def prepare(conc, size, temp):
path = "."
unitcell = UnitCell.from_file("log.txt")
ecis = Ecis.from_dirc(".")
matrix = Matrix(conc, unitcell, ecis, size)
matrix.adjust_conc_fine(conc)
mc = MonteCarlo(matrix, temp)
return mc
def test_Matrix(self):
""" Matrix """
# __init__
# TO
## 160309
path = os.path.join(self.PATH, "Matrix", "AlCu_TO")
unitcell = UnitCell.from_file(os.path.join(path, "log.txt"))
ecis = Ecis.from_dirc(path)
conc = 0
matrix = Matrix(conc, unitcell, ecis, 2)
# FCC (HCP0*A1B0*TO)
matrix.matrix[:] = 1
assert np.allclose(matrix.get_energy(), -1.440741)
# FCC (HCP0*A0B1*TO)
matrix.matrix[:] = 0
assert np.allclose(matrix.get_energy(), -115.824971)
# L10 (HCP3*A1B1)
matrix.matrix[:] = 0
matrix.matrix[0, 0, 0, 0] = 1
matrix.matrix[1, 1, 1, 0] = 1
matrix.matrix[0, 1, 0, 0] = 1
matrix.matrix[1, 0, 1, 0] = 1
assert np.allclose(matrix.get_energy(), -211.482477833)
# L12 (HCP27*A1B3)
matrix.matrix[0, 0, 0, 0] = 0
matrix.matrix[1, 1, 1, 0] = 0
assert np.allclose(matrix.get_energy(), -173.72808675)
# L12 (HCP28*A3B1)
matrix.matrix[:] = 1
matrix.matrix[0, 1, 0, 0] = 0
matrix.matrix[1, 0, 1, 0] = 0
assert np.allclose(matrix.get_energy(), -172.812058)
# BCCI 2N
## 160311
path = os.path.join(self.PATH, "Matrix", "FeH_BCCI_2N")
unitcell = UnitCell.from_file(os.path.join(path, "log.txt"))
conc = 0.5
ecis = Ecis.from_dirc(path)
# BCCI (HCP0*A9B0*OP)
matrix = Matrix(conc, unitcell, ecis, 1,
order=[1, 1, 1, 1, 1, 1, 1, 1, 1])
assert np.allclose(matrix.get_energy(), -17.1659116)
# FeH6 (HCP99999*A6B3*OP)
matrix = Matrix(conc, unitcell, ecis, 2,
order=[1, 1, 1, 1, 1, 1, 0, 0, 0])
assert np.allclose(matrix.get_energy(), 0)
# FeH3 (HCP10*A3B6*OP)
matrix = Matrix(conc, unitcell, ecis, 3,
order=[0, 0, 0, 0, 0, 0, 1, 1, 1])
assert np.allclose(matrix.get_energy(), 0)
# FeH5 (HCP99998*5B4*OP)
matrix = Matrix(conc, unitcell, ecis, 4,
order=[1, 0, 1, 0, 1, 0, 1, 0, 1])
assert np.allclose(matrix.get_energy(), -.572197E+01)
# FeH6 (HCP99997*A6B3*OP)
matrix = Matrix(conc, unitcell, ecis, 5,
order=[1, 1, 1, 0, 0, 0, 1, 1, 1])
assert np.allclose(matrix.get_energy(), -.858296E+01)
# # BCCI
# ## 160309
path = os.path.join(self.PATH, "Matrix", "FeH_BCCI")
unitcell = UnitCell.from_file(os.path.join(path, "log.txt"))
conc = 0.5
ecis = Ecis.from_dirc(path)
# BCCI (HCP0*A9B0*OP)
matrix = Matrix(conc, unitcell, ecis, 1,
order=[1, 1, 1, 1, 1, 1, 1, 1, 1])
assert np.allclose(matrix.get_energy(), 0.132641E+01)
# FeH6 (HCP99999*A6B3*OP)
matrix = Matrix(conc, unitcell, ecis, 2,
order=[1, 1, 1, 1, 1, 1, 0, 0, 0])
assert np.allclose(matrix.get_energy(), -.243349E+02)
# FeH3 (HCP10*A3B6*OP)
matrix = Matrix(conc, unitcell, ecis, 3,
order=[0, 0, 0, 0, 0, 0, 1, 1, 1])
assert np.allclose(matrix.get_energy(), -.848994E+02)
# FeH5 (HCP99998*A5B4*OP)
matrix = Matrix(conc, unitcell, ecis, 4,
order=[1, 0, 1, 0, 1, 0, 1, 0, 1])
assert np.allclose(matrix.get_energy(), -.565030E+02)
# FeH6 (HCP99997*A6B3*OP)
matrix = Matrix(conc, unitcell, ecis, 5,
order=[1, 1, 1, 0, 0, 0, 1, 1, 1])
assert np.allclose(matrix.get_energy(), -.100641E+03)
# get_de
matrix = Matrix(conc, unitcell, ecis, 5)
# [0, 0, 0, 0] のみの de
de = matrix.get_delta_energy([[[[True]]]])
# 全てのサイト
de_matrix = matrix.get_delta_energy(
matrix.matrix[:, :, :, :] != 0.5).reshape(5, 5, 5, 9)
before = matrix.get_energy()
matrix.matrix[0, 0, 0, 0] = 1 - matrix.matrix[0, 0, 0, 0]
after = matrix.get_energy()
assert np.allclose(de, (after - before)*(matrix.matrix.size))
assert np.allclose(de_matrix[0, 0, 0, 0],
(after - before)*(matrix.matrix.size))
# adjust_conc_fine
## 160329
matrix = Matrix(conc, unitcell, ecis, 4)
matrix.adjust_conc_fine(conc)
assert matrix.conc == 0.5
