def test_com_norm_binarity1():
# Check that the commutator norm and binarity
# found by find_binary_iom() are accurate.
# Each call to find_binary_iom is independent:
# no explored data is reused.
np.random.seed(43)
# Number of random Hamiltonians to check.
num_trials = 10
# Identity operator.
I = qy.Operator([1.], [qy.opstring('I', 'Pauli')])
# Create random 1D Heisenberg Hamiltonians.
for ind_trial in range(num_trials):
L = 5
J_xy = 1.0
J_z = 1.0
# Random disorder strength.
W = 10.0 * np.random.rand()
# The XXZ chain.
H = bioms.xxz_chain(L, J_xy, J_z)
# Perturbing magnetic fields.
H += bioms.magnetic_fields(W * (2.0 * np.random.rand(L) - 1.0))
# Start with a single Z at center.
initial_op = qy.Operator([1.], [qy.opstring('Z {}'.format(L // 2))])
print('H = \n{}'.format(H))
print('initial_op = \n{}'.format(initial_op))
# Allow the basis to expand.
args = {
'dbasis': 10,
'xtol': 1e-6,
'num_expansions': 4,
'verbose': True,
'global_op_type': 'Pauli'
}
[op, com_norm, binarity,
results_data] = bioms.find_binary_iom(H,
initial_op,
args,
_check_quantities=True)
op *= 1.0 / op.norm()
# Check the commutator norm and binarity of the result.
com_norm_check = qy.commutator(H, op).norm()**2.0
binarity_check = (0.5 * qy.anticommutator(op, op) - I).norm()**2.0
assert (np.abs(com_norm - com_norm_check) < 1e-12)
assert (np.abs(binarity - binarity_check) < 1e-12)
def test_find_biom():
# Test that the gradient-descent works
# by finding a non-interacting integral of
# motion without performing any basis expansions.
np.random.seed(42)
# Number of random Hamiltonians to check.
num_trials = 10
# Create random non-interacting Hamiltonians.
for ind_trial in range(num_trials):
L = 5
J_xy = 1.0
J_z = 0.0
# Random disorder strength.
W = 10.0 * np.random.rand()
# The XXZ chain.
H_tb = bioms.xxz_chain(L, J_xy, J_z)
# Perturbing magnetic fields.
H_tb += bioms.magnetic_fields(W * (2.0 * np.random.rand(L) - 1.0))
# Find the fermion parity operator integral of motion
# of the tight-binding Hamiltonian.
[num_ops, energies] = bioms.number_ops(H_tb, L)
#print('number operators = ')
#qy.print_operators(num_ops)
# Initial operator is a D at the center site.
coeffs = [1.0]
op_strings = [qy.opstring('D {}'.format(L // 2))]
for site1 in range(L):
for site2 in range(site1, L):
if site1 != site2:
coeffs.append(0.0)
op_strings.append(
qy.opstring('1j A {} B {}'.format(site1, site2)))
coeffs.append(0.0)
op_strings.append(
qy.opstring('1j B {} A {}'.format(site1, site2)))
else:
if site1 != L // 2:
coeffs.append(0.0)
op_strings.append(qy.opstring('D {}'.format(site1)))
initial_op = qy.Operator(coeffs, op_strings)
args = {
'dbasis': 0,
'xtol': 1e-8,
'num_expansions': 1,
'verbose': True,
'global_op_type': 'Majorana'
}
[op, com_norm, binarity,
results_data] = bioms.find_binary_iom(H_tb, initial_op, args)
op *= 1.0 / op.norm()
op = qy.convert(op, 'Majorana')
# Check that the found operator is +/- one of the fermion parity operators.
found_op = False
for num_op in num_ops:
diff1 = (num_op - op).norm()
diff2 = (num_op + op).norm()
print('diffs = {}, {}'.format(diff1, diff2))
found_op = (diff1 < 1e-7) or (diff2 < 1e-7)
if found_op:
break
assert (found_op)
assert (com_norm < 1e-12)
assert (binarity < 1e-12)
# Check the commutator norm and binarity of the result.
H = qy.convert(H_tb, 'Majorana')
I = qy.Operator([1.], [qy.opstring('I', 'Majorana')])
com_norm_check = qy.commutator(H, op).norm()**2.0
binarity_check = (0.5 * qy.anticommutator(op, op) - I).norm()**2.0
assert (np.abs(com_norm - com_norm_check) < 1e-12)
assert (np.abs(binarity - binarity_check) < 1e-12)
def test_binary_op_ED2():
