def run(self,
s=3,
dt=0.5,
target_root=0,
diagonalize_each_step=True
):
self._s = s
self._nstates = s+1
self._dt = dt
self._target_root = target_root
self._diagonalize_each_step = diagonalize_each_step
self._n_classical_params = 0
self._n_cnot = 0
self._n_pauli_trm_measures = 0
# Print options banner (should done for all algorithms).
self.print_options_banner()
######### SRQK #########
# Build S and H matricies
if(self._fast):
self._S, self._Hbar = self.build_qk_mats()
else:
raise ValueError("A realistice implementation of non-Trotterized SRQK is unavalable.")
# Set the condition number of QSD overlap
self._Scond = np.linalg.cond(self._S)
# Get eigenvalues and eigenvectors
self._eigenvalues, self._eigenvectors \
= canonical_geig_solve(self._S,
self._Hbar,
print_mats=self._verbose,
sort_ret_vals=True)
print('\n ==> QK eigenvalues <==')
print('----------------------------------------')
for i, val in enumerate(self._eigenvalues):
print(' root {} {:.8f} {:.8f}j'.format(i, np.real(val), np.imag(val)))
# Set ground state energy.
self._Egs = np.real(self._eigenvalues[0])
# Set target state energy.
if(self._target_root==0):
self._Ets = self._Egs
else:
self._Ets = np.real(self._eigenvalues[self._target_root])
######### SRQK #########
# Print summary banner (should done for all algorithms).
self.print_summary_banner()
# verify that required attributes were defined
# (should be called for all algorithms!)
self.verify_run()
def do_qlanczos(self):
""""""
n_lanczos_vecs = len(self._lanczos_vecs)
h_mat = np.zeros((n_lanczos_vecs, n_lanczos_vecs), dtype=complex)
s_mat = np.zeros((n_lanczos_vecs, n_lanczos_vecs), dtype=complex)
print('\n\n-----------------------------------------------------')
print(' Quantum Imaginary Time Lanczos ')
print('-----------------------------------------------------\n\n')
print(f"{'Beta':>7}{'k(S)':>7}{'E(Npar)':>19}")
print(
'-------------------------------------------------------------------------------'
)
if (self._print_summary_file):
f2 = open("lanczos_summary.dat", "w+", buffering=1)
f2.write(f"#{'Beta':>7}{'k(S)':>7}{'E(Npar)':>19}\n")
f2.write(
'#-------------------------------------------------------------------------------\n'
)
for m in range(n_lanczos_vecs):
for n in range(m + 1):
h_mat[m][n] = np.vdot(self._lanczos_vecs[m],
self._Hlanczos_vecs[n])
h_mat[n][m] = np.conj(h_mat[m][n])
s_mat[m][n] = np.vdot(self._lanczos_vecs[m],
self._lanczos_vecs[n])
s_mat[n][m] = np.conj(s_mat[m][n])
k = m + 1
evals, evecs = canonical_geig_solve(s_mat[0:k, 0:k],
h_mat[0:k, 0:k],
print_mats=False,
sort_ret_vals=True)
scond = np.linalg.cond(s_mat[0:k, 0:k])
print(
f'{m * self._lanczos_gap * self._db:7.3f} {scond:7.2e} {np.real(evals[0]):+15.9f} '
)
if (self._print_summary_file):
f2.write(
f'{m * self._lanczos_gap * self._db:7.3f} {scond:7.2e} {np.real(evals[0]):+15.9f} \n'
)
if (self._print_summary_file):
f2.close()
self._Egs_lanczos = evals[0]
def build_sa_qk_mats(self):
"""Returns the QK effective hamiltonain and overlap matrices in a basis
of spin adapted references.
