def try_class(): wa = Dodecahedron(folder="dodecahedron") classi = Classification(wa).group_by_aadd_and_aad(nozeros=False) hr = HandleResults(0, 30026, wa) smdip = hr.get_small_dipole_moment_estimates() #print smdip print classi[6].keys() count = 0 for i in classi[6][6]: if i in smdip: energy = hr.read_energy(i) count += 1 if energy != None: print "Geometry %i has 0 add and a small dipole moment (Energy %f eV)" % (i, energy) else: print "Geometry %i has 0 add and a small dipole moment" % i print "Count: %i vs %i" % (count, len(classi[6][6]))
def calculate_small_dm(): wa = Dodecahedron(folder="dodecahedron") hr = HandleResults(0, 30026, wa) numbers = hr.get_small_dipole_moment_estimates(limit=0.7) from run_energy_2 import EnergyCalculations EnergyCalculations(folder="dodecahedron", number_of_results=30026, calculated_numbers=numbers).run()