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complex determinants
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@ -133,4 +133,138 @@ BEGIN_PROVIDER [double precision, fock_wee_closed_shell, (mo_num, mo_num) ]
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END_PROVIDER
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END_PROVIDER
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subroutine single_excitation_wee_complex(det_1,det_2,h,p,spin,phase,hij)
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use bitmasks
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implicit none
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integer,intent(in) :: h,p,spin
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double precision, intent(in) :: phase
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integer(bit_kind), intent(in) :: det_1(N_int,2), det_2(N_int,2)
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complex*16, intent(out) :: hij
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integer(bit_kind) :: differences(N_int,2)
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integer(bit_kind) :: hole(N_int,2)
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integer(bit_kind) :: partcl(N_int,2)
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integer :: occ_hole(N_int*bit_kind_size,2)
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integer :: occ_partcl(N_int*bit_kind_size,2)
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integer :: n_occ_ab_hole(2),n_occ_ab_partcl(2)
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integer :: i0,i
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do i = 1, N_int
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differences(i,1) = xor(det_1(i,1),ref_closed_shell_bitmask(i,1))
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differences(i,2) = xor(det_1(i,2),ref_closed_shell_bitmask(i,2))
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hole(i,1) = iand(differences(i,1),ref_closed_shell_bitmask(i,1))
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hole(i,2) = iand(differences(i,2),ref_closed_shell_bitmask(i,2))
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partcl(i,1) = iand(differences(i,1),det_1(i,1))
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partcl(i,2) = iand(differences(i,2),det_1(i,2))
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enddo
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call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, N_int)
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call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, N_int)
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hij = fock_wee_closed_shell_complex(h,p)
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! holes :: direct terms
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do i0 = 1, n_occ_ab_hole(1)
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i = occ_hole(i0,1)
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hij -= big_array_coulomb_integrals_complex(i,h,p) ! get_mo_two_e_integral_schwartz(h,i,p,i,mo_integrals_map)
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enddo
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do i0 = 1, n_occ_ab_hole(2)
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i = occ_hole(i0,2)
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hij -= big_array_coulomb_integrals_complex(i,h,p) !get_mo_two_e_integral_schwartz(h,i,p,i,mo_integrals_map)
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enddo
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! holes :: exchange terms
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do i0 = 1, n_occ_ab_hole(spin)
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i = occ_hole(i0,spin)
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hij += big_array_exchange_integrals_complex(i,h,p) ! get_mo_two_e_integral_schwartz(h,i,i,p,mo_integrals_map)
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enddo
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! particles :: direct terms
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do i0 = 1, n_occ_ab_partcl(1)
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i = occ_partcl(i0,1)
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hij += big_array_coulomb_integrals_complex(i,h,p)!get_mo_two_e_integral_schwartz(h,i,p,i,mo_integrals_map)
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enddo
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do i0 = 1, n_occ_ab_partcl(2)
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i = occ_partcl(i0,2)
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hij += big_array_coulomb_integrals_complex(i,h,p) !get_mo_two_e_integral_schwartz(h,i,p,i,mo_integrals_map)
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enddo
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! particles :: exchange terms
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do i0 = 1, n_occ_ab_partcl(spin)
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i = occ_partcl(i0,spin)
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hij -= big_array_exchange_integrals_complex(i,h,p)!get_mo_two_e_integral_schwartz(h,i,i,p,mo_integrals_map)
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enddo
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hij = hij * phase
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end
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BEGIN_PROVIDER [complex*16, fock_wee_closed_shell_complex, (mo_num, mo_num) ]
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implicit none
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integer :: i0,j0,i,j,k0,k
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integer :: n_occ_ab(2)
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integer :: occ(N_int*bit_kind_size,2)
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integer :: n_occ_ab_virt(2)
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integer :: occ_virt(N_int*bit_kind_size,2)
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integer(bit_kind) :: key_test(N_int)
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integer(bit_kind) :: key_virt(N_int,2)
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complex*16 :: accu
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call bitstring_to_list_ab(ref_closed_shell_bitmask, occ, n_occ_ab, N_int)
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do i = 1, N_int
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key_virt(i,1) = full_ijkl_bitmask(i)
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key_virt(i,2) = full_ijkl_bitmask(i)
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key_virt(i,1) = xor(key_virt(i,1),ref_closed_shell_bitmask(i,1))
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key_virt(i,2) = xor(key_virt(i,2),ref_closed_shell_bitmask(i,2))
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enddo
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complex*16 :: array_coulomb(mo_num),array_exchange(mo_num)
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call bitstring_to_list_ab(key_virt, occ_virt, n_occ_ab_virt, N_int)
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! docc ---> virt single excitations
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do i0 = 1, n_occ_ab(1)
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i=occ(i0,1)
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do j0 = 1, n_occ_ab_virt(1)
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j = occ_virt(j0,1)
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call get_mo_two_e_integrals_coulomb_ii_complex(i,j,mo_num,array_coulomb,mo_integrals_map,mo_integrals_map_2)