"""
num_tot_basis = len(self._sa_ref_lst) * self._nstates_per_ref
h_mat = np.zeros((num_tot_basis,num_tot_basis), dtype=complex)
s_mat = np.zeros((num_tot_basis,num_tot_basis), dtype=complex)
omega_lst = []
Homega_lst = []
for i, ref in enumerate(self._sa_ref_lst):
for m in range(self._nstates_per_ref):
Um = qforte.Circuit()
phase1 = 1.0
if(m>0):
fact = (0.0-1.0j) * m * self._mr_dt
expn_op1, phase1 = trotterize(self._qb_ham, factor=fact, trotter_number=self._trotter_number)
Um.add(expn_op1)
QC = qforte.Computer(self._nqb)
state_prep_lst = []
for term in ref:
coeff = term[0]
det = term[1]
idx = ref_to_basis_idx(det)
state = qforte.QubitBasis(idx)
state_prep_lst.append( (state, coeff) )
QC.set_state(state_prep_lst)
QC.apply_circuit(Um)
QC.apply_constant(phase1)
omega_lst.append(np.asarray(QC.get_coeff_vec(), dtype=complex))
QC.apply_operator(self._qb_ham)
Homega_lst.append(np.asarray(QC.get_coeff_vec(), dtype=complex))
if(self._diagonalize_each_step):
print('\n\n')
print(f"{'k(S)':>7}{'E(Npar)':>19}{'N(params)':>14}{'N(CNOT)':>18}{'N(measure)':>20}")
print('-------------------------------------------------------------------------------')
# TODO (opt): add this to previous loop
for p in range(num_tot_basis):
for q in range(p, num_tot_basis):
h_mat[p][q] = np.vdot(omega_lst[p], Homega_lst[q])
h_mat[q][p] = np.conj(h_mat[p][q])
s_mat[p][q] = np.vdot(omega_lst[p], omega_lst[q])
s_mat[q][p] = np.conj(s_mat[p][q])
if (self._diagonalize_each_step):
# TODO (cleanup): have this print to a separate file
evals, evecs = canonical_geig_solve(s_mat[0:p+1, 0:p+1],
h_mat[0:p+1, 0:p+1],
print_mats=False,
sort_ret_vals=True)
scond = np.linalg.cond(s_mat[0:p+1, 0:p+1])
cs_str = '{:.2e}'.format(scond)
k = p+1
self._n_classical_params = k
if(k==1):
self._n_cnot = self._srqk._n_cnot
else:
self._n_cnot = 2 * Um.get_num_cnots()
self._n_pauli_trm_measures = k * self._Nl + self._srqk._n_pauli_trm_measures
self._n_pauli_trm_measures += k * (k-1) * self._Nl
self._n_pauli_trm_measures += k * (k-1)
print(f' {scond:7.2e} {np.real(evals[self._target_root]):+15.9f} {self._n_classical_params:8} {self._n_cnot:10} {self._n_pauli_trm_measures:12}')
return s_mat, h_mat
def build_qk_mats(self):
num_tot_basis = len(self._single_det_refs) * self._nstates_per_ref
h_mat = np.zeros((num_tot_basis,num_tot_basis), dtype=complex)
s_mat = np.zeros((num_tot_basis,num_tot_basis), dtype=complex)
# TODO (opt): make numpy arrays.
omega_lst = []
Homega_lst = []
for i, ref in enumerate(self._single_det_refs):
for m in range(self._nstates_per_ref):
