def test_loop(temp):
path = '.'
unitcell = UnitCell.from_directory(os.path.join(path))
ecis = EcisBox.from_directory(path)
matrix = Matrix([[0.01/3, 1-0.01/3], [0.01, 0.99]], unitcell, ecis, size=30)
mc = MonteCarlo(matrix, temp)
ratio = 2 / matrix.matrix.size
matrix.make_poscar('POSCAR', {2: 'V', -2: 'Fe', 1: 'N', -1: 'Vac'})
def loop(steps):
ini_ene = mc.matrix.get_energy()
pre = ini_ene
for i in range(steps):
spins = {0: (-1, 1), 1: (-2, 2)}[i%2]
sites = {0: range(0, 3), 1: range(3, 4)}[i%2]
pairs = mc.get_exchange_pairs(sites, spins=spins, ratio=ratio)
de1 = mc.exe_flip(pairs)
ini_ene += de1
if i%10000 == 0:
matrix.make_poscar('POSCAR_{0}'.format(str(i)), {2: 'V', 1: 'C'})
# e = mc.matrix.get_energy()
# de0 = e - pre
# pre = e
loop(2000000)
matrix.make_poscar('POSCAR_10000', {2: 'V', 1: 'C'})
def condition():
path = '.'
unitcell = UnitCell.from_directory(os.path.join(path))
print("space group:", unitcell.symm['number'])
# print(unitcell.atoms)
ecis = EcisBox.from_directory(path)
ecis.print_conditions()
