def test_inchworm_state():
"""
test to check inchworm is contributing to the state list
"""
noise_param = {
"SEED": 0,
"MODEL": "FFT_FILTER",
"TLEN": 250.0, # Units: fs
"TAU": 1.0, # Units: fs
}
nsite = 10
e_lambda = 20.0
gamma = 50.0
temp = 140.0
(g_0, w_0) = bcf_convert_sdl_to_exp(e_lambda, gamma, 0.0, temp)
loperator = np.zeros([10, 10, 10], dtype=np.float64)
gw_sysbath = []
lop_list = []
for i in range(nsite):
loperator[i, i, i] = 1.0
gw_sysbath.append([g_0, w_0])
lop_list.append(sp.sparse.coo_matrix(loperator[i]))
gw_sysbath.append([-1j * np.imag(g_0), 500.0])
lop_list.append(loperator[i])
hs = np.zeros([nsite, nsite])
hs[0, 1] = 40
hs[1, 0] = 40
hs[1, 2] = 10
hs[2, 1] = 10
hs[2, 3] = 40
hs[3, 2] = 40
hs[3, 4] = 10
hs[4, 3] = 10
hs[4, 5] = 40
hs[5, 4] = 40
hs[5, 6] = 10
hs[6, 5] = 10
hs[6, 7] = 40
hs[7, 6] = 40
hs[7, 8] = 10
hs[8, 7] = 10
hs[8, 9] = 40
hs[9, 8] = 40
sys_param = {
"HAMILTONIAN": np.array(hs, dtype=np.complex128),
"GW_SYSBATH": gw_sysbath,
"L_HIER": lop_list,
"L_NOISE1": lop_list,
"ALPHA_NOISE1": bcf_exp,
"PARAM_NOISE1": gw_sysbath,
}
eom_param = {"EQUATION_OF_MOTION": "NORMALIZED NONLINEAR"}
integrator_param = {
"INTEGRATOR": "RUNGE_KUTTA",
"INCHWORM": True,
"INCHWORM_MIN": 5,
}
psi_0 = np.array([0.0] * nsite, dtype=np.complex)
psi_0[2] = 1.0
psi_0 = psi_0 / np.linalg.norm(psi_0)
hops_inchworm = HOPS(
sys_param,
noise_param=noise_param,
hierarchy_param={"MAXHIER": 2},
eom_param=eom_param,
integration_param=integrator_param,
)
hops_inchworm.make_adaptive(1e-15, 1e-15)
hops_inchworm.initialize(psi_0)
state_list = hops_inchworm.state_list
known_state_list = [1, 2, 3]
assert tuple(state_list) == tuple(known_state_list)
z_step = hops_inchworm._prepare_zstep(2.0, hops_inchworm.storage.z_mem)
(state_update,
aux_update) = hops_inchworm.basis.define_basis(hops_inchworm.phi, 2.0,
z_step)
# First inchworm step
# ----------------------------------------------------------------------------------
state_update, aux_update, phi = hops_inchworm.inchworm_integrate(
state_update, aux_update, 2.0)
state_new = state_update[0]
known = [0, 1, 2, 3, 4]
assert np.array_equal(state_new, known)
state_stable = state_update[1]
known = [1, 2, 3]
assert np.array_equal(state_stable, known)
add_state = state_update[2]
known = [0, 4]
assert np.array_equal(add_state, known)