# NOTE: do NOT use Uprep here (is determinant specific).
Um = qforte.Circuit()
for j in range(self._nqb):
if ref[j] == 1:
Um.add(qforte.gate('X', j, j))
phase1 = 1.0
if(m>0):
fact = (0.0-1.0j) * m * self._mr_dt
expn_op1, phase1 = trotterize(self._qb_ham, factor=fact, trotter_number=self._trotter_number)
Um.add(expn_op1)
QC = qforte.Computer(self._nqb)
QC.apply_circuit(Um)
QC.apply_constant(phase1)
omega_lst.append(np.asarray(QC.get_coeff_vec(), dtype=complex))
QC.apply_operator(self._qb_ham)
Homega_lst.append(np.asarray(QC.get_coeff_vec(), dtype=complex))
if(self._diagonalize_each_step):
print('\n\n')
print(f"{'k(S)':>7}{'E(Npar)':>19}{'N(params)':>14}{'N(CNOT)':>18}{'N(measure)':>20}")
print('-------------------------------------------------------------------------------')
for p in range(num_tot_basis):
for q in range(p, num_tot_basis):
h_mat[p][q] = np.vdot(omega_lst[p], Homega_lst[q])
h_mat[q][p] = np.conj(h_mat[p][q])
s_mat[p][q] = np.vdot(omega_lst[p], omega_lst[q])
s_mat[q][p] = np.conj(s_mat[p][q])
if (self._diagonalize_each_step):
# TODO (cleanup): have this print to a separate file
evals, evecs = canonical_geig_solve(s_mat[0:p+1, 0:p+1],
h_mat[0:p+1, 0:p+1],
print_mats=False,
sort_ret_vals=True)
scond = np.linalg.cond(s_mat[0:p+1, 0:p+1])
cs_str = '{:.2e}'.format(scond)
k = p+1
self._n_classical_params = k
if(k==1):
self._n_cnot = self._srqk._n_cnot
else:
self._n_cnot = 2 * Um.get_num_cnots()
self._n_pauli_trm_measures = k * self._Nl + self._srqk._n_pauli_trm_measures
self._n_pauli_trm_measures += k * (k-1) * self._Nl
self._n_pauli_trm_measures += k * (k-1)
print(f' {scond:7.2e} {np.real(evals[self._target_root]):+15.9f} {self._n_classical_params:8} {self._n_cnot:10} {self._n_pauli_trm_measures:12}')
return s_mat, h_mat
def run(self,
d=2,
s=3,
mr_dt=0.5,
target_root=0,
reference_generator='SRQK',
use_phase_based_selection=False,
use_spin_adapted_refs=True,
s_o=4,
dt_o=0.25,
trotter_order_o=1,
trotter_number_o=1,
diagonalize_each_step=True
):
self._d = d
self._s = s
self._nstates_per_ref = s+1
self._nstates = d*(s+1)
self._mr_dt = mr_dt
self._target_root = target_root
self._reference_generator = reference_generator
self._use_phase_based_selection = use_phase_based_selection
self._use_spin_adapted_refs = use_spin_adapted_refs
self._s_o = s_o
self._ninitial_states = s_o + 1
self._dt_o = dt_o
self._trotter_order_o = trotter_order_o
self._trotter_number_o = trotter_number_o
self._diagonalize_each_step=diagonalize_each_step
if(self._state_prep_type != 'occupation_list'):
raise ValueError("MRSQK implementation can only handle occupation_list reference.")
# Print options banner (should done for all algorithms).
self.print_options_banner()
######### MRSQK #########
# 1. Build the reference wavefunctions.
if(reference_generator=='SRQK'):
print('\n ==> Beginning SRQK for reference selection.')
self._srqk = SRQK(self._sys,
self._ref,
trotter_order=self._trotter_order_o,
trotter_number=self._trotter_number_o)
self._srqk.run(s=self._s_o,
dt=self._dt_o)
self._n_classical_params = self._srqk._n_classical_params
self._n_cnot = self._srqk._n_cnot
self._n_pauli_trm_measures = self._srqk._n_pauli_trm_measures
self.build_refs_from_srqk()
print('\n ==> SRQK reference selection complete.')
elif(reference_generator=='ACI'):
raise NotImplementedError('ACI reference generation not yet available in qforte.')
print('\n ==> Beginning ACI for reference selction.')
print('\n ==> ACI reference selction complete.')
else:
raise ValueError("Incorrect value passed for reference_generator, can be 'SRQK' or 'ACI'.")
# 2. Build the S and H matrices.
# Build S and H matricies
if(self._fast):
if(self._use_spin_adapted_refs):
self._S, self._Hbar = self.build_sa_qk_mats()
else:
self._S, self._Hbar = self.build_qk_mats()
else:
self._S, self._Hbar = self.build_qk_mats_realistic()
# Set the condition number of QSD overlap
self._Scond = np.linalg.cond(self._S)
# 3. Solve the generalized eigenproblem
# Get eigenvalues and eigenvectors
self._eigenvalues, self._eigenvectors \
= canonical_geig_solve(self._S,
self._Hbar,
print_mats=self._verbose,
sort_ret_vals=True)
# 4. Report and set results.
print('\n ==> MRSQK eigenvalues <==')
print('----------------------------------------')
for i, val in enumerate(self._eigenvalues):
print(' root {} {:.8f} {:.8f}j'.format(i, np.real(val), np.imag(val)))
# Set ground state energy.
self._Egs = np.real(self._eigenvalues[0])
# Set target state energy.
if(self._target_root==0):
self._Ets = self._Egs
else:
self._Ets = np.real(self._eigenvalues[self._target_root])
self._n_classical_params = self._nstates
# diagonal terms of Hbar
if(reference_generator=='SRQK'):
self._n_pauli_trm_measures = self._nstates * self._Nl + self._srqk._n_pauli_trm_measures
else:
raise ValueError('Can only count number of paulit term measurements when using SRQK.')
