WIP: Add three band HTSC instance and fix t3 terms (#38)

* Add three band HTSC instance and fix t3 terms * Updated pylint badge * Add three band script; Fix one and two band scripts * Add value and repetition fields to HTSC scripts * made sure to use phase_offset in gsee function call * Updated pylint badge * typo fixes to HSTC notebook * fixed test suite for fermihubbard --------- Co-authored-by: github-actions <41898282+github-actions[bot]@users.noreply.github.com> Co-authored-by: Jonhas Colina <jonhas@lanl.gov>
lanl-ansi · May 27, 2024 · b91b39c · b91b39c
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diff --git a/README.md b/README.md
@@ -1,4 +1,4 @@
-![pylint](https://img.shields.io/badge/PyLint-9.52-yellow?logo=python&logoColor=white)
+![pylint](https://img.shields.io/badge/PyLint-9.45-yellow?logo=python&logoColor=white)
 # Quantum Computing Application Specifications
 
 Documentation of Applications for Quantum Computers

diff --git a/notebooks/HighTemperatureSuperConductorExample.ipynb b/notebooks/HighTemperatureSuperConductorExample.ipynb
diff --git a/notebooks/pdfs/HighTemperatureSuperConductorExample.pdf b/notebooks/pdfs/HighTemperatureSuperConductorExample.pdf
diff --git a/scripts/HTSC-one-band-RE.py b/scripts/HTSC-one-band-RE.py
@@ -1,4 +1,5 @@
 #!/usr/bin/env python
+
 import os
 import argparse
 import time
@@ -7,6 +8,7 @@
 import math
 from pyLIQTR.PhaseEstimation.pe import PhaseEstimation
 from networkx import get_node_attributes, draw, draw_networkx_edge_labels
+from qca.utils.algo_utils import gsee_resource_estimation
 from qca.utils.utils import circuit_estimate, EstimateMetaData
 from qca.utils.hamiltonian_utils import generate_two_orbital_nx, nx_to_two_orbital_hamiltonian
 
@@ -38,7 +40,7 @@ def main(args):
     t = 2*np.pi/omega
     phase_offset = E_max*t
 
-    args = {
+    gsee_args = {
         'trotterize' : True,
         'mol_ham'    : ham,
         'ev_time'    : t,
@@ -56,33 +58,23 @@ def main(args):
         category='scientific',
         size=f'{lattice_size}x{lattice_size}',
         task='Ground State Energy Estimation',
+        value_per_circuit=value,
+        repetitions_per_application=repetitions,
         implementations=f'GSEE, evolution_time={t}, bits_precision={bits_precision}, trotter_order={trotter_order}',
     )
 
-    t0 = time.perf_counter()
-    gse_inst = PhaseEstimation(
-        precision_order=1, #actual precision bits accounted as scaling factors in the resource estimate
-        init_state=init_state,
-        phase_offset=phase_offset,
-        include_classical_bits=False, # Do this so print to openqasm works
-        kwargs=args)
-    gse_inst.generate_circuit()
-    t1 = time.perf_counter()
-    print(f'One band GSEE time to generate high level Circuit: {t1 - t0}')
-
-    gse_circuit = gse_inst.pe_circuit
-
     print('Estimating one_band')
     t0 = time.perf_counter()
-    estimate = circuit_estimate(
-        circuit=gse_circuit,
-        metadata = metadata,
-        outdir=directory,
-        circuit_name=name,
-        write_circuits=circuit_write,
-        bits_precision=bits_precision,
-        numsteps=trotter_steps
-    )
+    estimate = gsee_resource_estimation(
+            outdir=directory,
+            numsteps=trotter_steps,
+            gsee_args=gsee_args,
+            init_state=init_state,
+            precision_order=1,
+            bits_precision=bits_precision,
+            circuit_name=name,
+            metadata=metadata,
+            write_circuits=args.circuit_write)
     t1 = time.perf_counter()
     print(f'Time to estimate one_band: {t1-t0}')
     return estimate

