def _test_CEM_Parser(self):
"""
CEM Parser をテストする
"""
path = "/Users/enoki/Researches/analysis/codes/01_testRun/montecarlo/AlCu/warren/150910_recalc"
CEMParser.from_dirc_std(path, QuadSite)
path = os.path.join(self.PATH, "AlCu/wien/TO")
CEMParser.from_dirc_std(path, QuadSite)
path = os.path.join(self.PATH, "AlCu/tetra_2R2N")
CEMParser.from_dirc_prim_fcc(path, QuadSite)
path = os.path.join(self.PATH, "i-s/fcci/Ti0C1/R4N4")
CEMParser.from_dirc_2sub(path, NaClSite)
# path = os.path.join(self.PATH, "i-s/bcci/CrC")
# CEMParser.from_dirc_2sub(path, NaClSite)
path = os.path.join(self.PATH, "i-s/bcci/TiC_R6N4_330str")
CEMParser.from_dirc_2sub(path, NaClSite)
def _test_bcci3(self):
path = os.path.join(self.PATH, "i-s/bcci/TiC_spin_r_R6N4")
path = os.path.join(self.PATH, "i-s/bcci/TiC_R6N4_330str")
clus = CEMParser.parse_logtxt_bcci(os.path.join(path, 'log.txt'))
# print(clus[2])
# CEMParser.symm_cubic_bcci(clus[0], BcciOctaSite)
clusters = []
for c in clus:
clusters.append(CEMParser.symm_cubic_bcci(c, BcciOctaSite))
ecis = CEMParser.parse_ecitxt(os.path.join(path, 'eci.txt'))
out = {}
for label in ['C', 'A1', 'A2', 'A3']:
tmp_clus = []
tmp_ecis = []
for i in sorted(ecis.keys()):
if clusters[i][label]:
tmp_clus.append(
np.array([[BcciOctaSite.conv_site2idex(site)
for site in cluster]
for cluster in clusters[i][label]]))
tmp_ecis.append(ecis[i])
out.update({label:[tmp_clus, tmp_ecis]})
# print(out['C'])
print(SubLattXtal(1, out, BcciOctaSite, arrange='A3C').get_energy() - 7962.21404)
print(SubLattXtal(1, out, BcciOctaSite, arrange='A2C').get_energy() - 7962.21404)
print(SubLattXtal(1, out, BcciOctaSite, arrange='A1C').get_energy() - 7962.21404)
print(SubLattXtal(1, out, BcciOctaSite, arrange='BCC_u').get_energy() - 7962.21404)
print(SubLattXtal(1, out, BcciOctaSite, arrange='A3D').get_energy() - 7962.21404)
print(SubLattXtal(1, out, BcciOctaSite, arrange='A2D').get_energy() - 7962.21404)
print(SubLattXtal(1, out, BcciOctaSite, arrange='A1D').get_energy() - 7962.21404)
print(SubLattXtal(1, out, BcciOctaSite, arrange='BCC_d').get_energy() - 7962.21404)
print(SubLattXtal(4, out, BcciOctaSite, arrange='ACD').get_energy() - 7962.21404)
CrC = SubLattXtal(4, out, BcciOctaSite, arrange='BCC_u')
CrC.cell[0,0,0,2] = 1
CrC.cell[0,0,0,0] = 0
crc1 = CrC.get_energy()
CrC.cell[0,0,0,2] = 0
CrC.cell[2,2,2,7] = 1
crc2 = CrC.get_energy()
print((crc1 - crc2)*4**3*8)
def _test_compare_pos_vs_clus_bcci(self):
"""
bcciにて
log.txtから与えられた元素種と site 位置から判別した元素種とが一致するか
check 用の method
"""
path = os.path.join(self.PATH, "i-s/bcci/CrC")
judges = CEMParser.compare_pos_vs_clus(
os.path.join(path, 'log.txt'), BcciOctaSite)
for judge in judges:
assert judge
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
def _test_mc_bcci2(self):
path = os.path.join(self.PATH, "i-s/bcci/TiC_R6N4_330str")
CEMParser.from_dirc_bcci(path, BcciOctaSite)