# off-diagonal of Hbar (<X> and <Y> of Hadamard test)
self._n_pauli_trm_measures += self._nstates*(self._nstates-1) * self._Nl
# off-diagonal of S (<X> and <Y> of Hadamard test)
self._n_pauli_trm_measures += self._nstates*(self._nstates-1)
######### MRSQK #########
# Print summary banner (should done for all algorithms).
self.print_summary_banner()
# verify that required attributes were defined
# (should be called for all algorithms!)
self.verify_run()
def build_sa_qk_mats(self):
# TODO (cleanup): imporve/update docs
"""Returns matrices P and Q with dimension
(nstates_per_ref * len(ref_lst) X nstates_per_ref * len(ref_lst))
based on the evolution of two unitary operators Um = exp(-i * m * dt * H)
and Un = exp(-i * n * dt *H).
This is done for all spin adapted refrerences |Phi_K> in ref_lst,
with (Q) and without (P) measuring with respect to the operator H.
Elements P_mn are given by <Phi_I| Um^dag Un | Phi_J>.
Elements Q_mn are given by <Phi_I| Um^dag H Un | Phi_J>.
This function builds P and Q in an efficient manor and gives the same result
as M built from 'matrix_element', but is unphysical for a quantum computer.
Arguments
---------
ref_lst : list of lists
A list containing all of the spin adapted references |Phi_K> to perfrom evolutions on.
Is specifically a list of lists of pairs containing coefficient vales
and a lists pertaning to single determinants.
As an example,
ref_lst = [ [ (1.0, [1,1,0,0]) ], [ (0.7071, [0,1,1,0]), (0.7071, [1,0,0,1]) ] ].
nstates_per_ref : int
The number of Krylov basis states to generate for each reference.
dt_lst : list
List of time steps to use for each reference (ususally the same for
all references).
H : QuantumOperator
The operator to time evolove and measure with respect to
(usually the Hamiltonain).
nqubits : int
The number of qubits
trot_number : int
The number of trotter steps (m) to perform when approximating the matrix
exponentials (Um or Un). For the exponential of two non commuting terms
e^(A + B), the approximate operator C(m) = (e^(A/m) * e^(B/m))^m is
exact in the infinite m limit.
Returns
-------
s_mat : ndarray
A numpy array containing the elements P_mn
h_mat : ndarray
A numpy array containing the elements Q_mn
"""
num_tot_basis = len(self._sa_ref_lst) * self._nstates_per_ref
h_mat = np.zeros((num_tot_basis,num_tot_basis), dtype=complex)
s_mat = np.zeros((num_tot_basis,num_tot_basis), dtype=complex)
omega_lst = []
Homega_lst = []
for i, ref in enumerate(self._sa_ref_lst):
for m in range(self._nstates_per_ref):