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call get_mo_two_e_integrals_exch_ii_complex(i,j,mo_num,array_exchange,mo_integrals_map,mo_integrals_map_2)
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accu = (0.d0,0.d0)
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do k0 = 1, n_occ_ab(1)
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k = occ(k0,1)
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accu += 2.d0 * array_coulomb(k) - array_exchange(k)
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enddo
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fock_wee_closed_shell_complex(i,j) = accu
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fock_wee_closed_shell_complex(j,i) = dconjg(accu)
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enddo
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enddo
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! virt ---> virt single excitations
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do i0 = 1, n_occ_ab_virt(1)
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i=occ_virt(i0,1)
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do j0 = 1, n_occ_ab_virt(1)
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j = occ_virt(j0,1)
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call get_mo_two_e_integrals_coulomb_ii_complex(i,j,mo_num,array_coulomb,mo_integrals_map,mo_integrals_map_2)
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call get_mo_two_e_integrals_exch_ii_complex(i,j,mo_num,array_exchange,mo_integrals_map,mo_integrals_map_2)
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accu = (0.d0,0.d0)
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do k0 = 1, n_occ_ab(1)
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k = occ(k0,1)
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accu += 2.d0 * array_coulomb(k) - array_exchange(k)
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enddo
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fock_wee_closed_shell_complex(i,j) = accu
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fock_wee_closed_shell_complex(j,i) = dconjg(accu)
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enddo
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enddo
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! docc ---> docc single excitations
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do i0 = 1, n_occ_ab(1)
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i=occ(i0,1)
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do j0 = 1, n_occ_ab(1)
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j = occ(j0,1)
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call get_mo_two_e_integrals_coulomb_ii_complex(i,j,mo_num,array_coulomb,mo_integrals_map,mo_integrals_map_2)
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call get_mo_two_e_integrals_exch_ii_complex(i,j,mo_num,array_exchange,mo_integrals_map,mo_integrals_map_2)
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accu = (0.d0,0.d0)
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do k0 = 1, n_occ_ab(1)
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k = occ(k0,1)
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accu += 2.d0 * array_coulomb(k) - array_exchange(k)
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enddo
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fock_wee_closed_shell_complex(i,j) = accu
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fock_wee_closed_shell_complex(j,i) = dconjg(accu)
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enddo
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enddo
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END_PROVIDER
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@ -24,7 +24,6 @@ determinants:
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need to modify ocaml for psi_coef_complex_qp_edit?
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need to modify ocaml for psi_coef_complex_qp_edit?
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save_wavefunction_specified? qp_edit save? (wrong for real?)
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save_wavefunction_specified? qp_edit save? (wrong for real?)
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(done) energy.irp.f
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(done) energy.irp.f
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needs diag_h_mat_elem function to be modified for complex
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(????) example.irp.f
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(????) example.irp.f
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(****) EZFIO.cfg
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(****) EZFIO.cfg
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(done) filter_connected.irp.f
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(done) filter_connected.irp.f
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@ -46,7 +45,7 @@ determinants:
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made copies of needed functions for complex
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made copies of needed functions for complex
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still need to do implementation
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still need to do implementation
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(done) single_excitations.irp.f
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(done) single_excitations.irp.f
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(****) single_excitation_two_e.irp.f
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(done?)single_excitation_two_e.irp.f
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(****) slater_rules.irp.f
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(****) slater_rules.irp.f
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made copies of needed functions for complex
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made copies of needed functions for complex
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still need to do implementation
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still need to do implementation
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@ -59,6 +58,7 @@ determinants:
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new provider for psi_bilinear_matrix_values_complex
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new provider for psi_bilinear_matrix_values_complex
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same for bilinear matrix transp (no conjugate)
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same for bilinear matrix transp (no conjugate)
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done except for specific functions that are commented with todo
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done except for specific functions that are commented with todo
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remaining functions aren't called anywhere, so don't worry about them for now
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(****) two_e_density_matrix.irp.pouet
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(****) two_e_density_matrix.irp.pouet
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(done) utils.irp.f
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(done) utils.irp.f
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(****) zmq.irp.f
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(****) zmq.irp.f
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