# Find an approximately binary operator on five sites
# obtained after a few basis expansions.
# Check with ED that the commutator norm and binarity
# agrees with the ED estimates.
# Allow the basis to expand.
args = {
'dbasis': 10,
'xtol': 1e-12,
'num_expansions': 2,
'verbose': True,
'global_op_type': 'Pauli'
}
args['explored_basis'] = qy.Basis()
args['explored_extended_basis'] = qy.Basis()
args['explored_com_data'] = dict()
args['explored_anticom_data'] = dict()
# Also check that the "local Hamiltonian" function in find_binary_iom()
# is working correctly with expansions and finding an IOM efficiently.
L = 11
basis = qy.cluster_basis(np.arange(1, 3 + 1),
np.arange(L // 2 - 1, L // 2 + 2), 'Pauli')
np.random.seed(46)
# Number of random Hamiltonians to check.
num_trials = 2
# Identity operator.
I = qy.Operator([1.], [qy.opstring('I', 'Pauli')])
# Create random 1D Heisenberg Hamiltonians.
for ind_trial in range(num_trials):
J_xy = 1.0
J_z = 1.0
# Random disorder strength.
W = 10.0 * np.random.rand()
# The XXZ chain.
H = bioms.xxz_chain(L, J_xy, J_z)
# Perturbing magnetic fields.
H += bioms.magnetic_fields(W * (2.0 * np.random.rand(L) - 1.0))
# Start with a single Z at center.
Z_center = qy.opstring('Z {}'.format(L // 2))
ind_Z_center = basis.index(Z_center)
coeffs = np.zeros(len(basis), dtype=complex)
coeffs[ind_Z_center] = 1.0
initial_op = qy.Operator(coeffs, basis)
print('H = \n{}'.format(H))
print('initial_op = \n{}'.format(initial_op))
[op, com_norm, binarity,
results_data] = bioms.find_binary_iom(H,
initial_op,
args,
_check_quantities=True)
op *= 1.0 / op.norm()
# Check the commutator norm and binarity of the result.
com_norm_check = qy.commutator(H, op).norm()**2.0
binarity_check = (0.5 * qy.anticommutator(op, op) - I).norm()**2.0
assert (np.abs(com_norm - com_norm_check) < 1e-12)
assert (np.abs(binarity - binarity_check) < 1e-12)
# Perform ED on the operator.
op_mat = qy.to_matrix(op, L).toarray()
(evals, evecs) = nla.eigh(op_mat)
print('Operator eigenvalues: {}'.format(evals))
H_mat = qy.to_matrix(H, L).toarray()
binarity_ED = np.sum(np.abs(np.abs(evals)**2.0 - 1.0)**
2.0) / op_mat.shape[0]
com_ED = np.dot(H_mat, op_mat) - np.dot(op_mat, H_mat)
com_norm_ED = np.real(np.trace(np.dot(np.conj(com_ED.T),
com_ED))) / com_ED.shape[0]
print('com_norm = {}'.format(com_norm))
print('com_norm_check = {}'.format(com_norm_check))
print('com_norm_ED = {}'.format(com_norm_ED))
print('binarity = {}'.format(binarity))
print('binarity_check = {}'.format(binarity_check))
print('binarity_ED = {}'.format(binarity_ED))
# Check the commutator norm and binarity against the ED estimates.
assert (np.abs(com_norm - com_norm_ED) < 1e-12)
assert (np.abs(binarity - binarity_ED) < 1e-12)
def test_truncation_op_type():
# Check that the commutator norm and binarity
# found by find_binary_iom() are accurate.
# In this test, we check that setting a non-zero
# truncation size for the [H, [H, tau]] truncation
# and trying different op_types work correctly.
np.random.seed(1)
for global_op_type in ['Pauli', 'Majorana']:
args = {
'dbasis': 10,
'xtol': 1e-6,
'num_expansions': 4,
'verbose': True,
'global_op_type': global_op_type,
'truncation_size': 5
}
args['explored_basis'] = qy.Basis()
args['explored_extended_basis'] = qy.Basis()
args['explored_com_data'] = dict()
args['explored_anticom_data'] = dict()
# Number of random Hamiltonians to check.
num_trials = 5
# Identity operator.
I = qy.Operator([1.], [qy.opstring('I', 'Pauli')])
I = qy.convert(I, global_op_type)
# Create random 1D Heisenberg Hamiltonians.
for ind_trial in range(num_trials):