# TODO (cleanup): will need to consider gate count for this part.
Um = qforte.QuantumCircuit()
phase1 = 1.0
if(m>0):
fact = (0.0-1.0j) * m * self._mr_dt
expn_op1, phase1 = trotterize(self._qb_ham, factor=fact, trotter_number=self._trotter_number)
Um.add_circuit(expn_op1)
QC = qforte.QuantumComputer(self._nqb)
state_prep_lst = []
for term in ref:
coeff = term[0]
det = term[1]
idx = ref_to_basis_idx(det)
state = qforte.QuantumBasis(idx)
state_prep_lst.append( (state, coeff) )
QC.set_state(state_prep_lst)
QC.apply_circuit(Um)
QC.apply_constant(phase1)
omega_lst.append(np.asarray(QC.get_coeff_vec(), dtype=complex))
QC.apply_operator(self._qb_ham)
Homega_lst.append(np.asarray(QC.get_coeff_vec(), dtype=complex))
if(self._diagonalize_each_step):
print('\n\n')
print(f"{'k(S)':>7}{'E(Npar)':>19}{'N(params)':>14}{'N(CNOT)':>18}{'N(measure)':>20}")
print('-------------------------------------------------------------------------------')
# TODO (opt): add this to previous loop
for p in range(num_tot_basis):
for q in range(p, num_tot_basis):
h_mat[p][q] = np.vdot(omega_lst[p], Homega_lst[q])
h_mat[q][p] = np.conj(h_mat[p][q])
s_mat[p][q] = np.vdot(omega_lst[p], omega_lst[q])
s_mat[q][p] = np.conj(s_mat[p][q])
if (self._diagonalize_each_step):
# TODO (cleanup): have this print to a separate file
evals, evecs = canonical_geig_solve(s_mat[0:p+1, 0:p+1],
h_mat[0:p+1, 0:p+1],
print_mats=False,
sort_ret_vals=True)
scond = np.linalg.cond(s_mat[0:p+1, 0:p+1])
cs_str = '{:.2e}'.format(scond)
k = p+1
self._n_classical_params = k
if(k==1):
self._n_cnot = self._srqk._n_cnot
else:
self._n_cnot = 2 * Um.get_num_cnots()
self._n_pauli_trm_measures = k * self._Nl + self._srqk._n_pauli_trm_measures
self._n_pauli_trm_measures += k * (k-1) * self._Nl
self._n_pauli_trm_measures += k * (k-1)
print(f' {scond:7.2e} {np.real(evals[self._target_root]):+15.9f} {self._n_classical_params:8} {self._n_cnot:10} {self._n_pauli_trm_measures:12}')
return s_mat, h_mat
def run(self,
d=2,
s=3,
mr_dt=0.5,
target_root=0,
reference_generator='SRQK',
use_phase_based_selection=False,
use_spin_adapted_refs=True,
s_o=4,
dt_o=0.25,
trotter_order_o=1,
trotter_number_o=1,
diagonalize_each_step=True
):
"""
_d : int
The number of reference states.
_diagonalize_each_step : bool
For diagnostic purposes, should the eigenvalue of the target root of the quantum Krylov subspace
be printed after each new unitary? We recommend passing an s so the change in the eigenvalue is
small.
_ninitial_states : bool
_nstates : int
The number of states
_nstates_per_ref : int
The number of states for a generated reference.
_reference_generator : {"SRQK"}
Specifies an algorithm to choose the reference state.
_s : int
The greatest m to use in unitaries
_target_root : int
Which root of the quantum Krylov subspace should be taken?
_use_phase_based_selection : bool
_use_spin_adapted_refs : bool
SRQK Reference Specific Keywords
_dt_o : float
dt for SRQK.
_s_o : int
s for SRQK.
_trotter_number_o : int
The number of Trotter steps to be used in the SRQK algorithm.
_trotter_order_o : int
The operator ordering to be used in the Trotter product.
"""
self._d = d
self._s = s
self._nstates_per_ref = s+1
self._nstates = d*(s+1)
self._mr_dt = mr_dt
self._target_root = target_root
self._reference_generator = reference_generator
self._use_phase_based_selection = use_phase_based_selection
self._use_spin_adapted_refs = use_spin_adapted_refs
self._s_o = s_o
self._ninitial_states = s_o + 1
self._dt_o = dt_o
self._trotter_order_o = trotter_order_o
self._trotter_number_o = trotter_number_o
self._diagonalize_each_step=diagonalize_each_step
# Print options banner (should done for all algorithms).
self.print_options_banner()
######### MRSQK #########
# 1. Build the reference wavefunctions.
if(reference_generator=='SRQK'):
print('\n ==> Beginning SRQK for reference selection.')
self._srqk = SRQK(self._sys,
self._ref,
trotter_order=self._trotter_order_o,
trotter_number=self._trotter_number_o)
self._srqk.run(s=self._s_o,
dt=self._dt_o)
self._n_classical_params = self._srqk._n_classical_params
self._n_cnot = self._srqk._n_cnot
self._n_pauli_trm_measures = self._srqk._n_pauli_trm_measures
self.build_refs_from_srqk()
print('\n ==> SRQK reference selection complete.')
elif(reference_generator=='ACI'):
raise NotImplementedError('ACI reference generation not yet available in qforte.')
print('\n ==> Beginning ACI for reference selction.')
print('\n ==> ACI reference selction complete.')
else:
raise ValueError("Incorrect value passed for reference_generator, can be 'SRQK' or 'ACI'.")