diff --git a/scripts/HTSC-three-band-RE.py b/scripts/HTSC-three-band-RE.py
@@ -0,0 +1,121 @@
+#!/usr/bin/env python
+
+import os
+import argparse
+import time
+import openfermion as of
+import numpy as np
+import math
+from pyLIQTR.PhaseEstimation.pe import PhaseEstimation
+from networkx import get_node_attributes, draw, draw_networkx_edge_labels
+from qca.utils.algo_utils import gsee_resource_estimation
+from qca.utils.utils import circuit_estimate, EstimateMetaData
+from qca.utils.hamiltonian_utils import generate_three_orbital_nx, nx_to_three_orbital_hamiltonian
+
+## Three band
+
+def main(args):
+    t1 = args.param_t1
+    t2 = args.param_t2
+    t3 = args.param_t3
+    t4 = args.param_t4
+    t5 = args.param_t5
+    t6 = args.param_t6
+    t7 = args.param_t7
+    t8 = args.param_t8
+    mu = args.param_mu
+    delta = args.param_delta
+
+    trotter_steps = args.trotter_steps
+    trotter_order = args.trotter_order
+
+    lattice_size = args.lattice_size
+
+    value = args.value
+    repetitions = args.repetitions
+    directory = args.directory
+    name = args.name
+
+    bits_precision = estimate_bits_precision(args.error_precision)
+    g = generate_three_orbital_nx(lattice_size,lattice_size)
+    n_qubits = len(g)
+
+    ham = nx_to_three_orbital_hamiltonian(g,t1,t2,t3,t4,t5,t6,t7,t8,mu,delta)
+
+    E_min = -len(ham.terms) * max(abs(t1), abs(t2), abs(t3), abs(t4), abs(mu))
+    E_max = 0
+    omega = E_max-E_min
+    t = 2*np.pi/omega
+    phase_offset = E_max*t
+
+    init_state = [0] * n_qubits
+
+    gsee_args = {
+        'trotterize' : True,
+        'mol_ham'    : ham,
+        'ev_time'    : t,
+        'trot_ord'   : trotter_order,
+        'trot_num'   : 1 #Accounted for in a scaling argument later
+    }
+
+
+    print('starting')
+
+    metadata = EstimateMetaData(
+        id=time.time_ns(),
+        name=name,
+        category='scientific',
+        size=f'{lattice_size}x{lattice_size}',
+        task='Ground State Energy Estimation',
+        value_per_circuit=value,
+        repetitions_per_application=repetitions,
+        implementations=f'GSEE, evolution_time={t}, bits_precision={bits_precision}, trotter_order={trotter_order}',
+    )
+
+    print('Estimating Circuit Resources')
+    t0 = time.perf_counter()
+    estimate = gsee_resource_estimation(
+            outdir=directory,
+            numsteps=trotter_steps,
+            gsee_args=gsee_args,
+            init_state=init_state,
+            precision_order=1,
+            phase_offset=phase_offset,
+            bits_precision=bits_precision,
+            circuit_name=name,
+            metadata=metadata,
+            write_circuits=args.circuit_write)
+    t1 = time.perf_counter()
+    return estimate
+
+def estimate_bits_precision(epsilon):
+    return math.ceil(math.log2(1.0/epsilon))
+
+def parse_arguments():
+    parser = argparse.ArgumentParser(prog='HTSC-three-band-RE')
+    parser.add_argument('-l', '--lattice-size', type=int, default=10)
+    parser.add_argument('-e', '--error-precision', type=float, default=1e-5)
+    parser.add_argument('-t', '--trotter-steps', type=int, default=1)
+    parser.add_argument('-to', '--trotter-order', type=int, default=2)
+
+    parser.add_argument('-t1', '--param-t1', type=float, default=0.02)
+    parser.add_argument('-t2', '--param-t2', type=float, default=0.06)
+    parser.add_argument('-t3', '--param-t3', type=float, default=0.03)
+    parser.add_argument('-t4', '--param-t4', type=float, default=-0.01)
+    parser.add_argument('-t5', '--param-t5', type=float, default=0.2)
+    parser.add_argument('-t6', '--param-t6', type=float, default=0.3)
+    parser.add_argument('-t7', '--param-t7', type=float, default=-0.2)
+    parser.add_argument('-t8', '--param-t8', type=float, default=0.1)
+    parser.add_argument('-mu', '--param-mu', type=float, default=1)
+    parser.add_argument('-delta', '--param-delta', type=float, default=0.4)
+
+    parser.add_argument('-n', '--name', type=str, default=f'FermiHubbard-ThreeBand', help='name of this circuit instance, becomes prefix for output file')
+    parser.add_argument('-d', '--directory', type=str, default='./', help='output file directory')
+    parser.add_argument('-v', '--value', type=float, default=0, help='value of the total application')
+    parser.add_argument('-r', '--repetitions', type=int, default=1, help='repetitions needed to achieve value of computatation (not runs of this script)')
+    parser.add_argument('-c', '--circuit_write', default=False, action='store_true')
+    return parser
+
+if __name__ == "__main__":
+    parser = parse_arguments()
+    main(parser.parse_args())
diff --git a/scripts/HTSC-two-band-RE.py b/scripts/HTSC-two-band-RE.py
@@ -8,6 +8,7 @@
 import math
 from pyLIQTR.PhaseEstimation.pe import PhaseEstimation
 from networkx import get_node_attributes, draw, draw_networkx_edge_labels
+from qca.utils.algo_utils import gsee_resource_estimation
 from qca.utils.utils import circuit_estimate, EstimateMetaData
 from qca.utils.hamiltonian_utils import generate_two_orbital_nx, nx_to_two_orbital_hamiltonian
 
