def analysis(): fname = "work/analysis/save.pickle" with open(fname, 'rb') as rbfile: conditions = pickle.load(rbfile) # path = "/Users/enoki/Researches/Analysis/Codes/01_testRun/montecarlo/AlCu/voldep/4.0" # system = FCCXtal.from_pickle_ecis(os.path.join(path, 'cluster.pickle'), # arrange='random', conc=0.5, size=2) system = FCCXtal(size=2) print(conditions['maximum_state'][0]) system.cell = conditions['maximum_state'][1] system.make_poscar('work/analysis/POSCAR_max') print(conditions['minimum_state'][0]) system.cell = conditions['minimum_state'][1] # system.load_poscar('work/analysis/POSCAR_min2', 1, 0) # system.load_poscar('work/analysis/POSCAR_min2', 0, 1) # print(system.get_energy()) # mc = MonteCarlo(system, 0) # mc.loop_fcc_micro_single(50000) # print(system.get_energy()) system.make_poscar('work/analysis/POSCAR_min') return system.cell = conditions['current_state'] print(system.get_energy()) print(system.get_conc()) system.adjast_conc_fine(0.5) print(system.get_energy()) print(system.get_conc()) system.cell[:, :, :, :] = 0 system.cell[:, :, 0, :] = 1 system.cell[:, :, 1, :] = 1 print(system.get_conc()) print(system.get_energy()) path = "/Users/enoki/Researches/Analysis/Codes/01_testRun/montecarlo/AlCu/voldep/4.0" system = FCCXtal.from_pickle_ecis(os.path.join(path, 'cluster.pickle'), arrange='random', conc=0.5, size=2) system.cell[:, :, :, :] = 0 system.cell[:, :, 0, :] = 1 print(system.get_conc()) print(system.get_energy()) system.cell[:, :, :, :] = 0 system.cell[0, 0, 0, :] = 1 system.cell[1, 1, 0, :] = 1 print(system.get_conc()) print(system.get_energy()) system.make_poscar('work/analysis/POSCAR_top_state')