L = 5
J_xy = 1.0
J_z = 1.0
# Random disorder strength.
W = 10.0 * np.random.rand()
# The XXZ chain.
H = bioms.xxz_chain(L, J_xy, J_z)
# Perturbing magnetic fields.
H += bioms.magnetic_fields(W * (2.0 * np.random.rand(L) - 1.0))
H = qy.convert(H, global_op_type)
# Start with a single Z at center.
initial_op = qy.Operator([1.],
[qy.opstring('Z {}'.format(L // 2))])
initial_op = qy.convert(initial_op, global_op_type)
print('H = \n{}'.format(H))
print('initial_op = \n{}'.format(initial_op))
[op, com_norm, binarity,
results_data] = bioms.find_binary_iom(H,
initial_op,
args,
_check_quantities=True)
op *= 1.0 / op.norm()
# Check the commutator norm and binarity of the result.
com_norm_check = qy.commutator(H, op).norm()**2.0
binarity_check = (0.5 * qy.anticommutator(op, op) - I).norm()**2.0
assert (np.abs(com_norm - com_norm_check) < 1e-12)
assert (np.abs(binarity - binarity_check) < 1e-12)
def find_binary_iom(hamiltonian,
initial_op,
args=None,
_check_derivatives=False,
_check_quantities=False):
"""Find an approximate binary integral of motion O by iteratively
minimizing the objective function
\\lambda_1 |[H, O]|^2 + \\lambda_2 |O^2 - I|^2
using gradient descent (Newton's method with conjugate gradient
to invert the Hessian). The optimized O is Hermitian, traceless,
and should approximately commute with H and approximately square
to identity.
Parameters
----------
hamiltonian : qosy.Operator
The Hamiltonian.
initial_op : qosy.Operator
The initial operator O. This defines the initial basis of OperatorStrings of O.
args : dict, optional
The arguments to the algorithm. Defaults to None.
Returns
-------
[tau_op, com_norm, binarity, results_data]
tau_op is a qosy.Operator representing the optimized binary integral of motion.
com_norm and binarity are its commutator norm and binarity. results_data is a
dict containing additional information about the optimization.
Note
----
Internally, this function assumes that explored_basis, explored_extended_basis,
explored_com_data, and explored_anticom_data are never reset in between basis
expansions. If it is, this will probably break something. A reset will at least
cause the basis_inds stored in results_data to not properly correspond to the
OperatorStrings in explored_basis and so will result in corrupted output files.
It is OK to reset the "explored" variables *after* find_binary_iom() is called,
but not while it is still executing. In this case, *all* of the variables should
be reset together.
"""
if args is None:
args = dict()
### SETUP THE ALGORITHM PARAMETERS ###
# Flag whether to print output for the run.
verbose = arg(args, 'verbose', False)
# The "explored" commutation and anticommutation relations
# saved so far in the calculation. Used as a look-up table.
if ('explored_basis' not in args) or (args['explored_basis'] is None):
args['explored_basis'] = qy.Basis()
if ('explored_extended_basis'
not in args) or (args['explored_extended_basis'] is None):
args['explored_extended_basis'] = qy.Basis()
if ('explored_com_data'
not in args) or (args['explored_com_data'] is None):
args['explored_com_data'] = dict()
if ('explored_anticom_data'
not in args) or (args['explored_anticom_data'] is None):
args['explored_anticom_data'] = dict()
# The RAM threshold.
percent_mem_threshold = arg(args, 'percent_mem_threshold', 85.0)
# If using more than the RAM threshold, empty the explored data.
#check_memory(args)
if verbose:
print_memory_usage()
# The OperatorString type to use in all calculations.
# Defaults to the type of the intial_op.
global_op_type = arg(args, 'global_op_type', initial_op.op_type)
# The \\lambda_1 coefficient in front of |[H, O]|^2
coeff_com_norm = arg(args, 'coeff_com_norm', 1.0)
# The \\lambda_2 coefficient in front of |O^2 - I|^2
coeff_binarity = arg(args, 'coeff_binarity', 1.0)
# The size of the truncated basis to represent [H, \tau]
# when expanding by [H, [H, \tau]].
truncation_size = arg(args, 'truncation_size', None)
# The tolerance of the answer used as a convergence criterion for Newton's method.
xtol = arg(args, 'xtol', 1e-6)
# The number of expansions of the basis to
# perform during the optimization.
num_expansions = arg(args, 'num_expansions', 6)
# The number of OperatorStrings to add to the
# basis at each expansion step.
dbasis = arg(args, 'dbasis', len(initial_op._basis))
# The filename to save data to. If not provided, do not write to file.
results_filename = arg(args, 'results_filename', None)
# Identity operator string for reference.
identity = qy.opstring('I', op_type=global_op_type)