# 2. Build the S and H matrices.
# Build S and H matricies
if(self._fast):
if(self._use_spin_adapted_refs):
self._S, self._Hbar = self.build_sa_qk_mats()
else:
self._S, self._Hbar = self.build_qk_mats()
else:
self._S, self._Hbar = self.build_qk_mats_realistic()
# Set the condition number of QSD overlap
self._Scond = np.linalg.cond(self._S)
# 3. Solve the generalized eigenproblem
# Get eigenvalues and eigenvectors
self._eigenvalues, self._eigenvectors \
= canonical_geig_solve(self._S,
self._Hbar,
print_mats=self._verbose,
sort_ret_vals=True)
# 4. Report and set results.
print('\n ==> MRSQK eigenvalues <==')
print('----------------------------------------')
for i, val in enumerate(self._eigenvalues):
print(' root {} {:.8f} {:.8f}j'.format(i, np.real(val), np.imag(val)))
# Set ground state energy.
self._Egs = np.real(self._eigenvalues[0])
# Set target state energy.
if(self._target_root==0):
self._Ets = self._Egs
else:
self._Ets = np.real(self._eigenvalues[self._target_root])
self._n_classical_params = self._nstates
# diagonal terms of Hbar
if(reference_generator=='SRQK'):
self._n_pauli_trm_measures = self._nstates * self._Nl + self._srqk._n_pauli_trm_measures
else:
raise ValueError('Can only count number of paulit term measurements when using SRQK.')
# off-diagonal of Hbar (<X> and <Y> of Hadamard test)
self._n_pauli_trm_measures += self._nstates*(self._nstates-1) * self._Nl
# off-diagonal of S (<X> and <Y> of Hadamard test)
self._n_pauli_trm_measures += self._nstates*(self._nstates-1)
######### MRSQK #########
# Print summary banner (should done for all algorithms).
self.print_summary_banner()
# verify that required attributes were defined
# (should be called for all algorithms!)
self.verify_run()
def build_qk_mats(self):
"""Returns matrices S and H needed for the QK algorithm using the Trotterized
form of the unitary operators U_n = exp(-i n dt H)
The mathematical operations of this function are unphysical for a quantum
computer, but efficient for a simulator.
Returns
-------
s_mat : ndarray
A numpy array containing the elements S_mn = <Phi | Um^dag Un | Phi>.
_nstates by _nstates
h_mat : ndarray
A numpy array containing the elements H_mn = <Phi | Um^dag H Un | Phi>
_nstates by _nstates
"""
h_mat = np.zeros((self._nstates,self._nstates), dtype=complex)
s_mat = np.zeros((self._nstates,self._nstates), dtype=complex)
# Store these vectors for the aid of MRSQK
self._omega_lst = []
Homega_lst = []
if(self._diagonalize_each_step):
print('\n\n')
print(f"{'k(S)':>7}{'E(Npar)':>19}{'N(params)':>14}{'N(CNOT)':>18}{'N(measure)':>20}")
print('-------------------------------------------------------------------------------')
if (self._print_summary_file):
f = open("summary.dat", "w+", buffering=1)
f.write(f"#{'k(S)':>7}{'E(Npar)':>19}{'N(params)':>14}{'N(CNOT)':>18}{'N(measure)':>20}\n")
f.write('#-------------------------------------------------------------------------------\n')
Hsp = get_scipy_csc_from_op(self._qb_ham, -1.0j)
QC = qforte.Computer(self._nqb)
QC.apply_circuit(self._Uprep)
# get the time evolution vectors
psi_t_vecs = apply_time_evolution_op(QC, Hsp, self._dt, self._nstates)
for m in range(self._nstates):
# # Compute U_m |φ>
QC = qforte.Computer(self._nqb)
QC.set_coeff_vec(psi_t_vecs[m])
self._omega_lst.append(np.asarray(QC.get_coeff_vec(), dtype=complex))
# Compute H U_m |φ>
QC.apply_operator(self._qb_ham)
Homega_lst.append(np.asarray(QC.get_coeff_vec(), dtype=complex))
