def __init__(self, operator, t=1, k=20, mode='local'):
super().__init__([t])
if not is_hermitian(operator):
raise ValueError("Hamiltonian must be Hermitian.")
if (not isinstance(k, int)) or k <= 0:
raise ValueError("Argument k must be a postive integer.")
if mode == 'local':
boson_operator = prune_unused_indices(operator)
elif mode == 'global':
boson_operator = operator
if isinstance(boson_operator, QuadOperator):
boson_operator = get_boson_operator(boson_operator, hbar=sf.hbar)
self.layer = trotter_layer(boson_operator, t, k)
self.num_layers = k
num_modes = max([op[0] for term in operator.terms for op in term]) + 1
if mode == 'local':
self.ns = num_modes
elif mode == 'global':
# pylint: disable=protected-access
self.ns = pu.Program_current_context.num_subsystems
def __init__(self, operator, t=1, mode='local'):
super().__init__([t])
if not is_hermitian(operator):
raise ValueError("Hamiltonian must be Hermitian.")
if mode == 'local':
quad_operator = prune_unused_indices(operator)
elif mode == 'global':
quad_operator = operator
if isinstance(quad_operator, BosonOperator):
quad_operator = get_quad_operator(quad_operator, hbar=sf.hbar)
A, d = quadratic_coefficients(quad_operator)
if mode == 'local':
self.ns = A.shape[0] // 2
elif mode == 'global':
# pylint: disable=protected-access
self.ns = pu.Program_current_context.num_subsystems
if A.shape[0] < 2 * self.ns:
# expand the quadratic coefficient matrix to take
# into account the extra modes
A_n = A.shape[0] // 2
tmp = np.zeros([2 * self.ns, 2 * self.ns])
tmp[:A_n, :A_n] = A[:A_n, :A_n]
tmp[:A_n, self.ns:self.ns + A_n] = A[:A_n, A_n:]
tmp[self.ns:self.ns + A_n, :A_n] = A[A_n:, :A_n]
tmp[self.ns:self.ns + A_n, self.ns:self.ns + A_n] = A[A_n:,
A_n:]
A = tmp
self.S = expm(sympmat(self.ns) @ A * t)
self.disp = False
if not np.all(d == 0.):
self.disp = True
if np.all(A == 0.):
self.d = d * t
else:
if np.linalg.cond(A) >= 1 / sys.float_info.epsilon:
# the matrix is singular, add a small epsilon
eps = 1e-9
epsI = eps * np.identity(2 * self.ns)
s = inv(A + epsI) @ d
tmp = (np.identity(2*self.ns) \
- expm(sympmat(self.ns) @ (A+epsI) * t).T) @ s / eps
else:
s = inv(A) @ d
tmp = s - self.S.T @ s
self.d = np.zeros([2 * self.ns])
self.d[self.ns:] = tmp[:self.ns]
self.d[:self.ns] = tmp[self.ns:]
def __init__(self, operator, t=1, k=20, mode='local', hbar=None):
super().__init__([t, operator])
try:
# pylint: disable=protected-access
self.hbar = _Engine._current_context.hbar
except AttributeError:
if hbar is None:
raise ValueError(
"Either specify the hbar keyword argument, "
"or use this operator inside an engine context.")
else:
self.hbar = hbar
if not is_hermitian(operator):
raise ValueError("Hamiltonian must be Hermitian.")
if (not isinstance(k, int)) or k <= 0:
raise ValueError("Argument k must be a postive integer.")
if mode == 'local':
boson_operator = prune_unused_indices(operator)
elif mode == 'global':
boson_operator = operator
if isinstance(boson_operator, QuadOperator):
boson_operator = get_boson_operator(boson_operator, hbar=self.hbar)
self.layer = trotter_layer(boson_operator, t, k)
self.num_layers = k
num_modes = max([op[0] for term in operator.terms for op in term]) + 1
if mode == 'local':
self.ns = num_modes
elif mode == 'global':
# pylint: disable=protected-access
self.ns = _Engine._current_context.num_subsystems
def symmetry_conserving_bravyi_kitaev_HOTFIX(fermion_hamiltonian, active_orbitals,
active_fermions):
""" Returns the qubit Hamiltonian for the fermionic Hamiltonian
supplied, with two qubits removed using conservation of electron
spin and number, as described in arXiv:1701.08213.
Args:
fermion_hamiltonian: A fermionic hamiltonian obtained
using OpenFermion. An instance
of the FermionOperator class.
active_orbitals: Int type object. The number of active orbitals
being considered for the system.
active_fermions: Int type object. The number of active fermions
being considered for the system (note, this
is less than the number of electrons in a
molecule if some orbitals have been assumed
filled).
Returns:
qubit_hamiltonian: The qubit Hamiltonian corresponding to
the supplied fermionic Hamiltonian, with
two qubits removed using spin symmetries.
WARNING:
Reorders orbitals from the default even-odd ordering to all
spin-up orbitals, then all spin-down orbitals.
Raises:
ValueError if fermion_hamiltonian isn't of the type
FermionOperator, or active_orbitals isn't an integer,
or active_fermions isn't an integer.
Notes: This function reorders the spin orbitals as all spin-up, then
all spin-down. It uses the OpenFermion bravyi_kitaev_tree
mapping, rather than the bravyi-kitaev mapping.
Caution advised when using with a Fermi-Hubbard Hamiltonian;
this technique correctly reduces the Hamiltonian only for the
lowest energy even and odd fermion number states, not states
with an arbitrary number of fermions.
"""
# Catch errors if inputs are of wrong type.
if type(fermion_hamiltonian) is not FermionOperator:
raise ValueError('Supplied operator should be an instance '
'of FermionOperator class')
if type(active_orbitals) is not int:
raise ValueError('Number of active orbitals should be an integer.')
if type(active_fermions) is not int:
raise ValueError('Number of active fermions should be an integer.')
# Arrange spins up then down, then BK map to qubit Hamiltonian.
''' MODIFIED -- to make sure, that single operators of a Hamiltonian also give valid results '''
fermion_hamiltonian_reorder = reorder(fermion_hamiltonian, up_then_down,
num_modes=active_orbitals) # added num_modes info
qubit_hamiltonian = bravyi_kitaev_tree(fermion_hamiltonian_reorder, n_qubits=active_orbitals) # added n_qubits info
''' END MODIFIED '''
qubit_hamiltonian.compress()
# Allocates the parity factors for the orbitals as in arXiv:1704.05018.
remainder = active_fermions % 4
if remainder == 0:
parity_final_orb = 1
parity_middle_orb = 1
elif remainder == 1:
parity_final_orb = -1
parity_middle_orb = -1
elif remainder == 2:
parity_final_orb = 1
parity_middle_orb = -1
else:
parity_final_orb = -1
parity_middle_orb = 1
# Removes the final qubit, then the middle qubit.
qubit_hamiltonian = edit_hamiltonian_for_spin(qubit_hamiltonian,
active_orbitals,
parity_final_orb)
qubit_hamiltonian = edit_hamiltonian_for_spin(qubit_hamiltonian,
active_orbitals/2,
parity_middle_orb)
qubit_hamiltonian = prune_unused_indices(qubit_hamiltonian)
return qubit_hamiltonian