def __init__(self):
e = self.domain.extent
assert abs(e[0] - e[1]) < 10.**-15
assert abs(e[0] - e[2]) < 10.**-15
if self._bc == BCType.FREE_SPACE:
self._direct = kmc_direct.FreeSpaceDirect()
elif self._bc == BCType.NEAREST:
self._direct = kmc_direct.NearestDirect(float(e[0]))
elif self._bc == BCType.PBC:
self._direct = kmc_direct.PBCDirect(float(e[0]), self.domain, self.L)
elif self._bc == BCType.FF_ONLY:
self._direct = kmc_direct.FarFieldDirect(self.domain, self.L)
else:
raise NotImplementedError('BCType unknown: ' + str(self._bc))
def test_free_space_1():
N = 100
e = 10.
R = 4
L = 12
rng = np.random.RandomState(3418)
A = state.State()
A.domain = domain.BaseDomainHalo(extent=(e, e, e))
A.domain.boundary_condition = domain.BoundaryTypePeriodic()
A.P = data.PositionDat()
A.Q = data.ParticleDat(ncomp=1)
pi = np.array(rng.uniform(low=-0.5*e, high=0.5*e, size=(N, 3)), REAL)
qi = np.array(rng.uniform(low=-1, high=1, size=(N, 1)), REAL)
with A.modify() as m:
m.add({
A.P: pi,
A.Q: qi,
})
MC = mc_fmm_lm.MCFMM_LM(A.P, A.Q, A.domain, 'free_space', R, L)
MC.initialise()
DFS = kmc_direct.FreeSpaceDirect()
correct = DFS(N, A.P.view, A.Q.view)
err = abs(MC.energy - correct) / abs(correct)
assert err < 10.**-6
def test_free_space_4():
N = 100
e = 10.
R = max(4, int(math.log(4*N, 8)))
R = 5
L = 18
rng = np.random.RandomState(34118)
A = state.State()
A.domain = domain.BaseDomainHalo(extent=(e, e, e))
A.domain.boundary_condition = domain.BoundaryTypePeriodic()
A.P = data.PositionDat()
A.Q = data.ParticleDat(ncomp=1)
A.G = data.ParticleDat(ncomp=1, dtype=INT64)
pi = np.array(rng.uniform(low=-0.5*e, high=0.5*e, size=(N, 3)), REAL)
qi = np.array(rng.uniform(low=-1, high=1, size=(N, 1)), REAL)
gi = np.arange(N).reshape((N, 1))
with A.modify() as m:
m.add({
A.P: pi,
A.Q: qi,
A.G: gi
})
MC = mc_fmm_lm.MCFMM_LM(A.P, A.Q, A.domain, 'free_space', R, L)
MC.initialise()
DFS = kmc_direct.FreeSpaceDirect()
correct = DFS(N, A.P.view, A.Q.view)
err = abs(MC.energy - correct) / abs(correct)
assert err < 10.**-5
for testx in range(100):
gid = rng.randint(0, N)
lid = np.where(A.G.view[:, 0] == gid)[0]
pos = rng.uniform(-0.5*e, 0.5*e, (3,))
ed = MC.propose((lid, pos.copy()))
MC.propose((lid, pos.copy()))
e0 = ed + MC.energy
old_pos = pi[gid, :].copy()
#print("\t==>", get_old_energy(N, lid, pi, qi), get_new_energy(N, lid, pi, qi, pos), get_self_energy(qi[gid, 0], old_pos, pos))
pi[gid, :] = pos.copy()
correct = DFS(N, pi, qi)
err = abs(correct - e0) / abs(correct)
#print(err, correct, e0)
assert err < 10.**-5
# accept the move
MC.accept((lid, pos.copy()), ed)
assert abs(MC.energy - correct) < 10**-5