# Compute S_mn = <φ| U_m^\dagger U_n |φ> and H_mn = <φ| U_m^\dagger H U_n |φ>
for n in range(len(self._omega_lst)):
h_mat[m][n] = np.vdot(self._omega_lst[m], Homega_lst[n])
h_mat[n][m] = np.conj(h_mat[m][n])
s_mat[m][n] = np.vdot(self._omega_lst[m], self._omega_lst[n])
s_mat[n][m] = np.conj(s_mat[m][n])
if (self._diagonalize_each_step):
# TODO (cleanup): have this print to a separate file
k = m+1
evals, evecs = canonical_geig_solve(s_mat[0:k, 0:k],
h_mat[0:k, 0:k],
print_mats=False,
sort_ret_vals=True)
scond = np.linalg.cond(s_mat[0:k, 0:k])
self._n_classical_params = k
self._n_cnot = 0
self._n_pauli_trm_measures = k * self._Nl
self._n_pauli_trm_measures += k * (k-1) * self._Nl
self._n_pauli_trm_measures += k * (k-1)
print(f' {scond:7.2e} {np.real(evals[self._target_root]):+15.9f} {self._n_classical_params:8} {0:10} {self._n_pauli_trm_measures:12}')
if (self._print_summary_file):
f.write(f' {scond:7.2e} {np.real(evals[self._target_root]):+15.9f} {self._n_classical_params:8} {0:10} {self._n_pauli_trm_measures:12}\n')
if (self._diagonalize_each_step and self._print_summary_file):
f.close()
self._n_classical_params = self._nstates
self._n_cnot = 0
# diagonal terms of Hbar
self._n_pauli_trm_measures = self._nstates * self._Nl
# off-diagonal of Hbar (<X> and <Y> of Hadamard test)
self._n_pauli_trm_measures += self._nstates*(self._nstates-1) * self._Nl
# off-diagonal of S (<X> and <Y> of Hadamard test)
self._n_pauli_trm_measures += self._nstates*(self._nstates-1)
return s_mat, h_mat
def run(self, s=3, dt=0.5, target_root=0, diagonalize_each_step=True):
"""
Construct a reference state for the MRSQK algorithm as some root of the Hamiltonian in the space
of H U_n φ where U_m = exp(-i m dt H) and φ a single determinant.
_diagonalize_each_step : bool
For diagnostic purposes, should the eigenvalue of the target root of the quantum Krylov subspace
be printed after each new unitary? We recommend passing an s so the change in the eigenvalue is
small.
_dt : float
The dt used in the unitaries
_nstates : int
The number of states
_s : int
The greatest m to use in unitaries
_target_root : int
Which root of the quantum Krylov subspace should be taken?
"""
self._s = s
self._nstates = s + 1
self._dt = dt
self._target_root = target_root
self._diagonalize_each_step = diagonalize_each_step
self._n_classical_params = 0
self._n_cnot = 0
self._n_pauli_trm_measures = 0
# Print options banner (should done for all algorithms).
self.print_options_banner()
######### SRQK #########
# Build S and H matricies
if (self._fast):
self._S, self._Hbar = self.build_qk_mats()
else:
self._S, self._Hbar = self.build_qk_mats_realistic()
# Set the condition number of QSD overlap
self._Scond = np.linalg.cond(self._S)
# Get eigenvalues and eigenvectors
self._eigenvalues, self._eigenvectors \
= canonical_geig_solve(self._S,
self._Hbar,
print_mats=self._verbose,
sort_ret_vals=True)
print('\n ==> QK eigenvalues <==')
print('----------------------------------------')
for i, val in enumerate(self._eigenvalues):
print(' root {} {:.8f} {:.8f}j'.format(
i, np.real(val), np.imag(val)))
# Set ground state energy.
self._Egs = np.real(self._eigenvalues[0])
# Set target state energy.
if (self._target_root == 0):
self._Ets = self._Egs
else:
self._Ets = np.real(self._eigenvalues[self._target_root])
######### SRQK #########
# Print summary banner (should done for all algorithms).
self.print_summary_banner()
# verify that required attributes were defined
# (should be called for all algorithms!)
self.verify_run()