mirror of https://gitlab.com/scemama/qmcchem.git
191 lines
8.6 KiB
Fortran
191 lines
8.6 KiB
Fortran
BEGIN_SHELL [ /usr/bin/env python2 ]
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data = [ \
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("electrons_elec_coord_pool_size" , "integer" , "" ),
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("electrons_elec_coord_pool" , "real" , "(elec_num+1,3,elec_coord_pool_size)" ),
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("nuclei_nucl_num" , "integer" , "" ),
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("nuclei_nucl_charge" , "real" , "(nucl_num)" ),
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("nuclei_nucl_coord" , "real" , "(nucl_num,3)" ),
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("mo_basis_mo_coef" , "real" , "(ao_num,mo_tot_num)" ),
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("electrons_elec_fitcusp_radius" , "real" , "" ),
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("electrons_elec_alpha_num" , "integer" , "" ),
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("electrons_elec_beta_num" , "integer" , "" ),
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("electrons_elec_walk_num" , "integer" , "" ),
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("electrons_elec_walk_num_tot" , "integer" , "" ),
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("ao_basis_ao_num" , "integer" , "" ),
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("ao_basis_ao_prim_num" , "integer" , "(ao_num)" ),
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("ao_basis_ao_nucl" , "integer" , "(ao_num)" ),
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("ao_basis_ao_power" , "integer" , "(ao_num,3)" ),
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("ao_basis_ao_expo" , "real" , "(ao_num,ao_prim_num_max)" ),
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("ao_basis_ao_coef" , "real" , "(ao_num,ao_prim_num_max)" ),
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("jastrow_mu_erf" , "real" , "" ),
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("jastrow_jast_a_up_up" , "real" , "" ),
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("jastrow_jast_a_up_dn" , "real" , "" ),
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("jastrow_jast_b_up_up" , "real" , "" ),
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("jastrow_jast_b_up_dn" , "real" , "" ),
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("jastrow_jast_pen" , "real" , "(nucl_num)" ),
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("jastrow_jast_eeN_e_a" , "real" , "" ),
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("jastrow_jast_eeN_e_b" , "real" , "" ),
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("jastrow_jast_eeN_N" , "real" , "(nucl_num)" ),
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("jastrow_jast_core_a1" , "real" , "(nucl_num)" ),
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("jastrow_jast_core_a2" , "real" , "(nucl_num)" ),
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("jastrow_jast_core_b1" , "real" , "(nucl_num)" ),
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("jastrow_jast_core_b2" , "real" , "(nucl_num)" ),
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("jastrow_jast_type" , "character*(32)", "" ),
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("simulation_stop_time" , "integer" , "" ),
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("simulation_equilibration" , "logical" , "" ),
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("simulation_block_time" , "integer" , "" ),
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("simulation_time_step" , "real" , "" ),
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("simulation_srmc_projection_time" , "real" , "" ),
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("simulation_method" , "character*(32)", "" ),
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("simulation_nucl_fitcusp_factor" , "real" , "" ),
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("simulation_save_data" , "logical" , "" ),
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("simulation_print_level" , "integer" , "" ),
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("simulation_sampling" , "character*(32)", "" ),
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("simulation_ci_threshold" , "double precision" , "" ),
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("simulation_http_server" , "character*(128)", "" ),
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("simulation_md5_key" , "character*(32)" , "" ),
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("simulation_e_ref" , "double precision" , "" ),
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("simulation_e_trial" , "double precision" , "" ),
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("simulation_do_run" , "logical " , "" ),
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("pseudo_do_pseudo" , "logical " , "" ),
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("spindeterminants_n_svd_coefs" , "integer", ""),
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("spindeterminants_n_svd_selected" , "integer", ""),
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("spindeterminants_n_svd_toselect" , "integer", ""),
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("spindeterminants_psi_svd_alpha", "double precision", "(det_alpha_num,n_svd_coefs_full,n_states)"),
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("spindeterminants_psi_svd_beta" , "double precision", "(det_beta_num,n_svd_coefs_full,n_states)"),
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("spindeterminants_psi_svd_coefs", "double precision", "(n_svd_coefs_full,n_states)"),
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]
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data_no_set = [\
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("mo_basis_mo_num" , "integer" , ""),
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("pseudo_ao_pseudo_grid" , "double precision" , "(ao_num,pseudo_lmax+pseudo_lmax+1,pseudo_lmax-0+1,nucl_num,pseudo_grid_size)"),
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("pseudo_mo_pseudo_grid" , "double precision" , "(ao_num,pseudo_lmax+pseudo_lmax+1,pseudo_lmax-0+1,nucl_num,pseudo_grid_size)"),
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("pseudo_pseudo_dz_k" , "double precision" , "(nucl_num,pseudo_klocmax)"),
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("pseudo_pseudo_dz_kl" , "double precision" , "(nucl_num,pseudo_kmax,pseudo_lmax+1)"),
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("pseudo_pseudo_grid_rmax" , "double precision" , ""),
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("pseudo_pseudo_grid_size" , "integer" , ""),
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("pseudo_pseudo_klocmax" , "integer" , ""),
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("pseudo_pseudo_kmax" , "integer" , ""),
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("pseudo_pseudo_lmax" , "integer" , ""),
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("pseudo_pseudo_n_k" , "integer" , "(nucl_num,pseudo_klocmax)"),
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("pseudo_pseudo_n_kl" , "integer" , "(nucl_num,pseudo_kmax,pseudo_lmax+1)"),
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("pseudo_pseudo_v_k" , "double precision" , "(nucl_num,pseudo_klocmax)"),
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("pseudo_pseudo_v_kl" , "double precision" , "(nucl_num,pseudo_kmax,pseudo_lmax+1)"),
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("spindeterminants_n_det_alpha" , "integer" , ""),
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("spindeterminants_n_det_beta" , "integer" , ""),
