm_grad_ik(ipoint,1,l) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,1,l,i)
|
||||||
|
rm_grad_ik(ipoint,2,l) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,2,l,i)
|
||||||
|
rm_grad_ik(ipoint,3,l) = mos_r_in_r_array_transp(ipoint,m) * int2_grad1_u12_bimo_t(ipoint,3,l,i)
|
||||||
|
|
||||||
|
rk_grad_im(ipoint,1,l) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,1,i,m)
|
||||||
|
rk_grad_im(ipoint,2,l) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,2,i,m)
|
||||||
|
rk_grad_im(ipoint,3,l) = mos_r_in_r_array_transp(ipoint,l) * int2_grad1_u12_bimo_t(ipoint,3,i,m)
|
||||||
|
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
|
|
||||||
|
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)
|
||||||
|
|
||||||
|
!$OMP PARALLEL DO PRIVATE(j,k,l)
|
||||||
|
do k = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do l = 1, mo_num
|
||||||
|
three_e_5_idx_direct_bi_ort(m,l,j,k,i) = three_e_5_idx_direct_bi_ort(m,l,j,k,i) - tmp_mat(l,j,k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$OMP END PARALLEL DO
|
||||||
|
|
||||||
|
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)
|
||||||
|
|
||||||
|
!$OMP PARALLEL DO PRIVATE(j,k,l)
|
||||||
|
do k = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do l = 1, mo_num
|
||||||
|
three_e_5_idx_cycle_1_bi_ort(m,l,j,i,k) = three_e_5_idx_cycle_1_bi_ort(m,l,j,i,k) - tmp_mat(l,k,j)
|
||||||
|
three_e_5_idx_cycle_2_bi_ort(m,i,j,k,l) = three_e_5_idx_cycle_2_bi_ort(m,i,j,k,l) - tmp_mat(k,j,l)
|
||||||
|
three_e_5_idx_exch23_bi_ort (m,i,j,k,l) = three_e_5_idx_exch23_bi_ort (m,i,j,k,l) - tmp_mat(k,l,j)
|
||||||
|
three_e_5_idx_exch13_bi_ort (m,l,j,i,k) = three_e_5_idx_exch13_bi_ort (m,l,j,i,k) - tmp_mat(l,j,k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
!$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, &
|
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, &
|
||||||
tmp_mat, mo_num*mo_num)
|
tmp_mat, mo_num*mo_num)
|
||||||
|
|
||||||
!$OMP PARALLEL DO PRIVATE(i,j,k,l)
|
!$OMP PARALLEL DO PRIVATE(j,k,l)
|
||||||
do i = 1, mo_num
|
|
||||||
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) = 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)
|
||||||
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_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,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)
|
||||||
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)
|
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
|
||||||
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, &
|
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, &
|
lk_grad_mi, 3*n_points_final_grid, &
|
||||||
rk_grad_im, 3*n_points_final_grid, 0.d0, &
|
rk_grad_im, 3*n_points_final_grid, 0.d0, &
|
||||||
tmp_mat, mo_num*mo_num)
|
tmp_mat, mo_num*mo_num)
|
||||||
|
|
||||||
!$OMP PARALLEL DO PRIVATE(i,j,k,l)
|
!$OMP PARALLEL DO PRIVATE(j,k,l)
|
||||||
do i = 1, mo_num
|
|
||||||
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) = three_e_5_idx_cycle_1_bi_ort(m,l,j,k,i) - tmp_mat(l,j,i,k)
|
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,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_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,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_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,k,i) = three_e_5_idx_exch13_bi_ort (m,l,j,k,i) - tmp_mat(l,i,j,k)
|
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
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
!$OMP END PARALLEL DO
|
!$OMP END PARALLEL DO
|
||||||
|
|
||||||
deallocate(lk_grad_mi)
|
enddo
|
||||||
deallocate(rm_grad_ik)
|
deallocate(rm_grad_ik)
|
||||||
deallocate(rk_grad_im)
|
deallocate(rk_grad_im)
|
||||||
|
deallocate(lk_grad_mi)
|
||||||
|
deallocate(lm_grad_ik)
|
||||||
|
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
deallocate(orb_mat)
|
||||||
|
|
||||||
call wall_time(wall1)
|
call wall_time(wall1)
|
||||||
print *, ' wall time for three_e_5_idx_bi_ort', wall1 - wall0
|
print *, ' wall time for three_e_5_idx_bi_ort', wall1 - wall0
|
||||||
|
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user