# Second inchworm step
# ----------------------------------------------------------------------------------
state_update, aux_update, phi = hops_inchworm.inchworm_integrate(
state_update, aux_update, 2.0)
state_new = state_update[0]
known = [0, 1, 2, 3, 4, 5]
assert np.array_equal(state_new, known)
state_stable = state_update[1]
known = [0, 1, 2, 3, 4]
assert np.array_equal(state_stable, known)
add_state = state_update[2]
known = [5]
assert np.array_equal(add_state, known)
# Third inchworm step
# ----------------------------------------------------------------------------------
state_update, aux_update, phi = hops_inchworm.inchworm_integrate(
state_update, aux_update, 2.0)
state_new = state_update[0]
known = [0, 1, 2, 3, 4, 5, 6]
assert np.array_equal(state_new, known)
state_stable = state_update[1]
known = [0, 1, 2, 3, 4, 5]
assert np.array_equal(state_stable, known)
add_state = state_update[2]
known = [6]
assert np.array_equal(add_state, known)
def test_inchworm_aux():
"""
test for inchworm_integrate to make sure the aux are properly being added
"""
noise_param = {
"SEED": 0,
"MODEL": "FFT_FILTER",
"TLEN": 250.0, # Units: fs
"TAU": 1.0, # Units: fs
}
nsite = 2
e_lambda = 20.0
gamma = 50.0
temp = 140.0
(g_0, w_0) = bcf_convert_sdl_to_exp(e_lambda, gamma, 0.0, temp)
loperator = np.zeros([2, 2, 2], dtype=np.float64)
gw_sysbath = []
lop_list = []
for i in range(nsite):
loperator[i, i, i] = 1.0
gw_sysbath.append([g_0, w_0])
lop_list.append(sp.sparse.coo_matrix(loperator[i]))
gw_sysbath.append([-1j * np.imag(g_0), 500.0])
lop_list.append(loperator[i])
hs = np.zeros([nsite, nsite], dtype=np.float64)
hs[0, 1] = 40
hs[1, 0] = 40
# hs[1, 2] = 10
# hs[2, 1] = 10
sys_param = {
"HAMILTONIAN": np.array(hs, dtype=np.complex128),
"GW_SYSBATH": gw_sysbath,
"L_HIER": lop_list,
"L_NOISE1": lop_list,
"ALPHA_NOISE1": bcf_exp,
"PARAM_NOISE1": gw_sysbath,
}
eom_param = {"EQUATION_OF_MOTION": "NORMALIZED NONLINEAR"}
integrator_param = {
"INTEGRATOR": "RUNGE_KUTTA",
"INCHWORM": True,
"INCHWORM_MIN": 5,
}
psi_0 = np.array([0.0] * nsite, dtype=np.complex)
psi_0[1] = 1.0
psi_0 = psi_0 / np.linalg.norm(psi_0)
hops_inchworm = HOPS(
sys_param,
noise_param=noise_param,
hierarchy_param={"MAXHIER": 4},
eom_param=eom_param,
integration_param=integrator_param,
)
hops_inchworm.make_adaptive(1e-15, 1e-15)
hops_inchworm.initialize(psi_0)
aux_list = hops_inchworm.auxiliary_list