### SETUP THE ALGORITHM PARAMETERS ###
### INITIALIZE THE HAMILTONIAN AND IOM ###
# The Hamiltonian H that we are considering.
H = qy.convert(copy.deepcopy(hamiltonian), global_op_type)
# The binary integral of motion \\tau that we are finding.
tau = qy.convert(copy.deepcopy(initial_op), global_op_type)
tau.coeffs = tau.coeffs.real
tau *= 1.0 / tau.norm()
initial_tau = copy.deepcopy(tau)
if verbose:
print('Initial \\tau = ', flush=True)
print_operator(initial_tau, num_terms=20)
basis = tau._basis
tau = tau.coeffs
### INITIALIZE THE HAMILTONIAN AND IOM ###
### DEFINE THE FUNCTIONS USED IN THE OPTIMIZATION ###
# Variables to update at each step of the optimization.
com_norm = None
binarity = None
obj_val = None
com_residual = None
anticom_residual = None
inds_extended_basis_anticom = None
ind_identity_anticom = None # The index of the identity OperatorString in extended_basis_anticom.
s_constants_anticom = None # The current (anti-commuting) structure constants for the basis.
iteration_data = None
# Returns the iteration data
# needed by obj, grad_obj, and hess_obj
# and computes/updates it if it is not available.
def updated_iteration_data(y):
# Nonlocal variables that will be used or
# modified in this function.
nonlocal basis, iteration_data, inds_extended_basis_anticom, args, s_constants_anticom
if iteration_data is not None and np.allclose(
y, iteration_data[0], atol=1e-14):
return iteration_data
else:
Lbar_tau = build_l_matrix(s_constants_anticom, y, basis,
inds_extended_basis_anticom)
iteration_data = [np.copy(y), Lbar_tau]
return iteration_data
def obj(y):
# Nonlocal variables that will be used or
# modified in this function.
nonlocal basis, L_H, com_norm, binarity, obj_val, com_residual, anticom_residual, inds_extended_basis_anticom, ind_identity_anticom, identity, _check_quantities
com_residual = L_H.dot(y)
com_norm = nla.norm(com_residual)**2.0
[_, Lbar_tau] = updated_iteration_data(y)
anticom_residual = 0.5 * Lbar_tau.dot(y)
anticom_residual[ind_identity_anticom] -= 1.0
binarity = nla.norm(anticom_residual)**2.0
# For debugging, check that commutator norm and binarity are correct:
if _check_quantities:
optest = qy.Operator(y, basis)
id_op = qy.Operator([1.], [identity])
com_norm_check = qy.commutator(H, optest).norm()**2.0
optest_sqr = 0.5 * qy.anticommutator(optest, optest)
binarity_check = (optest_sqr - id_op).norm()**2.0
print('com_norm = {}, com_norm_check = {}'.format(
com_norm, com_norm_check),
flush=True)
print('binarity = {}, binarity_check = {}'.format(
binarity, binarity_check),
flush=True)
# Check that what the algorithm (bioms) thinks is O^2-I
# agrees with what a brute-force calculation (qosy) thinks is O^2-I.
# Check that they include the same operator strings.
extended_basis_anticom = qy.Basis([
args['explored_extended_basis'][ind_exp]
for ind_exp in inds_extended_basis_anticom
])
check_os = True
for (_, os_) in optest_sqr:
if os_ not in extended_basis_anticom:
print('extended_basis_anticom is missing {}'.format(os_),
flush=True)
check_os = False
for os_ in extended_basis_anticom:
if os_ not in optest_sqr._basis and os_ != identity:
coeff_ = anticom_residual[extended_basis_anticom.index(
os_)]
if np.abs(coeff_) > 1e-12:
print(
'extended_basis_anticom has an extra operator {}'.
