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https://github.com/QuantumPackage/qp2.git
synced 2024-09-12 02:38:31 +02:00
4-idx tensors seems to be correct
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parent
22e1dcd1c4
commit
ba65e67216
@ -194,7 +194,7 @@
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tmp2(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,k,n)
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tmp2(ipoint,1,n) = int2_grad1_u12_bimo_t(ipoint,1,k,n)
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tmp2(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,k,n)
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tmp2(ipoint,2,n) = int2_grad1_u12_bimo_t(ipoint,2,k,n)
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tmp2(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,k,n)
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tmp2(ipoint,3,n) = int2_grad1_u12_bimo_t(ipoint,3,k,n)
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tmp2(ipoint,4,n) = mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,n)
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tmp2(ipoint,4,n) = final_weight_at_r_vector(ipoint) * mos_l_in_r_array_transp(ipoint,k) * mos_r_in_r_array_transp(ipoint,n)
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO
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!$OMP END DO
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@ -4,8 +4,8 @@
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BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort_n4 , (mo_num, mo_num, mo_num, mo_num)]
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BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort_n4 , (mo_num, mo_num, mo_num, mo_num)]
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&BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort_n4 , (mo_num, mo_num, mo_num, mo_num)]
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&BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort_n4 , (mo_num, mo_num, mo_num, mo_num)]
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&BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort_n4, (mo_num, mo_num, mo_num, mo_num)]
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&BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort_n4, (mo_num, mo_num, mo_num, mo_num)]
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!&BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort , (mo_num, mo_num, mo_num, mo_num)]
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!&BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort_n4, (mo_num, mo_num, mo_num, mo_num)]
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!&BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_2_bi_ort, (mo_num, mo_num, mo_num, mo_num)]
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!&BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_2_bi_ort_n4, (mo_num, mo_num, mo_num, mo_num)]
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BEGIN_DOC
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BEGIN_DOC
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!
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!
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@ -13,10 +13,10 @@
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!
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!
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! three_e_4_idx_direct_bi_ort_n4 (m,j,k,i) = < m j k | -L | m j i > ::: notice that i is the RIGHT MO and k is the LEFT MO
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! three_e_4_idx_direct_bi_ort_n4 (m,j,k,i) = < m j k | -L | m j i > ::: notice that i is the RIGHT MO and k is the LEFT MO
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! three_e_4_idx_exch13_bi_ort_n4 (m,j,k,i) = < m j k | -L | i j m > ::: notice that i is the RIGHT MO and k is the LEFT MO
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! three_e_4_idx_exch13_bi_ort_n4 (m,j,k,i) = < m j k | -L | i j m > ::: notice that i is the RIGHT MO and k is the LEFT MO
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! three_e_4_idx_exch12_bi_ort (m,j,k,i) = < m j k | -L | m i j > ::: notice that i is the RIGHT MO and k is the LEFT MO
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! three_e_4_idx_exch12_bi_ort_n4 (m,j,k,i) = < m j k | -L | m i j > ::: notice that i is the RIGHT MO and k is the LEFT MO
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! = three_e_4_idx_exch13_bi_ort_n4 (j,m,k,i)
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! = three_e_4_idx_exch13_bi_ort_n4 (j,m,k,i)
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! three_e_4_idx_cycle_1_bi_ort_n4(m,j,k,i) = < m j k | -L | j i m > ::: notice that i is the RIGHT MO and k is the LEFT MO
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! three_e_4_idx_cycle_1_bi_ort_n4(m,j,k,i) = < m j k | -L | j i m > ::: notice that i is the RIGHT MO and k is the LEFT MO
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! three_e_4_idx_cycle_2_bi_ort(m,j,k,i) = < m j k | -L | i m j > ::: notice that i is the RIGHT MO and k is the LEFT MO
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! three_e_4_idx_cycle_2_bi_ort_n4(m,j,k,i) = < m j k | -L | i m j > ::: notice that i is the RIGHT MO and k is the LEFT MO
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! = three_e_4_idx_cycle_1_bi_ort_n4(j,m,k,i)
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! = three_e_4_idx_cycle_1_bi_ort_n4(j,m,k,i)
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!
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!
