use bitmasks BEGIN_SHELL [ /usr/bin/env python ] from generate_h_apply import * s = H_apply("mrcc") s.data["parameters"] = ", delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref" s.data["declarations"] += """ integer, intent(in) :: Nstates, Ndet_ref, Ndet_non_ref double precision, intent(in) :: delta_ij_(Nstates, Ndet_non_ref, Ndet_ref) double precision, intent(in) :: delta_ii_(Nstates, Ndet_ref) """ s.data["keys_work"] = "call mrcc_dress(delta_ij_,delta_ii_,Nstates,Ndet_non_ref,Ndet_ref,i_generator,key_idx,keys_out,N_int,iproc,key_mask)" s.data["params_post"] += ", delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref" s.data["params_main"] += "delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref" s.data["decls_main"] += """ integer, intent(in) :: Ndet_ref, Ndet_non_ref, Nstates double precision, intent(in) :: delta_ij_(Nstates,Ndet_non_ref,Ndet_ref) double precision, intent(in) :: delta_ii_(Nstates,Ndet_ref) """ s.data["finalization"] = "" s.data["copy_buffer"] = "" s.data["generate_psi_guess"] = "" s.data["size_max"] = "3072" print s s = H_apply("mrcc_PT2") s.energy = "ci_electronic_energy_dressed" s.set_perturbation("epstein_nesbet_2x2") s.unset_openmp() print s s = H_apply("mrcepa_PT2") s.energy = "psi_energy" s.set_perturbation("epstein_nesbet_2x2") s.unset_openmp() print s END_SHELL