@@ -44,7 +45,7 @@ def main(args):
 
     init_state = [0] * n_qubits
 
-    pe_args = {
+    gsee_args = {
         'trotterize' : True,
         'mol_ham'    : ham,
         'ev_time'    : t,
@@ -61,32 +62,23 @@ def main(args):
         category='scientific',
         size=f'{lattice_size}x{lattice_size}',
         task='Ground State Energy Estimation',
+        value_per_circuit=value,
+        repetitions_per_application=repetitions,
         implementations=f'GSEE, evolution_time={t}, bits_precision={bits_precision}, trotter_order={trotter_order}',
     )
 
-    t0 = time.perf_counter()
-    gse_inst = PhaseEstimation(
-        precision_order=1,
-        init_state=init_state,
-        phase_offset=phase_offset,
-        include_classical_bits=False, # Do this so print to openqasm works
-        kwargs=pe_args)
-    gse_inst.generate_circuit()
-    t1 = time.perf_counter()
-    print(f'time to generate high level: {t1 - t0}')
-
-    gse_circuit = gse_inst.pe_circuit
-
     print('Estimating Circuit Resources')
     t0 = time.perf_counter()
-    estimate = circuit_estimate(
-                     circuit=gse_circuit,
-                     metadata = metadata,
-                     outdir=directory,
-                     circuit_name=name,
-                     write_circuits=args.circuit_write,
-                     bits_precision=bits_precision,
-                     numsteps=trotter_steps)
+    estimate = gsee_resource_estimation(
+            outdir=directory,
+            numsteps=trotter_steps,
+            gsee_args=gsee_args,
+            init_state=init_state,
+            precision_order=1,
+            bits_precision=bits_precision,
+            circuit_name=name,
+            metadata=metadata,
+            write_circuits=args.circuit_write)
     t1 = time.perf_counter()
     return estimate
 
@@ -96,14 +88,16 @@ def estimate_bits_precision(epsilon):
 def parse_arguments():
     parser = argparse.ArgumentParser(prog='HTSC-two-band-RE')
     parser.add_argument('-l', '--lattice-size', type=int, default=10)
-    parser.add_argument('-e', '--error-precision', type=float, default=1e-3)
+    parser.add_argument('-e', '--error-precision', type=float, default=1e-5)
     parser.add_argument('-t', '--trotter-steps', type=int, default=1)
     parser.add_argument('-to', '--trotter-order', type=int, default=2)
+
     parser.add_argument('-t1', '--param-t1', type=float, default=-1)
     parser.add_argument('-t2', '--param-t2', type=float, default=1.3)
     parser.add_argument('-t3', '--param-t3', type=float, default=0.85)
     parser.add_argument('-t4', '--param-t4', type=float, default=0.85)
     parser.add_argument('-mu', '--param-mu', type=float, default=1)
+
     parser.add_argument('-n', '--name', type=str, default=f'FermiHubbard-TwoBand', help='name of this circuit instance, becomes prefix for output file')
     parser.add_argument('-d', '--directory', type=str, default='./', help='output file directory')
     parser.add_argument('-v', '--value', type=float, default=0, help='value of the total application')

diff --git a/src/qca/utils/algo_utils.py b/src/qca/utils/algo_utils.py
@@ -173,6 +173,7 @@ def gsee_resource_estimation(
         init_state:list,
         precision_order:int,
         bits_precision:int,
+        phase_offset:float,
         circuit_name:str='Hamiltonian',
         metadata:EstimateMetaData=None,
         include_classical_bits:bool=False,
@@ -183,6 +184,7 @@ def gsee_resource_estimation(
         precision_order=precision_order,
         init_state=init_state,
         include_classical_bits=include_classical_bits,
+        phase_offset=phase_offset,
         kwargs=gsee_args
     )
     t1 = time.perf_counter()