Move initialization of kernel params out of hamlib, put into kernel_draw

Fix minor issue with printing of inverse circuit for method 3

hamlib/qiskit/hamlib_simulation_benchmark.py

@@ -1,15 +1,14 @@
 '''
 Hamiltonian Simulation Benchmark Program - Qiskit
 (C) Quantum Economic Development Consortium (QED-C) 2024.
-'''
 
-'''
 This program benchmarks Hamiltonian simulation using Qiskit. 
 The central function is the `run()` method, which orchestrates the entire benchmarking process.
 
 HamiltonianSimulation forms the trotterized circuit used in the benchmark.
 
-HamiltonianSimulationExact runs a classical calculation that perfectly simulates hamiltonian evolution, although it does not scale well. 
+HamiltonianSimulationExact runs a classical calculation that 
+perfectly simulates hamiltonian evolution, although it does not scale well. 
 '''
 
 import json
@@ -27,7 +26,7 @@
 
 import hamlib_simulation_kernel
 from hamlib_simulation_kernel import HamiltonianSimulation, kernel_draw, get_valid_qubits
-from hamlib_utils import create_full_filenames, construct_dataset_name, set_default_parameter_values
+from hamlib_utils import create_full_filenames, construct_dataset_name
 from hamiltonian_simulation_exact import HamiltonianSimulationExact, HamiltonianSimulationExact_Noiseless
 
 
@@ -121,7 +120,7 @@ def analyze_and_print_result(qc, result, num_qubits: int,
         ts = time.time()
         correct_dist = HamiltonianSimulationExact_Noiseless(n_spins=num_qubits,init_state=init_state)
         if verbose:
-            print(f"... noiseless simulation for expected distribution time = {round((time.time() - ts), 3)} sec") 
+            print(f"... noiseless simulation for expected distribution time = {round((time.time() - ts), 3)} sec")
 
     elif method == 2:
         if verbose:
@@ -241,7 +240,7 @@ def run(min_qubits: int = 2, max_qubits: int = 8, max_circuits: int = 1,
         return
 
     # Set default parameter values for the hamiltonians
-    set_default_parameter_values(hamlib_simulation_kernel.filename)
+    hamlib_simulation_kernel.set_default_parameter_values(hamlib_simulation_kernel.filename)
 
     # assume default init_state if not given
     if init_state == None:

hamlib/qiskit/hamlib_simulation_kernel.py

@@ -40,6 +40,55 @@
 
 from hamlib_utils import process_hamiltonian_file, needs_normalization, normalize_data_format, parse_hamiltonian_to_sparsepauliop, determine_qubit_count
 
+def set_default_parameter_values(filename):
+    """
+    Set defaults for the parameters that are relevant to the specific Hamiltonian
+    """
+
+    global global_U, global_enc, global_ratio, global_rinst, global_h, global_pbc_val
+
+    if filename == 'tfim.hdf5' or filename == 'heis.hdf5':
+        if global_h == None:
+            global_h = 0.1
+        if global_pbc_val == None:
+            global_pbc_val = 'nonpbc'
+        global_U = None
+        global_enc = None
+        global_ratio = None
+        global_rinst = None
+    elif filename == 'random_max3sat-hams.hdf5':
+        if global_ratio == None:
+            global_ratio = 2
+        if global_rinst == None:
+            global_rinst = '00'
+        global_U = None
+        global_enc = None
+        global_h = None
+        global_pbc_val = None
+    elif filename == 'FH_D-1.hdf5':
+        if global_U == None:
+            global_U = 0
+        if global_enc == None:
+            global_enc = 'bk'
+        if global_pbc_val == None:
+            global_pbc_val = 'nonpbc'
+        global_ratio = None
+        global_rinst = None
+        global_h = None
+    elif filename == 'BH_D-1_d-4.hdf5':
+        if global_U == None:
+            global_U = 2
+        if global_enc == None:
+            global_enc = 'gray'
+        if global_pbc_val == None:
+            global_pbc_val = 'nonpbc'
+        global_ratio = None
+        global_rinst = None
+        global_h = None
+    else:
+        print("No such hamiltonian is available.")
+
+
 def process_data(data):
     """
     Process the given data to construct a Hamiltonian in the form of a SparsePauliOp and determine the number of qubits.
@@ -232,9 +281,11 @@ def create_circuit(n_spins: int, time: float = 1, num_trotter_steps: int = 5, me
         # Append K Trotter steps of inverse, if method 3
         inv = None
         if method == 3: 
-            INV_ = inv = evo.inverse()
+            inv = evo.inverse()
             inv.name = "e^iHt"
             circuit = create_trotter_steps(num_trotter_steps, inv, operator, circuit)
+            if n_spins <= 6:
+                INV_ = inv
 
