def _test_load_poscar(self):
"""POSCAR から cell を作成"""
path = os.path.join(self.PATH, "i-s/poscar")
# fcci = NaClXtal.from_pickle_ecis(os.path.join(path, "cluster.pickle"),
# arrange='random', size=10, conc=(0.01, 0.01))
# fcci.make_poscar(os.path.join(path, "POSCAR"), 1, 1)
fcci = NaClXtal.from_pickle_ecis(os.path.join(path, "cluster.pickle"),
arrange='FCC_d', size=10)
fcci.load_poscar(os.path.join(path, "POSCAR"), 1, 1)
fcci.make_poscar(os.path.join(path, "POSCAR_rep"), 1, 1)
fcci = NaClXtal.from_pickle_ecis(os.path.join(path, "cluster.pickle"),
arrange='FCC_d', size=20)
fcci.load_poscar(os.path.join(path, "POSCAR_4840"), 1, 1)
fcci.make_poscar(os.path.join(path, "POSCAR_rep2"), 0, 1, True)
def _test_order_Cr(self):
nacl = NaClXtal.from_pickle_ecis(
os.path.join(self.PATH, "cluster_int.pickle"),
arrange='FCC_u', size=2)
print('FCC Fe 57.3544')
print(nacl.get_energy() + 171.363194)
print()
nacl = NaClXtal.from_pickle_ecis(
os.path.join(self.PATH, "cluster_int.pickle"),
arrange='NaCl_uu', size=2)
print('NaCl FeC 531.492')
print(nacl.get_energy() + 171.363194)
print()
nacl = NaClXtal.from_pickle_ecis(
os.path.join(self.PATH, "cluster_int.pickle"),
arrange='NaCl_du', size=2)
print('NaCl CrC 115.585')
print(nacl.get_energy() + 171.363194)
print()
nacl = NaClXtal.from_pickle_ecis(
os.path.join(self.PATH, "cluster_int.pickle"),
arrange='FCC_d', size=2)
print('FCC Cr 171.363')
print(nacl.get_energy() + 171.363194)
print()
nacl = NaClXtal.from_pickle_ecis(
os.path.join(self.PATH, "cluster_int.pickle"),
arrange='FCC_u', size=10)
nacl.cell[0,0,0,0] = 0
single_Cr = nacl.get_energy()
nacl.cell[0,0,0,5] = 1
pair_CrC = nacl.get_energy()
nacl.cell[0,0,0,5] = 0
nacl.cell[5,5,5,5] = 1
solo_CrC = nacl.get_energy()
de = pair_CrC - solo_CrC
print(de * 10**3 * 4)
print()
def _test_clus_ene(self):
nacl = NaClXtal.from_pickle_ecis(
os.path.join(self.PATH, "cluster_int_Ti.pickle"),
arrange='FCC_u', size=5)
nacl.cell[0,0,0,0] = 0
single_Ti = nacl.get_energy()
nacl.cell[0,0,0,5] = 1
pair_TiC = nacl.get_energy()
nacl.cell[0,0,0,5] = 0
nacl.cell[3,3,3,5] = 1
solo_TiC = nacl.get_energy()
de = pair_TiC - solo_TiC
print(de * 5**3 * 4)
nacl = NaClXtal.from_pickle_ecis(
os.path.join(self.PATH, "cluster_int_Ti_onlyNN.pickle"),
arrange='FCC_u', size=5)
nacl.cell[1,0,0,0] = 0
single_Ti = nacl.get_energy()
nacl.cell[1,0,0,5] = 1
pair_TiC = nacl.get_energy()
nacl.make_poscar(os.path.join(self.PATH, 'POSCAR'))
nacl.cell[1,0,0,5] = 0
nacl.cell[3,3,3,5] = 1
solo_TiC = nacl.get_energy()
de = pair_TiC - solo_TiC
print(de * 5**3 * 4)
print()
nacl = NaClXtal.from_pickle_ecis(
os.path.join(self.PATH, "cluster_int_Ti.pickle"),
arrange='FCC_u', size=5)
all_Fe = nacl.get_energy()
nacl.cell[0,0,0,0] = 0
single_Ti = nacl.get_energy()
nacl.cell[0,0,0,5] = 1
pair_TiC = nacl.get_energy()
nacl.cell[0,0,0,0] = 1
single_C = nacl.get_energy()
de = pair_TiC - single_Ti - single_C + all_Fe
print(de * 5**3 * 8 / 2)
def _test_mc_micro_nacl(self):
"""
i-s 系での mc 計算のてすと
"""
nacl = NaClXtal.from_pickle_ecis(
os.path.join(self.PATH, "i-s/fcci/Ti1C1/cluster.pickle"),
arrange='random', conc=(0.001, 0.999), size=2)
# print((-nacl.get_flip_de_int()/80))
mc = MonteCarlo(nacl, T=1000)
# mc.loop_flip_nacl_fix_conc(100)
e = mc.loop_nacl_micro(10)
lines = ""
for i in range(len(e[0])):
lines += str(i) + "\t" + str(e[0][i][2]) + "\t"
for val in e[1][i][0]:
lines += str(val) + "\t"
for val in e[1][i][1]:
lines += str(val) + "\t"
lines += "\n"
print(lines)
def _test_order_Ti_rev(self):
"""
Fe-Ti-C の test
"""
nacl = NaClXtal.from_pickle_ecis(
os.path.join(self.PATH, "i-s/fcci/Ti1C1/cluster.pickle"),