known_aux_list = map_to_auxvec([(0, 0, 0, 0), (0, 0, 1, 0), (0, 0, 0, 1)])
assert set(aux_list) == set(known_aux_list)
z_step = hops_inchworm._prepare_zstep(2.0, hops_inchworm.storage.z_mem)
(state_update,
aux_update) = hops_inchworm.basis.define_basis(hops_inchworm.phi, 2.0,
z_step)
# First inchworm
# ----------------------------------------------------------------------------------
state_update, aux_update, phi = hops_inchworm.inchworm_integrate(
state_update, aux_update, 2.0)
aux_new = aux_update[0]
known = map_to_auxvec([
(0, 0, 0, 0),
(0, 0, 0, 1),
(0, 0, 0, 2),
(0, 0, 1, 0),
(0, 0, 1, 1),
(0, 0, 2, 0),
(0, 1, 0, 0),
(0, 1, 0, 1),
(0, 1, 1, 0),
(1, 0, 0, 0),
(1, 0, 0, 1),
(1, 0, 1, 0),
])
assert set(aux_new) == set(known)
state_aux = aux_update[1]
known = map_to_auxvec([(0, 0, 0, 1), (0, 0, 0, 0), (0, 0, 1, 0)])
assert set(state_aux) == set(known)
add_aux = aux_update[2]
known = map_to_auxvec([
(0, 0, 0, 2),
(0, 0, 1, 1),
(0, 0, 2, 0),
(0, 1, 0, 0),
(0, 1, 0, 1),
(0, 1, 1, 0),
(1, 0, 0, 0),
(1, 0, 0, 1),
(1, 0, 1, 0),
])
assert set(known) == set(add_aux)
# Second inchworm
# ----------------------------------------------------------------------------------
state_update, aux_update, phi = hops_inchworm.inchworm_integrate(
state_update, aux_update, 2.0)
aux_new = aux_update[0]
known = map_to_auxvec([
(0, 0, 0, 0),
(0, 0, 0, 1),
(0, 0, 0, 2),
(0, 0, 0, 3),
(0, 0, 1, 0),
(0, 0, 1, 1),
(0, 0, 1, 2),
(0, 0, 2, 0),
(0, 0, 2, 1),
(0, 0, 3, 0),
(0, 1, 0, 0),
(0, 1, 0, 1),
(0, 1, 1, 0),
(1, 0, 0, 0),
(1, 0, 0, 1),
(1, 0, 1, 0),
(0, 1, 0, 2),
(0, 1, 1, 0),
(0, 1, 1, 1),
(0, 1, 2, 0),
(0, 2, 0, 0),
(0, 2, 0, 1),
(0, 2, 1, 0),
(1, 0, 0, 0),
(1, 0, 0, 1),
(1, 0, 0, 2),
(1, 0, 1, 0),
(1, 0, 1, 1),
(1, 0, 2, 0),
(1, 1, 0, 0),
(1, 1, 0, 1),
(1, 1, 1, 0),
(2, 0, 0, 0),
(2, 0, 0, 1),
(2, 0, 1, 0),
])
assert set(aux_new) == set(known)
stable_aux = aux_update[1]
known = map_to_auxvec([
(0, 0, 0, 0),
(0, 0, 0, 1),
(0, 0, 0, 2),
(0, 0, 1, 0),
(0, 0, 1, 1),
(0, 0, 2, 0),
(0, 1, 0, 0),
(0, 1, 0, 1),
(0, 1, 1, 0),
(1, 0, 0, 0),
(1, 0, 0, 1),
(1, 0, 1, 0),
])
assert set(stable_aux) == set(known)
add_aux = aux_update[2]
known = map_to_auxvec([
(0, 0, 0, 3),
(0, 0, 1, 2),
(0, 0, 2, 1),
(0, 0, 3, 0),
(0, 1, 0, 2),
(0, 1, 1, 1),
(0, 1, 2, 0),
(0, 2, 0, 0),
(0, 2, 0, 1),
(0, 2, 1, 0),
(1, 0, 0, 2),
(1, 0, 1, 1),
(1, 0, 2, 0),
(1, 1, 0, 0),
(1, 1, 0, 1),
(1, 1, 1, 0),