         circuit.measure_all()
         return circuit, hamiltonian, evo
@@ -346,16 +397,12 @@ def kernel_draw(hamiltonian: str = "hamlib", use_XX_YY_ZZ_gates: bool = False, m
         # create a small circuit, just to display this inverse evolution subcircuit structure        
         if INV_ is not None:                       
             print("  Inverse Evolution Operator (e^iHt) = Inverse of Above Circuit")
-            '''  DEVNOTE: This fails on some systems with an error about mismatch of Q and C widths
-            '''
             try:
                 qctt = QuantumCircuit(QC_.num_qubits)
                 qctt.append(INV_, range(QC_.num_qubits))
                 print(transpile(qctt, optimization_level=3))
             except:
                 print(f"  WARNING: cannot display inverse circuit.")
-
-
     else:
         print("  ... circuit too large!")
 

hamlib/qiskit/hamlib_utils.py

@@ -13,7 +13,6 @@
 import requests
 import zipfile
 import json
-import hamlib_simulation_kernel
 
 verbose = False
 
@@ -42,48 +41,6 @@ def create_full_filenames(hamiltonian_name):
     else:
         return hamiltonian_name + '.hdf5'
 
-def set_default_parameter_values(filename):
-    if filename == 'tfim.hdf5' or filename == 'heis.hdf5':
-        if hamlib_simulation_kernel.global_h == None:
-            hamlib_simulation_kernel.global_h = 0.1
-        if hamlib_simulation_kernel.global_pbc_val == None:
-            hamlib_simulation_kernel.global_pbc_val = 'nonpbc'
-        hamlib_simulation_kernel.global_U = None
-        hamlib_simulation_kernel.global_enc = None
-        hamlib_simulation_kernel.global_ratio = None
-        hamlib_simulation_kernel.global_rinst = None
-    elif filename == 'random_max3sat-hams.hdf5':
-        if hamlib_simulation_kernel.global_ratio == None:
-            hamlib_simulation_kernel.global_ratio = 2
-        if hamlib_simulation_kernel.global_rinst == None:
-            hamlib_simulation_kernel.global_rinst = '00'
-        hamlib_simulation_kernel.global_U = None
-        hamlib_simulation_kernel.global_enc = None
-        hamlib_simulation_kernel.global_h = None
-        hamlib_simulation_kernel.global_pbc_val = None
-    elif filename == 'FH_D-1.hdf5':
-        if hamlib_simulation_kernel.global_U == None:
-            hamlib_simulation_kernel.global_U = 0
-        if hamlib_simulation_kernel.global_enc == None:
-            hamlib_simulation_kernel.global_enc = 'bk'
-        if hamlib_simulation_kernel.global_pbc_val == None:
-            hamlib_simulation_kernel.global_pbc_val = 'nonpbc'
-        hamlib_simulation_kernel.global_ratio = None
-        hamlib_simulation_kernel.global_rinst = None
-        hamlib_simulation_kernel.global_h = None
-    elif filename == 'BH_D-1_d-4.hdf5':
-        if hamlib_simulation_kernel.global_U == None:
-            hamlib_simulation_kernel.global_U = 2
-        if hamlib_simulation_kernel.global_enc == None:
-            hamlib_simulation_kernel.global_enc = 'gray'
-        if hamlib_simulation_kernel.global_pbc_val == None:
-            hamlib_simulation_kernel.global_pbc_val = 'nonpbc'
-        hamlib_simulation_kernel.global_ratio = None
-        hamlib_simulation_kernel.global_rinst = None
-        hamlib_simulation_kernel.global_h = None
-    else:
-        print("No such hamiltonian is available.")
-
 def extract_dataset_hdf5(filename, dataset_name):
     """
     Extract a dataset from an HDF5 file.