use bitmasks BEGIN_SHELL [ /usr/bin/env python ] from generate_h_apply import * s = H_apply("FCI") s.set_selection_pt2("epstein_nesbet_2x2") print s s = H_apply("FCI_PT2") s.set_perturbation("epstein_nesbet_2x2") print s if False: s = H_apply("FCI_mono") s.set_selection_pt2("epstein_nesbet_2x2") s.unset_double_excitations() print s s = H_apply("select_mono_delta_rho") s.unset_double_excitations() s.set_selection_pt2("delta_rho_one_point") print s s = H_apply("pt2_mono_delta_rho") s.unset_double_excitations() s.set_perturbation("delta_rho_one_point") print s s = H_apply("select_mono_di_delta_rho") s.set_selection_pt2("delta_rho_one_point") print s s = H_apply("pt2_mono_di_delta_rho") s.set_perturbation("delta_rho_one_point") print s END_SHELL