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("spindeterminants_n_det" , "integer" , ""),
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("spindeterminants_n_int" , "integer" , ""),
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("spindeterminants_bit_kind" , "integer" , ""),
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("spindeterminants_n_states" , "integer" , ""),
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("spindeterminants_psi_det_alpha" , "integer*8" , "(N_int*bit_kind/8,det_alpha_num)"),
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("spindeterminants_psi_det_beta" , "integer*8" , "(N_int*bit_kind/8,det_beta_num)"),
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("spindeterminants_psi_coef_matrix_rows" , "integer" , "(det_num_input)"),
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("spindeterminants_psi_coef_matrix_columns" , "integer" , "(det_num_input)"),
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("spindeterminants_psi_coef_matrix_values" , "double precision" , "(det_num_input,N_states)"),
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("jastrow_jast_1b_type" , "integer" , "" ),
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("jastrow_jast_1btanh_pen" , "real" , "(nucl_num)" ),
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("jastrow_jast_1berf_pen" , "real" , "(nucl_num)" ),
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("jastrow_jast_1bgauss_pen" , "real" , "(nucl_num)" ),
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]
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def do_subst(t0,d):
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t = t0
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t = t.replace("$X",d[0])
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t = t.replace("$T",d[1])
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t = t.replace("$D",d[2])
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if d[1].startswith("character"):
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size = d[1].split("*")[1][1:-1]
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u = "character"
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elif d[1].startswith("double precision"):
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u = d[1].replace(" ","_")
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size = "1"
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elif "*" in d[1]:
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size = "1"
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u = d[1].replace("*","")
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else:
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size = "1"
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u = d[1]
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t = t.replace("$U",u)
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if d[2] == "":
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t = t.replace("$S",size)
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else:
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if size == "1":
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t = t.replace("$S","size(res)")
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else:
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t = t.replace("$S","%s*size(res)"%(size))
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provide = ""
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tmp = d[2].replace('(','').replace(')','')
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for i in "+-*/":
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tmp = tmp.replace(i,',')
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for i in tmp.split(','):
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if ":" in i:
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i = i.split(':')[1]
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try:
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eval(i+"+1")
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except NameError:
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provide += " PROVIDE "+i+"\n"
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t = t.replace("$P",provide)
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print t
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t0 = """
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subroutine get_$X(res)
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implicit none
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BEGIN_DOC
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! Calls EZFIO subroutine to get $X
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END_DOC
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$T :: res$D
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integer :: ierr, i
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logical :: exists
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PROVIDE ezfio_filename
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$P
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if (.not.is_worker) then
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call ezfio_has_$X(exists)
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if (exists) then
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call ezfio_get_$X(res)
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call ezfio_free_$X
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else
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call ezfio_set_$X(res)
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endif
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else
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call zmq_ezfio_has('$X',exists)
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if (exists) then
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call zmq_ezfio_get_$U('$X',res,$S)
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endif
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endif
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end
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"""
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t1 = """
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subroutine get_$X(res)
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implicit none
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BEGIN_DOC
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! Calls EZFIO subroutine to get $X
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END_DOC
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$T :: res$D
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integer :: ierr
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PROVIDE ezfio_filename
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$P
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if (.not.is_worker) then
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call ezfio_get_$X(res)
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call ezfio_free_$X
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else
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call zmq_ezfio_get_$U('$X',res,$S)
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endif
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end
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"""
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for i,d in enumerate(data):
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do_subst(t0,d)
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for i,d in enumerate(data_no_set):
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i += len(data)
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do_subst(t1,d)
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END_SHELL
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