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! notice the -1 sign: in this way three_e_4_idx_direct_bi_ort_n4 can be directly used to compute Slater rules with a + sign
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! notice the -1 sign: in this way three_e_4_idx_direct_bi_ort_n4 can be directly used to compute Slater rules with a + sign
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@ -77,6 +77,7 @@
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!$OMP END DO
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!$OMP END DO
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!$OMP END PARALLEL
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!$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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call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
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, tmp1(1,1,1,1), 3*n_points_final_grid, tmp2(1,1,1,1), 3*n_points_final_grid &
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, tmp1(1,1,1,1), 3*n_points_final_grid, tmp2(1,1,1,1), 3*n_points_final_grid &
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, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
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, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
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@ -97,7 +98,6 @@
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, tmp3(1,1,1,1), 3*n_points_final_grid, tmp1(1,1,1,1), 3*n_points_final_grid &
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, tmp3(1,1,1,1), 3*n_points_final_grid, tmp1(1,1,1,1), 3*n_points_final_grid &
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, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
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, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
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deallocate(tmp1)
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!$OMP PARALLEL DO PRIVATE(i,j,k,m)
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!$OMP PARALLEL DO PRIVATE(i,j,k,m)
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do i = 1, mo_num
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do i = 1, mo_num
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@ -133,10 +133,12 @@
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!$OMP END DO
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!$OMP END DO
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!$OMP END PARALLEL
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!$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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call dgemm( 'T', 'N', mo_num*mo_num, mo_num*mo_num, 3*n_points_final_grid, 1.d0 &
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, tmp1(1,1,1,1), 3*n_points_final_grid, tmp2(1,1,1,1), 3*n_points_final_grid &
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, tmp1(1,1,1,1), 3*n_points_final_grid, tmp2(1,1,1,1), 3*n_points_final_grid &
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, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
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, 0.d0, tmp_4d(1,1,1,1), mo_num*mo_num)
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deallocate(tmp2)
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deallocate(tmp2)
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!$OMP PARALLEL DO PRIVATE(i,j,k,m)
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!$OMP PARALLEL DO PRIVATE(i,j,k,m)
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@ -202,7 +204,7 @@
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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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do m = 1, mo_num
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do m = 1, mo_num
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three_e_4_idx_direct_bi_ort_n4(m,j,k,i) = three_e_4_idx_direct_bi_ort(m,j,k,i) - tmp_4d(m,j,k,i) - tmp_4d(j,m,k,i)
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three_e_4_idx_direct_bi_ort_n4(m,j,k,i) = three_e_4_idx_direct_bi_ort_n4(m,j,k,i) - tmp_4d(m,j,k,i) - tmp_4d(j,m,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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enddo
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enddo
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@ -295,8 +297,8 @@
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!$OMP END PARALLEL
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!$OMP END PARALLEL
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call dgemm( 'T', 'N', mo_num*mo_num, mo_num, n_points_final_grid, 1.d0 &
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call dgemm( 'T', 'N', mo_num*mo_num, mo_num, n_points_final_grid, 1.d0 &
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, tmp4, n_points_final_grid, mos_r_in_r_array_transp, n_points_final_grid &
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, tmp4(1,1,1), n_points_final_grid, mos_r_in_r_array_transp(1,1), n_points_final_grid &
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, 0.d0, tmp_3d, mo_num*mo_num)
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, 0.d0, tmp_3d(1,1,1), mo_num*mo_num)
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!$OMP PARALLEL DO PRIVATE(i,j,k)
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!$OMP PARALLEL DO PRIVATE(i,j,k)
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do i = 1, mo_num
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do i = 1, mo_num
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@ -340,7 +342,7 @@
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!$OMP END PARALLEL
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!$OMP END PARALLEL
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call dgemm( 'T', 'N', mo_num*mo_num, mo_num, n_points_final_grid, -1.d0 &
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call dgemm( 'T', 'N', mo_num*mo_num, mo_num, n_points_final_grid, -1.d0 &
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, tmp4, n_points_final_grid, mos_l_in_r_array_transp, n_points_final_grid &
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, tmp4(1,1,1), n_points_final_grid, mos_l_in_r_array_transp(1,1), n_points_final_grid &
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, 1.d0, three_e_4_idx_cycle_1_bi_ort_n4(1,1,1,i), mo_num*mo_num)
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, 1.d0, three_e_4_idx_cycle_1_bi_ort_n4(1,1,1,i), mo_num*mo_num)
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enddo
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enddo
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@ -353,8 +355,8 @@
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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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! do m = 1, mo_num
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! do m = 1, mo_num
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! three_e_4_idx_exch12_bi_ort (m,j,k,i) = three_e_4_idx_exch13_bi_ort_n4 (j,m,k,i)
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! three_e_4_idx_exch12_bi_ort_n4 (m,j,k,i) = three_e_4_idx_exch13_bi_ort_n4 (j,m,k,i)
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! three_e_4_idx_cycle_2_bi_ort(m,j,k,i) = three_e_4_idx_cycle_1_bi_ort_n4(j,m,k,i)
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! three_e_4_idx_cycle_2_bi_ort_n4(m,j,k,i) = three_e_4_idx_cycle_1_bi_ort_n4(j,m,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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! enddo
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! enddo
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