format(os_),
flush=True)
check_os = False
if not check_os:
print('\nO = ', flush=True)
print_operator(qy.Operator(y, basis), np.inf)
print('\nWhat bioms thinks is O^2-I = ', flush=True)
print_operator(
qy.Operator(anticom_residual, extended_basis_anticom),
np.inf)
print('\nWhat qosy thinks is O^2-I =', flush=True)
print_operator(optest_sqr - id_op, np.inf)
assert (check_os)
assert (np.abs(com_norm - com_norm_check) < 1e-12)
assert (np.abs(binarity - binarity_check) < 1e-5)
obj_val = coeff_com_norm * com_norm + coeff_binarity * binarity
return obj_val
# Specifies the gradient \partial_a Z of the objective function
# Z = \\lambda_1 |[H, O]|^2 + \\lambda_2 |O^2 - I|^2,
# where O=\sum_a g_a S_a.
_checked_grad = False
def grad_obj(y):
# Nonlocal variables that will be used or
# modified in this function.
nonlocal basis, C_H, inds_extended_basis_anticom, ind_identity_anticom, identity, _check_derivatives, _checked_grad
[_, Lbar_tau] = updated_iteration_data(y)
Lbar_vec = Lbar_tau[ind_identity_anticom, :]
Lbar_vec = Lbar_vec.real
grad_obj = coeff_com_norm * (2.0 * C_H.dot(y)) \
+ coeff_binarity * ((Lbar_tau.H).dot(Lbar_tau.dot(y)) - 2.0 * Lbar_vec)
grad_obj = np.array(grad_obj).flatten().real
# For debugging, check the derivatives against finite-difference derivatives.
if _check_derivatives and not _checked_grad:
fd_grad_obj = finite_diff_gradient(obj, y, eps=1e-5)
print('fd_grad_obj = {}'.format(fd_grad_obj), flush=True)
print('grad_obj = {}'.format(grad_obj), flush=True)
err_grad = nla.norm(fd_grad_obj - grad_obj)
print('err_grad = {}'.format(err_grad), flush=True)
assert (err_grad < 1e-8)
_checked_grad = True
return grad_obj
_checked_hess = False
def hess_obj(y):
# Nonlocal variables that will be used or
# modified in this function.
nonlocal basis, C_H, args, inds_extended_basis_anticom, ind_identity_anticom, identity, _check_derivatives, _checked_hess, s_constants_anticom
#explored_s_constants = args['explored_anticom_data']
[_, Lbar_tau] = updated_iteration_data(y)
Cbar_tau = (Lbar_tau.H).dot(Lbar_tau)
# The part of the Hessian due to the commutator norm.
hess_obj = coeff_com_norm * (2.0 * C_H)
# The first part of the Hessian due to the binarity.
hess_obj += coeff_binarity * (2.0 * Cbar_tau)
# The index in the extended basis of the identity operator.
#ind_identity_anticom
# Vector representation of {\\tau, \\tau} in the extended basis.
Lbar_vec = Lbar_tau.dot(y)
# The final terms to add to the Hessian due to the binarity.
terms = np.zeros((len(y), len(y)), dtype=complex)
# The remaining parts of the Hessian due to the binarity.
for (indB, indC, indA, coeffC) in zip(*s_constants_anticom):
terms[indB, indA] += coeffC * np.conj(Lbar_vec[indC])
if indC == ind_identity_anticom:
terms[indB, indA] += -2.0 * np.conj(coeffC)
# The final terms added to the Hessian.
hess_obj += coeff_binarity * terms
hess_obj = np.array(hess_obj).real
# For debugging, check the derivatives against finite-difference derivatives.
if _check_derivatives and not _checked_hess:
fd_hess_obj = finite_diff_hessian(grad_obj, y, eps=1e-4)
print('fd_hess_obj = {}'.format(fd_hess_obj), flush=True)
print('hess_obj = {}'.format(hess_obj), flush=True)
err_hess = nla.norm(fd_hess_obj - hess_obj)
print('err_hess = {}'.format(err_hess), flush=True)
assert (err_hess < 1e-6)
_checked_hess = True
return hess_obj
com_norms = []
binarities = []
taus = []
tau_norms = []
objs = []
def update_vars(y):
nonlocal com_norms, binarities, taus, tau_norms, objs, iteration_data, com_norm, obj_val, binarity, _checked_grad, _checked_hess
# Ensure that the nonlocal variables are updated properly.
# Make sure that the vector is normalized here.
taus.append(y / nla.norm(y))
tau_norms.append(nla.norm(y))
objs.append(obj_val)
obj_val_original = obj_val
# Called to recompute com_norm and binarity with
# a normalized tau operator.
obj(y / nla.norm(y))
com_norms.append(com_norm)
binarities.append(binarity)
# Reset the iteration data.
del iteration_data
iteration_data = None
if verbose:
print(' (obj = {}, |\\tau| = {}, com_norm = {}, binarity = {})'.