arrange='FCC_d', size=2)
print('FCC Fe: 63.0657')
print(nacl.get_energy() + 54.8679061)
print()
nacl = NaClXtal.from_pickle_ecis(
os.path.join(self.PATH, "i-s/fcci/Ti1C1/cluster.pickle"),
arrange='NaCl_du', size=2)
print('NaCl FeC: 532.114')
print(nacl.get_energy() + 54.8679061)
print()
nacl = NaClXtal.from_pickle_ecis(
os.path.join(self.PATH, "i-s/fcci/Ti1C1/cluster.pickle"),
arrange='NaCl_uu', size=2)
print('NaCl TiC: -839.445')
print(nacl.get_energy() + 54.8679061)
print()
nacl = NaClXtal.from_pickle_ecis(
os.path.join(self.PATH, "i-s/fcci/Ti1C1/cluster.pickle"),
arrange='FCC_u', size=2)
print('FCC Ti: 54.8679')
print(nacl.get_energy() + 54.8679061)
print()
nacl = NaClXtal.from_pickle_ecis(
os.path.join(self.PATH, "i-s/fcci/Ti1C1/cluster.pickle"),
arrange='order_01', size=2)
print('FCC Ti: -243.445')
print(nacl.get_energy() + 54.8679061)
nacl.make_poscar(os.path.join(self.PATH, "i-s/fcci/Ti1C1/POSCAR_test"), 0, 1, True)
print()
nacl = NaClXtal.from_pickle_ecis(
os.path.join(self.PATH, "i-s/fcci/Ti1C1/cluster.pickle"),
arrange='order_00', size=2)
print('FCC Ti: -175.298')
print(nacl.get_energy() + 54.8679061)
nacl.make_poscar(os.path.join(self.PATH, "i-s/fcci/Ti1C1/POSCAR_test"), 0, 1, True)
print()
def _test_get_cluser_energy(self):
"""
全てのクラスターを作成分解してエネルギーを出す
"""
path = os.path.join(self.PATH, "i-s/fcci/Ti1C1/R6N4")
# path = os.path.join(self.PATH, "i-s/fcci/Ti0C1/R4N4")
# path = os.path.join(self.PATH, "i-s/fcci/Ti1C1/R4N4")
clus = CEMParser.parse_logtxt_2sub(os.path.join(path, 'log.txt'))
print(clus[0])
clus_idxs = (
np.array([[NaClSite.conv_site2idx(site) for site in cluster]
for cluster in clus[0]]))
fcci_xtal = NaClXtal.from_pickle_ecis(os.path.join(path, 'cluster.pickle'),
size=5)
# 全ての POSCAR を作成
# for i in range(len(clus_idxs)):
# fcci_xtal.cell[:, :, :, :] = 0
# fcci_xtal.cell[tuple(np.array(clus_idxs[i]).T)] = 1
# fcci_xtal.make_poscar(os.path.join(path, 'POSCAR_{0}'.format(i)), 1, 1)
# 全てのエネルギーを計算
# fcci_xtal.sub_ecis[3] = 0
# fcci_xtal.int_ecis[3] = 0
# fcci_xtal.sub_ecis[4] = 0
print(fcci_xtal.int_ecis)
c_spin = 1
a_spin = 1
fcci_xtal.cell[:, :, :, :] = 0
fcci_xtal.cell[:, :, :, 0:4] = 1 - c_spin
ref_null = fcci_xtal.get_energy() * fcci_xtal.size ** 3 * 8
print(ref_null )
fcci_xtal.cell[:, :, :, :] = 0
fcci_xtal.cell[tuple(np.array(clus_idxs[0]).T)] = 1
fcci_xtal.cell[:, :, :, 0:4] = \
(1 - fcci_xtal.cell[:, :, :, 0:4]) * (1 - c_spin) + \
fcci_xtal.cell[:, :, :, 0:4] * c_spin
ref_i = fcci_xtal.get_energy() * fcci_xtal.size ** 3 * 8 - ref_null
fcci_xtal.cell[:, :, :, :] = 0
fcci_xtal.cell[tuple(np.array(clus_idxs[1]).T)] = 1
fcci_xtal.cell[:, :, :, 0:4] = \
(1 - fcci_xtal.cell[:, :, :, 0:4]) * (1 - c_spin) + \
fcci_xtal.cell[:, :, :, 0:4] * c_spin
ref_s = fcci_xtal.get_energy() * fcci_xtal.size ** 3 * 8 - ref_null
for i in range(len(clus_idxs)):
fcci_xtal.cell[:, :, :, :] = 0
fcci_xtal.cell[tuple(np.array(clus_idxs[i]).T)] = 1
fcci_xtal.cell[:, :, :, 0:4] = \
(1 - fcci_xtal.cell[:, :, :, 0:4]) * (1 - c_spin) + \
fcci_xtal.cell[:, :, :, 0:4] * c_spin
fcci_xtal.make_poscar(os.path.join(path, 'POSCAR_{0}'.format(i+1)), 1, 1)
fcci_xtal.cell[:, :, :, :] = c_spin
fcci_xtal.cell[:, :, :, 4:] = 1
tot_e = fcci_xtal.get_energy() * fcci_xtal.size ** 3 * 8
num_s = ((1 - fcci_xtal.get_conc()['subs']) * (1 - c_spin) +
fcci_xtal.get_conc()['subs'] * c_spin) * fcci_xtal.size ** 3 * 4
num_i = fcci_xtal.get_conc()['inter'] * fcci_xtal.size ** 3 * 4
num = (num_s + num_i)
clus_e = (tot_e - num_s * ref_s - num_i * ref_i - ref_null) / num
print(i+1, num_s, num_i, clus_e)
# clus_e2 = (tot_e - )
fcci_xtal.cell[:, :, :, :] = 1