def _test_AlCu_mc_grand_TO(self):
"""
グランドカノニカルの計算テスト TO 近似
"""
fcc = FCCXtal.from_pickle_ecis(
os.path.join(self.PATH, "cluster_AlCu_TO.pickle"),
arrange='random', conc=0.6, size=30)
# fcc.from_pickle_cell(os.path.join(self.PATH, 'AlCu.pickle'))
mc = MonteCarlo(fcc, T=1000)
mc.loop_fcc_grand(100)
fcc.make_poscar(os.path.join(self.PATH, 'POSCAR'))
fcc.save_cell(os.path.join(self.PATH, 'AlCu'))
def _test_AlCu_mc_grand(self):
"""
グランドカノニカルの計算テスト
"""
fcc = FCCXtal.from_pickle_ecis(
os.path.join(self.PATH, "cluster_AlCu_09.pickle"),
arrange='random', conc=0.05, size=10)
# fcc.from_pickle_cell(os.path.join(self.PATH, 'AlCu.pickle'))
# eci_point = - 454.351346
# -3250 @ 1500
# -3800 @ 8000 0.92
# -4000 @ 10000 0.92
# -4700 @ 13500
fcc.eci_point = 89.45
mc = MonteCarlo(fcc, T=0)
mc.loop_fcc_grand(20)
fcc.make_poscar(os.path.join(self.PATH, 'POSCAR'))
fcc.save_cell(os.path.join(self.PATH, 'AlCu'))