format(obj_val_original, nla.norm(y), com_norm, binarity),
flush=True)
# Reset the _checked derivatives flags so that you can check the
# derivatives against finite difference in the next step if
# _check_derivatives=True.
_checked_grad = False
_checked_hess = False
### DEFINE THE FUNCTIONS USED IN THE OPTIMIZATION ###
### RUN THE OPTIMIZATION ###
start_run = time.time()
prev_num_taus = 0
num_taus_in_expansion = []
ind_expansion_from_ind_tau = dict()
basis_sizes = []
basis_inds = []
for ind_expansion in range(num_expansions):
if verbose:
print('==== Iteration {}/{} ===='.format(ind_expansion + 1,
num_expansions),
flush=True)
print('Basis size: {}'.format(len(basis)), flush=True)
if verbose:
print_memory_usage()
### Compute the relevant quantities in the current basis.
# Use only the local part of the Hamiltonian if possible (using Pauli strings).
if global_op_type == 'Pauli':
# Consider only the terms in H that have spatial overlap
# with the current basis, so that you do not waste
# time and memory considering commutators between far away Pauli strings.
H_local = find_local_H(basis, H)
else:
H_local = H
# The commutant matrix C_H is computed once in each expansion.
[s_constants_com, inds_extended_basis_com,
_] = build_s_constants(basis,
H_local._basis,
args['explored_basis'],
args['explored_extended_basis'],
args['explored_com_data'],
operation_mode='commutator')
L_H = build_l_matrix(s_constants_com, H_local, basis,
inds_extended_basis_com)
C_H = (L_H.H).dot(L_H)
C_H = C_H.real
# The (anti-commuting) structure constants \bar{f}_{ba}^c are computed once in each expansion.
# But the Liouvillian matrix (L_H)_{ca} = \sum_b J_b \bar{f}_{ba}^c
# (and the anti-commutant matrix C_H = (L_H)^\dagger L_H) are computed many times
# from the structure constants.
[
s_constants_anticom, inds_extended_basis_anticom,
ind_identity_anticom
] = build_s_constants(basis,
basis,
args['explored_basis'],
args['explored_extended_basis'],
args['explored_anticom_data'],
operation_mode='anticommutator')
basis_inds_in_explored_basis = np.array(
[args['explored_basis'].index(os_b) for os_b in basis], dtype=int)
basis_inds.append(basis_inds_in_explored_basis)
basis_sizes.append(len(basis))
# For debugging memory usage:
"""
if verbose:
vars_to_examine = [('args', args),
('explored_anticom_data', args['explored_anticom_data']),
('explored_com_data', args['explored_com_data']),
('explored_extended_basis', args['explored_extended_basis']),
('explored_basis', args['explored_basis']),
('s_constants_anticom', s_constants_anticom),
('s_constants_com', s_constants_com),
('iteration_data', iteration_data),
('L_H', L_H),
('C_H', C_H),
('anticom_residual', anticom_residual),
('com_residual', com_residual),
('inds_extended_basis_anticom', inds_extended_basis_anticom),
('inds_extended_basis_com', inds_extended_basis_com)]
for (var_name, var) in vars_to_examine:
print('Size of {} is {} GB'.format(var_name, get_size(var)/1e9))
#print('EXPLORED COM DATA:')
#for key in args['explored_com_data']:
# print('{} : {}'.format(key, args['explored_com_data'][key]))
"""
### Minimize the objective function.
options = {'maxiter': 1000, 'disp': verbose, 'xtol': xtol}
x0 = tau.real / nla.norm(tau.real)
opt_result = so.minimize(obj,
x0=x0,
method='Newton-CG',
jac=grad_obj,
hess=hess_obj,
options=options,
callback=update_vars)
# Clear the iteration data.
del iteration_data
iteration_data = None
### On all but the last iteration, expand the basis:
if ind_expansion < num_expansions - 1:
old_basis = copy.deepcopy(basis)
# Expand by [H, [H, \tau]]
expand_com(H,
com_residual,
inds_extended_basis_com,
basis,
dbasis // 2,
args['explored_basis'],
args['explored_extended_basis'],
args['explored_com_data'],
truncation_size=truncation_size,
verbose=verbose)
# Expand by \{\tau, \tau\}
if verbose:
print('|Basis of \\tau^2| = {}'.format(
len(inds_extended_basis_anticom)),
flush=True)
expand_anticom(anticom_residual, inds_extended_basis_anticom,
basis, dbasis // 2, args['explored_extended_basis'])
# Project onto the new basis.
tau = project(basis, qy.Operator(taus[-1], old_basis))
tau = tau.coeffs.real / nla.norm(tau.coeffs.real)
if verbose:
print('|Explored basis| = {}'.format(
len(args['explored_basis'])),
flush=True)
print('|Explored extended basis| = {}'.format(
len(args['explored_extended_basis'])),
flush=True)
if verbose and ind_expansion != num_expansions - 1:
print('\\tau = ', flush=True)
print_operator(qy.Operator(tau, basis))
