str_ = "FOR L= {0} COEFF N ZETA" print str_.format(int(len(l_str) - i - 1)) for ii, ll in enumerate(l): print " ", ii + 1, ll str_ = "THE ECP RUN REMOVES {0} CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS." print str_.format( sum([int(d_z[a]) - int(l_charge[i]) for i, a in enumerate(l_label)])) print "END_PSEUDO" # _ # | \ _ _|_ # |_/ (/_ |_ # psi_coef = ezfio.get_determinants_psi_coef() psi_det = ezfio.get_determinants_psi_det() bit_kind = ezfio.get_determinants_bit_kind() nexcitedstate = ezfio.get_determinants_n_states() print "" print "BEGIN_DET" print "" print "mo_num", mo_num print "det_num", n_det print "" if "QP_STATE" in os.environ: state = int(os.environ["QP_STATE"]) - 1 else:
for i, l in enumerate(l_str): str_ = "FOR L= {0} COEFF N ZETA" print str_.format(int(len(l_str) - i - 1)) for ii, ll in enumerate(l): print " ", ii + 1, ll str_ = "THE ECP RUN REMOVES {0} CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS." print str_.format(sum([int(d_z[a])-int(l_charge[i]) for i,a in enumerate(l_label)])) print "END_PSEUDO" # _ # | \ _ _|_ # |_/ (/_ |_ # psi_coef = ezfio.get_determinants_psi_coef() psi_det = ezfio.get_determinants_psi_det() bit_kind = ezfio.get_determinants_bit_kind() print "" print "BEGIN_DET" print "" print "mo_num", mo_num print "det_num", n_det print "" if "QP_STATE" in os.environ: state = int(os.environ["QP_STATE"])-1 else: state = 0