def get_orb_struc(qtemplate, spin): ExtractOrbitalStructure.insert_SKIP_SCFMAN(qtemplate) input_scf_skip = qtemplate.strip()[:-3] + "_skip.in" output_scf_skip = run_qchem(input_scf_skip) num_alpha_occ = ExtractOrbitalStructure.get_num_alpha_orbs(output_scf_skip) num_beta_occ = 0 if spin == 1: num_beta_occ = ExtractOrbitalStructure.get_num_beta_orbs(output_scf_skip) total_orbs = ExtractOrbitalStructure.get_total_orbs(output_scf_skip, spin) return num_alpha_occ, num_beta_occ, total_orbs