### Do some book-keeping.
# Keep track of how many \tau's were evaluated in the current expansion.
num_taus_in_expansion.append(len(taus) - prev_num_taus)
for ind_tau in range(prev_num_taus, len(taus)):
ind_expansion_from_ind_tau[ind_tau] = ind_expansion
prev_num_taus = len(taus)
if verbose:
print('Computing fidelities.', flush=True)
start = time.time()
initial_tau_vector = initial_tau.coeffs
initial_tau_inds = np.array(
[args['explored_basis'].index(os_tv) for os_tv in initial_tau._basis],
dtype=int)
final_tau_vector = taus[-1]
final_tau_inds = basis_inds[-1]
fidelities = []
initial_fidelities = []
final_fidelities = []
proj_final_fidelities = []
for ind_tau in range(len(taus)):
ind_expansion = ind_expansion_from_ind_tau[ind_tau]
tau_vector = taus[ind_tau]
tau_inds = basis_inds[ind_expansion]
# For debugging, check that the quantities stored using basis_inds
# agree with their recorded values during the optimization.
if _check_quantities:
basis_op = qy.Basis(
[args['explored_basis'][ind_eb] for ind_eb in tau_inds])
tau_op = qy.Operator(tau_vector, basis_op)
com_norm_recorded = com_norms[ind_tau]
binarity_recorded = binarities[ind_tau]
com_norm_check = qy.commutator(H, tau_op).norm()**2.0
id_op = qy.Operator([1.], [identity])
binarity_check = (0.5 * qy.anticommutator(tau_op, tau_op) -
id_op).norm()**2.0
print(
'For stored tau_{}, com_norm = {}, com_norm_check = {}'.format(
ind_tau, com_norm_recorded, com_norm_check),
flush=True)
print(
'For stored tau_{}, binarity = {}, binarity_check = {}'.format(
ind_tau, binarity_recorded, binarity_check),
flush=True)
assert (np.abs(com_norm_recorded - com_norm_check) < 1e-12)
assert (np.abs(binarity_recorded - binarity_check) < 1e-9)
if ind_tau > 0:
ind_expansion_prev = ind_expansion_from_ind_tau[ind_tau - 1]
prev_tau_vector = taus[ind_tau - 1]
prev_tau_inds = basis_inds[ind_expansion_prev]
overlap = compute_overlap_inds(prev_tau_vector, prev_tau_inds,
tau_vector, tau_inds)
fidelity = np.abs(overlap)**2.0
fidelities.append(fidelity)
# Project the final \tau into the current tau's basis.
proj_final_tau_vector = project_vector(final_tau_vector,
final_tau_inds, tau_inds)
# Normalize the projected vector.
proj_final_tau_vector /= nla.norm(proj_final_tau_vector)
# And compute its fidelity with the current tau.
overlap_proj_final = np.dot(np.conj(tau_vector),
proj_final_tau_vector)
fidelity_proj_final = np.abs(overlap_proj_final)**2.0
proj_final_fidelities.append(fidelity_proj_final)
overlap_initial = compute_overlap_inds(initial_tau_vector,
initial_tau_inds, tau_vector,
tau_inds)
fidelity_initial = np.abs(overlap_initial)**2.0
initial_fidelities.append(fidelity_initial)
overlap_final = compute_overlap_inds(final_tau_vector, final_tau_inds,
tau_vector, tau_inds)
fidelity_final = np.abs(overlap_final)**2.0
final_fidelities.append(fidelity_final)
end = time.time()
if verbose:
print('Computed fidelities in {} seconds.'.format(end - start),
flush=True)
end_run = time.time()
if verbose:
print('Total time elapsed: {} seconds (or {} minutes or {} hours)'.
