Cleanup PR (#69)

* new pyLIQTR version * qchem script cleanup * cleaned up value_per_t_gate and added analytical use case for gsee * made change to allow unique file name when performing a sweep * responded to issue of improper gate synth accuracy. pyLIQTR handles it differently depending on the function? * allow trotter to use use_analytical * fix typo * Updated pylint badge * doing 1e-10 rther than string * accidentally scaling num_qubits * Updated pylint badge * adding exotic phases script and moving print statement for generating trotterized subprocess gsee to AFTER we create circuit * changed field from value_per_circuit to value. Additionally, cleaned up some code to make sure we getting right value per t gate * fixed capitalization on ars --------- Co-authored-by: github-actions <41898282+github-actions[bot]@users.noreply.github.com>
lanl-ansi · Jan 21, 2025 · 8eacdd7 · 8eacdd7
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diff --git a/README.md b/README.md
@@ -1,4 +1,4 @@
-![pylint](https://img.shields.io/badge/PyLint-9.03-yellow?logo=python&logoColor=white)
+![pylint](https://img.shields.io/badge/PyLint-9.01-yellow?logo=python&logoColor=white)
 
 # Quantum Computing Application Specifications
 

diff --git a/notebooks/DickeModelExample.ipynb b/notebooks/DickeModelExample.ipynb
@@ -202,8 +202,6 @@
     "print()\n",
     "print('Tavis-Cummings Hamiltonian')\n",
     "print(H_tavis_cummings)\n",
-    "#print(g_dicke.nodes)\n",
-    "#print(g_dicke.edges)\n",
     "pos = get_node_attributes(g_dicke, 'pos')\n",
     "labels = get_node_attributes(g_dicke, 'label')\n",
     "draw(g_dicke, pos=pos, labels=labels, with_labels=True)\n",
@@ -308,7 +306,7 @@
     "print('starting')\n",
     "total_value = 0\n",
     "repetitions = 1\n",
-    "value_per_circuit=total_value / repetitions\n",
+    "value=total_value / repetitions\n",
     "\n",
     "\n",
     "dicke_metadata = GSEEMetaData(\n",
@@ -317,7 +315,7 @@
     "        category='scientific',\n",
     "        size=f'{n_b} + 1 + {n_s}',\n",
     "        task='Ground State Energy Estimation',\n",
-    "        value_per_circuit=value_per_circuit,\n",
+    "        value=value,\n",
     "        repetitions_per_application=repetitions,\n",
     "\n",
     "        evolution_time=t_dicke,\n",
@@ -467,7 +465,7 @@
     "    category='scientific',\n",
     "    size=f'{n_b} + 1 + {n_s}',\n",
     "    task='Ground State Energy Estimation',\n",
-    "    value_per_circuit=value_per_circuit,\n",
+    "    value=value,\n",
     "    repetitions_per_application=repetitions,\n",
     "\n",
     "    \n",

diff --git a/notebooks/QCD/forward_scattering_re.json b/notebooks/QCD/forward_scattering_re.json
diff --git a/scripts/AP-RE.py b/scripts/AP-RE.py
@@ -95,24 +95,28 @@ def grab_arguments() -> Namespace:
     )
     parser.add_argument(
         '-BR',
+        '--bits_rot',
         type=int,
         help='The number of precision bits to use for the rotation angles output by the QROM',
         default=7
     )
     parser.add_argument(
         '-DF',
+        '--df_error',
         type=float,
         help='The threshold used to throw out factors from the double factorization.',
         default=1e-3
     )
     parser.add_argument(
         '-SF',
+        '--sf_error',
         type=float,
         help='The threshold used to throw out factors from the first eigendecomposition',
         default=1e-8
     )
     parser.add_argument(
         '-EE',
+        '--energy_error',
         type=float,
         help='The allowable error in phase estimation energy',
         default=1e-3
@@ -148,7 +152,7 @@ def df_subprocess(
         outdir: str,
         fname: str,
         mol_hams: list[InteractionOperator],
-        br:int,
+        bits_rot:int,
         df_error_threshold:float,
         sf_error_threshold:float,
         energy_error:float,
@@ -157,13 +161,14 @@ def df_subprocess(
         gate_precision:float | None,
         use_analytical: bool = True
 ):
-    for ham in mol_hams:
+    for idx, ham in enumerate(mol_hams):
+        new_name = f'{fname.split(".xyz")[0]}_{idx}'
         gen_df_qpe(
             mol_ham=ham,
             use_analytical=use_analytical,
             outdir=outdir,
-            fname=fname,
-            br=br,
+            fname=new_name,
+            bits_rot=bits_rot,
             df_error_threshold=df_error_threshold,
             sf_error_threshold=sf_error_threshold,
             energy_error=energy_error,
@@ -209,7 +214,6 @@ def trotter_subprocess(
     outdir = args.dir
     if not os.path.exists(outdir):
         os.makedirs(outdir)
-
     fname = args.fname
     use_df = args.use_df
     bits_precision = args.bits_prec
@@ -219,14 +223,12 @@ def trotter_subprocess(
     trotter_order = args.trotter_order
     trotter_steps = args.trotter_steps
 
-    br = args.BR
-    sf_error = args.SF
-    df_error = args.DF
-    energy_error = args.EE
+    bits_rot = args.bits_rot
+    sf_error = args.sf_error
+    df_error = args.df_error
+    energy_error = args.energy_error
     gate_synth_accuracy = args.gate_synth
-    print("going to gen mol hams")
     mol_hams = gen_mol_hams(fname, basis, pathway, active_space_reduc)
-    print('now doing it')
     fname = f'/{fname.split('/')[-1]}'
     if not use_df:
         trotter_subprocess(
@@ -243,7 +245,7 @@ def trotter_subprocess(
             outdir=outdir,
             fname=fname,
             mol_hams=mol_hams,
-            br=br,
+            bits_rot=bits_rot,
             df_error_threshold=df_error,
             sf_error_threshold=sf_error,
             energy_error=energy_error,

diff --git a/scripts/DickeModel.py b/scripts/DickeModel.py
@@ -20,7 +20,7 @@ def main(args):
     trotter_order_dicke = args.trotter_order
     trotter_steps_dicke = args.trotter_steps
 
-    name = args.name
+    name = f'{args.name}_{n_s}_ns_{n_b}_nb'
     directory = args.directory
     value = args.value
     repetitions = args.repetitions
@@ -50,16 +50,16 @@ def main(args):
     init_state_dicke = [0] * (n_b + n_s + 1) #TODO: use Fock state from Hartree-Fock as initial state
 
     print('starting')
-    value_per_circuit = value/repetitions
-    value_per_circuit=6
+    value = value/repetitions
+    value=6
     #TODO: See if I need to refactor the size string to include the variable names
     dicke_metadata = GSEEMetaData(
         id=time.time_ns(),
         name=name,
         category='scientific',
         size=f'{n_b} + 1 + {n_s}',
         task='Ground State Energy Estimation',
-        value_per_circuit=value_per_circuit,
+        value=value,
         repetitions_per_application=repetitions,
 
 
@@ -76,6 +76,7 @@ def main(args):
         nsteps=trotter_steps_dicke,
         gsee_args=args_dicke,
         init_state=init_state_dicke,
+        use_analytical=True,
         precision_order=1, #actual precision bits accounted as scaling factors in the resource estimate
         phase_offset=dicke_phase_offset,
         bits_precision=bits_precision_dicke,