(2, 0, 0, 0),
(2, 0, 0, 1),
(2, 0, 1, 0),
])
assert set(known) == set(add_aux)
# Third inchworm
# ----------------------------------------------------------------------------------
state_update, aux_update, phi = hops_inchworm.inchworm_integrate(
state_update, aux_update, 2.0)
aux_new = aux_update[0]
known = map_to_auxvec([
(0, 0, 0, 0),
(0, 0, 0, 1),
(0, 0, 0, 2),
(0, 0, 0, 3),
(0, 0, 1, 0),
(0, 0, 1, 1),
(0, 0, 1, 2),
(0, 0, 2, 0),
(0, 0, 2, 1),
(0, 0, 3, 0),
(0, 1, 0, 0),
(0, 1, 0, 1),
(0, 1, 0, 2),
(0, 1, 1, 0),
(0, 1, 1, 1),
(0, 1, 2, 0),
(0, 2, 0, 0),
(0, 2, 0, 1),
(0, 2, 1, 0),
(1, 0, 0, 0),
(1, 0, 0, 1),
(1, 0, 0, 2),
(1, 0, 1, 0),
(1, 0, 1, 1),
(1, 0, 2, 0),
(1, 1, 0, 0),
(1, 1, 0, 1),
(1, 1, 1, 0),
(2, 0, 0, 0),
(2, 0, 0, 1),
(2, 0, 1, 0),
(0, 0, 0, 4),
(0, 0, 1, 3),
(0, 0, 2, 2),
(0, 0, 3, 1),
(0, 0, 4, 0),
(0, 1, 0, 3),
(0, 1, 1, 2),
(0, 1, 2, 1),
(0, 1, 3, 0),
(0, 2, 0, 2),
(0, 2, 1, 1),
(0, 2, 2, 0),
(0, 3, 0, 0),
(0, 3, 0, 1),
(0, 3, 1, 0),
(1, 0, 0, 3),
(1, 0, 1, 2),
(1, 0, 2, 1),
(1, 0, 3, 0),
(1, 1, 0, 2),
(1, 1, 1, 1),
(1, 1, 2, 0),
(1, 2, 0, 0),
(1, 2, 0, 1),
(1, 2, 1, 0),
(2, 0, 0, 2),
(2, 0, 1, 1),
(2, 1, 0, 0),
(2, 1, 0, 1),
(2, 1, 1, 0),
(3, 0, 0, 0),
(3, 0, 1, 0),
(3, 0, 0, 1),
(2, 0, 2, 0),
])
assert set(aux_new) == set(known)
stable_aux = aux_update[1]
known = map_to_auxvec([
(0, 0, 0, 0),
(0, 0, 0, 1),
(0, 0, 0, 2),
(0, 0, 0, 3),
(0, 0, 1, 0),
(0, 0, 1, 1),
(0, 0, 1, 2),
(0, 0, 2, 0),
(0, 0, 2, 1),
(0, 0, 3, 0),
(0, 1, 0, 0),
(0, 1, 0, 1),
(0, 1, 0, 2),
(0, 1, 1, 0),
(0, 1, 1, 1),
(0, 1, 2, 0),
(0, 2, 0, 0),
(0, 2, 0, 1),
(0, 2, 1, 0),
(1, 0, 0, 0),
(1, 0, 0, 1),
(1, 0, 0, 2),
(1, 0, 1, 0),
(1, 0, 1, 1),
(1, 0, 2, 0),
(1, 1, 0, 0),
(1, 1, 0, 1),
(1, 1, 1, 0),
(2, 0, 0, 0),
(2, 0, 0, 1),
(2, 0, 1, 0),
])
assert set(stable_aux) == set(known)
add_aux = aux_update[2]
known = map_to_auxvec([
(0, 0, 0, 4),
(0, 0, 1, 3),
(0, 0, 2, 2),
(0, 0, 3, 1),
(0, 0, 4, 0),
(0, 1, 0, 3),
(0, 1, 1, 2),
(0, 1, 2, 1),
(0, 1, 3, 0),
(0, 2, 0, 2),
(0, 2, 1, 1),
(0, 2, 2, 0),
(0, 3, 0, 0),
(0, 3, 0, 1),
(0, 3, 1, 0),
(1, 0, 0, 3),
(1, 0, 1, 2),
(1, 0, 2, 1),
(1, 0, 3, 0),
(1, 1, 0, 2),
(1, 1, 1, 1),
(1, 1, 2, 0),
(1, 2, 0, 0),
(1, 2, 0, 1),
(1, 2, 1, 0),
(2, 0, 0, 2),
(2, 0, 1, 1),
(2, 1, 0, 0),
(2, 1, 0, 1),
(2, 1, 1, 0),
(3, 0, 0, 0),
(3, 0, 1, 0),
(3, 0, 0, 1),
(2, 0, 2, 0),
])
assert set(known) == set(add_aux)