format(end_run - start_run, (end_run - start_run) / 60.0,
(end_run - start_run) / 3600.0),
flush=True)
# Store the results in a dictionary.
results_data = {
'taus': taus,
'tau_norms': tau_norms,
'basis_inds': basis_inds,
'basis_sizes': basis_sizes,
'num_taus_in_expansion': num_taus_in_expansion,
'ind_expansion_from_ind_tau': ind_expansion_from_ind_tau,
'com_norms': com_norms,
'binarities': binarities,
'objs': objs,
'fidelities': fidelities,
'initial_fidelities': initial_fidelities,
'final_fidelities': final_fidelities,
'proj_final_fidelities': proj_final_fidelities
}
# Save the results to a file if provided.
if results_filename is not None:
# Record the input arguments in addition to the
# results, but do not store the saved commuation
# and anticommutation data, just the explored basis.
args_to_record = dict()
for key in args:
if key not in [
'explored_com_data', 'explored_anticom_data',
'explored_extended_basis'
]:
args_to_record[key] = args[key]
data = [args_to_record, results_data]
results_file = open(results_filename, 'wb')
pickle.dump(data, results_file)
results_file.close()
args_to_record.clear()
del args_to_record
# The final optimized operator O and its commutator norm and binarity.
tau_op = qy.Operator(taus[-1], basis)
com_norm = com_norms[-1]
binarity = binarities[-1]
# For debugging, check that the final answer's quantities agree with
# expectations.
if _check_quantities:
com_norm_check = qy.commutator(H, tau_op).norm()**2.0
id_op = qy.Operator([1.], [identity])
binarity_check = (0.5 * qy.anticommutator(tau_op, tau_op) -
id_op).norm()**2.0
print('final com_norm = {}, com_norm_check = {}'.format(
com_norm, com_norm_check),
flush=True)
print('final binarity = {}, binarity_check = {}'.format(
binarity, binarity_check),
flush=True)
assert (np.abs(com_norm - com_norm_check) < 1e-12)
assert (np.abs(binarity - binarity_check) < 1e-12)
if verbose:
print('Final tau = ', flush=True)
print_operator(tau_op, num_terms=200)
print('Final com norm = {}'.format(com_norm), flush=True)
print('Final binarity = {}'.format(binarity), flush=True)
return [tau_op, com_norm, binarity, results_data]
def obj(y):
# Nonlocal variables that will be used or
# modified in this function.
nonlocal basis, L_H, com_norm, binarity, obj_val, com_residual, anticom_residual, inds_extended_basis_anticom, ind_identity_anticom, identity, _check_quantities
com_residual = L_H.dot(y)
com_norm = nla.norm(com_residual)**2.0
[_, Lbar_tau] = updated_iteration_data(y)
anticom_residual = 0.5 * Lbar_tau.dot(y)
anticom_residual[ind_identity_anticom] -= 1.0
binarity = nla.norm(anticom_residual)**2.0
# For debugging, check that commutator norm and binarity are correct:
if _check_quantities:
optest = qy.Operator(y, basis)
id_op = qy.Operator([1.], [identity])
com_norm_check = qy.commutator(H, optest).norm()**2.0
optest_sqr = 0.5 * qy.anticommutator(optest, optest)
binarity_check = (optest_sqr - id_op).norm()**2.0
print('com_norm = {}, com_norm_check = {}'.format(
com_norm, com_norm_check),
flush=True)
print('binarity = {}, binarity_check = {}'.format(
binarity, binarity_check),
flush=True)
# Check that what the algorithm (bioms) thinks is O^2-I
# agrees with what a brute-force calculation (qosy) thinks is O^2-I.
# Check that they include the same operator strings.
extended_basis_anticom = qy.Basis([
args['explored_extended_basis'][ind_exp]
for ind_exp in inds_extended_basis_anticom
])
check_os = True
for (_, os_) in optest_sqr:
if os_ not in extended_basis_anticom:
print('extended_basis_anticom is missing {}'.format(os_),
flush=True)
check_os = False
for os_ in extended_basis_anticom:
if os_ not in optest_sqr._basis and os_ != identity:
coeff_ = anticom_residual[extended_basis_anticom.index(
os_)]
if np.abs(coeff_) > 1e-12:
print(
'extended_basis_anticom has an extra operator {}'.
format(os_),
flush=True)
check_os = False
if not check_os:
print('\nO = ', flush=True)
print_operator(qy.Operator(y, basis), np.inf)
print('\nWhat bioms thinks is O^2-I = ', flush=True)
print_operator(
qy.Operator(anticom_residual, extended_basis_anticom),
np.inf)
print('\nWhat qosy thinks is O^2-I =', flush=True)
print_operator(optest_sqr - id_op, np.inf)
assert (check_os)
assert (np.abs(com_norm - com_norm_check) < 1e-12)
assert (np.abs(binarity - binarity_check) < 1e-5)
obj_val = coeff_com_norm * com_norm + coeff_binarity * binarity
return obj_val
