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complex hf framework done, but still has bug somewhere
This commit is contained in:
Kevin Gasperich
parent
af74694cab
commit
0b0a7520af
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@ -11,27 +11,31 @@
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integer :: i,j,k,l,k1,r,s
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integer :: i0,j0,k0,l0
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integer*8 :: p,q
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double precision :: integral, c0, c1, c2
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double precision :: integral, c0
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double precision :: ao_two_e_integral, local_threshold
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double precision, allocatable :: ao_two_e_integral_alpha_tmp(:,:)
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double precision, allocatable :: ao_two_e_integral_beta_tmp(:,:)
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ao_two_e_integral_alpha = 0.d0
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ao_two_e_integral_beta = 0.d0
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ao_two_e_integral_alpha_complex = (0.d0,0.d0)
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ao_two_e_integral_beta_complex = (0.d0,0.d0)
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PROVIDE ao_two_e_integrals_in_map
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integer(omp_lock_kind) :: lck(ao_num)
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integer(map_size_kind) :: i8
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integer :: ii(8), jj(8), kk(8), ll(8), k2
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integer :: ii(4), jj(4), kk(4), ll(4), k2
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integer(cache_map_size_kind) :: n_elements_max, n_elements
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integer(key_kind), allocatable :: keys(:)
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double precision, allocatable :: values(:)
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complex*16, parameter :: i_sign(4) = (/(0.d0,1.d0),(0.d0,1.d0),(0.d0,-1.d0),(0.d0,-1.d0)/)
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integer(key_kind) :: key1
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max, &
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!$OMP n_elements,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)&
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!$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,&
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!$OMP ao_integrals_map, ao_two_e_integral_alpha, ao_two_e_integral_beta)
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!$OMP n_elements,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp, &
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!$OMP c0,key1)&
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!$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha_complex, &
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!$OMP SCF_density_matrix_ao_beta_complex,i_sign, &
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!$OMP ao_integrals_map, ao_two_e_integral_alpha_complex, ao_two_e_integral_beta_complex)
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call get_cache_map_n_elements_max(ao_integrals_map,n_elements_max)
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allocate(keys(n_elements_max), values(n_elements_max))
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@ -45,29 +49,127 @@
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n_elements = n_elements_max
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call get_cache_map(ao_integrals_map,i8,keys,values,n_elements)
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do k1=1,n_elements
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call two_e_integrals_index_reverse(kk,ii,ll,jj,keys(k1))
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do k2=1,8
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if (kk(k2)==0) then
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cycle
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endif
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i = ii(k2)
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j = jj(k2)
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k = kk(k2)
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l = ll(k2)
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integral = (SCF_density_matrix_ao_alpha(k,l)+SCF_density_matrix_ao_beta(k,l)) * values(k1)
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ao_two_e_integral_alpha_tmp(i,j) += integral
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ao_two_e_integral_beta_tmp (i,j) += integral
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integral = values(k1)
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ao_two_e_integral_alpha_tmp(l,j) -= SCF_density_matrix_ao_alpha(k,i) * integral
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ao_two_e_integral_beta_tmp (l,j) -= SCF_density_matrix_ao_beta (k,i) * integral
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enddo
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key1 = shiftr(keys(k1)+1,1)
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call two_e_integrals_index_reverse_complex_1(ii,jj,kk,ll,key1)
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if (shiftl(key1,1)==keys(k1)) then !imaginary part
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do k2=1,4
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if (ii(k2)==0) then
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cycle
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endif
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i = ii(k2)
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j = jj(k2)
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k = kk(k2)
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l = ll(k2)
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integral = i_sign(k2)*values(k1)
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c0 = (scf_density_matrix_ao_alpha_complex(l,j)+scf_density_matrix_ao_beta_complex(l,j)) * integral
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ao_two_e_integral_alpha_tmp(i,k) += c0
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ao_two_e_integral_beta_tmp (i,k) += c0
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ao_two_e_integral_alpha_tmp(i,l) -= SCF_density_matrix_ao_alpha_complex(k,j) * integral
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ao_two_e_integral_beta_tmp (i,l) -= scf_density_matrix_ao_beta_complex (k,j) * integral
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enddo
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else
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do k2=1,4
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if (ii(k2)==0) then
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cycle
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endif
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i = ii(k2)
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j = jj(k2)
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k = kk(k2)
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l = ll(k2)
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integral = values(k1)
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c0 = (scf_density_matrix_ao_alpha_complex(l,j)+scf_density_matrix_ao_beta_complex(l,j)) * integral
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ao_two_e_integral_alpha_tmp(i,k) += c0
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ao_two_e_integral_beta_tmp (i,k) += c0
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ao_two_e_integral_alpha_tmp(i,l) -= SCF_density_matrix_ao_alpha_complex(k,j) * integral
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ao_two_e_integral_beta_tmp (i,l) -= scf_density_matrix_ao_beta_complex (k,j) * integral
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enddo
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endif
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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ao_two_e_integral_alpha += ao_two_e_integral_alpha_tmp
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ao_two_e_integral_beta += ao_two_e_integral_beta_tmp
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ao_two_e_integral_alpha_complex += ao_two_e_integral_alpha_tmp
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ao_two_e_integral_beta_complex += ao_two_e_integral_beta_tmp
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!$OMP END CRITICAL
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deallocate(keys,values,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)
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!$OMP END PARALLEL
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,n_elements_max, &
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!$OMP n_elements,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp, &
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!$OMP c0,key1)&
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!$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha_complex, &
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!$OMP SCF_density_matrix_ao_beta_complex,i_sign, &
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!$OMP ao_integrals_map_2, ao_two_e_integral_alpha_complex, ao_two_e_integral_beta_complex)
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call get_cache_map_n_elements_max(ao_integrals_map_2,n_elements_max)
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allocate(keys(n_elements_max), values(n_elements_max))
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allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
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ao_two_e_integral_beta_tmp(ao_num,ao_num))
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ao_two_e_integral_alpha_tmp = 0.d0
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ao_two_e_integral_beta_tmp = 0.d0
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!$OMP DO SCHEDULE(static,1)
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do i8=0_8,ao_integrals_map_2%map_size
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n_elements = n_elements_max
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call get_cache_map(ao_integrals_map_2,i8,keys,values,n_elements)
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do k1=1,n_elements
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key1 = shiftr(keys(k1)+1,1)
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call two_e_integrals_index_reverse_complex_2(ii,jj,kk,ll,key1)
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if (shiftl(key1,1)==keys(k1)) then !imaginary part
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do k2=1,4
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if (ii(k2)==0) then
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cycle
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endif
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i = ii(k2)
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j = jj(k2)
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k = kk(k2)
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l = ll(k2)
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integral = i_sign(k2)*values(k1)
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c0 = (scf_density_matrix_ao_alpha_complex(l,j)+scf_density_matrix_ao_beta_complex(l,j)) * integral
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ao_two_e_integral_alpha_tmp(i,k) += c0
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ao_two_e_integral_beta_tmp (i,k) += c0
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ao_two_e_integral_alpha_tmp(i,l) -= SCF_density_matrix_ao_alpha_complex(k,j) * integral
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ao_two_e_integral_beta_tmp (i,l) -= scf_density_matrix_ao_beta_complex (k,j) * integral
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enddo
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else
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do k2=1,4
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if (ii(k2)==0) then
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cycle
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endif
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i = ii(k2)
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j = jj(k2)
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k = kk(k2)
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l = ll(k2)
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integral = values(k1)
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c0 = (scf_density_matrix_ao_alpha_complex(l,j)+scf_density_matrix_ao_beta_complex(l,j)) * integral
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ao_two_e_integral_alpha_tmp(i,k) += c0
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ao_two_e_integral_beta_tmp (i,k) += c0
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ao_two_e_integral_alpha_tmp(i,l) -= SCF_density_matrix_ao_alpha_complex(k,j) * integral
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ao_two_e_integral_beta_tmp (i,l) -= scf_density_matrix_ao_beta_complex (k,j) * integral
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enddo
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endif
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP CRITICAL
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ao_two_e_integral_alpha_complex += ao_two_e_integral_alpha_tmp
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ao_two_e_integral_beta_complex += ao_two_e_integral_beta_tmp
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!$OMP END CRITICAL
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deallocate(keys,values,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)
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!$OMP END PARALLEL
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