Updated Benchmarksuite

Signed-off-by: Jerimiah <Jerimiah.wright@utexas.edu>

python/benchmark/chemistry/chemistry_benchmark.py

@@ -36,13 +36,18 @@ class Chemistry(Benchmark):
         elif inputParams['Observable']['name'] == 'fermion':
             obs_str = inputParams['Observable']['obs_str']
             H = xacc.getObservable('fermion', obs_str)
-
         elif inputParams['Observable']['name'] == 'psi4':
             opts = {'basis':inputParams['Observable']['basis'], 'geometry':inputParams['Observable']['geometry']}
             if 'fo' in inputParams['Observable'] and 'ao' in inputParams['Observable']:
                 opts['frozen-spin-orbitals'] = ast.literal_eval(inputParams['Observable']['fo'])
                 opts['active-spin-orbitals'] = ast.literal_eval(inputParams['Observable']['ao'])
             H = xacc.getObservable('psi4', opts)
+        elif inputParams['Observable']['name'] == 'pyscf':
+            opts = {'basis':inputParams['Observable']['basis'], 'geometry':inputParams['Observable']['geometry']}
+            if 'fo' in inputParams['Observable'] and 'ao' in inputParams['Observable']:
+                opts['frozen-spin-orbitals'] = ast.literal_eval(inputParams['Observable']['fo'])
+                opts['active-spin-orbitals'] = ast.literal_eval(inputParams['Observable']['ao'])
+            H = xacc.getObservable('pyscf', opts)
 
         #print('Ham: ', H.toString())
         qpu = xacc.getAccelerator(acc_name, xacc_opts)
@@ -74,30 +79,43 @@ class Chemistry(Benchmark):
 
         provider = xacc.getIRProvider('quantum')
 
-        if 'source' in inputParams['Ansatz']:
-            # here assume this is xasm always
-            src = inputParams['Ansatz']['source']
-            xacc.qasm(src)
-            # get the name of the circuit
-            circuit_name = None
-            for l in src.split('\n'):
-                if '.circuit' in l:
-                    circuit_name = l.split(' ')[1]
-            ansatz = xacc.getCompiled(circuit_name)
-        else:
-            ansatz = provider.createInstruction(inputParams['Ansatz']['ansatz'])
-            ansatz = xacc.asComposite(ansatz)
-
-        alg = xacc.getAlgorithm(inputParams['Benchmark']['algorithm'], {
-                                'ansatz': ansatz,
-                                'accelerator': qpu,
-                                'observable': H,
-                                'optimizer': optimizer,
-                                })
-
-        alg.execute(buffer)
-        return buffer
-
+        if inputParams['Benchmark']['algorithm'] == 'adapt-vqe':
+            alg = xacc.getAlgorithm(inputParams['Benchmark']['algorithm'], {
+                                    'pool' : inputParams['Ansatz']['pool'],
+                                    'nElectrons' : int(inputParams['Ansatz']['electrons']),
+                                    'accelerator': qpu,
+                                    'observable': H,
+                                    'optimizer': optimizer,
+                                    })
+
+            alg.execute(buffer)
+            return buffer
+        
+        else: 
+            
+            if 'source' in inputParams['Ansatz']:
+                # here assume this is xasm always
+                src = inputParams['Ansatz']['source']
+                xacc.qasm(src)
+                # get the name of the circuit
+                circuit_name = None
+                for l in src.split('\n'):
+                    if '.circuit' in l:
+                        circuit_name = l.split(' ')[1]
+                ansatz = xacc.getCompiled(circuit_name)
+            else:
+                ansatz = provider.createInstruction(inputParams['Ansatz']['ansatz'])
+                ansatz = xacc.asComposite(ansatz)
+
+            alg = xacc.getAlgorithm(inputParams['Benchmark']['algorithm'], {
+                                    'ansatz': ansatz,
+                                    'accelerator': qpu,
+                                    'observable': H,
+                                    'optimizer': optimizer,
+                                    })
+
+            alg.execute(buffer)
+            return buffer
 
     def analyze(self, buffer, inputParams):
 
@@ -122,5 +140,4 @@ class Chemistry(Benchmark):
             print('Optimal Parameters =', uniqueParams[int(min_index)])
 
         print('Energy = ', buffer['opt-val'])
-        print('Opt Params = ', buffer['opt-params'])
-
+        print('Opt Params = ', buffer['opt-params'])
\ No newline at end of file

python/plugins/observables/pyscf_observable.py

@@ -35,6 +35,7 @@ class PySCFObservable(xacc.Observable):
         mol = gto.mole.Mole()
         mol.atom = inputParams['geometry']
         mol.basis = inputParams['basis']
+        mol.build()
         scf_wfn = scf.RHF(mol) # needs to be changed for open-shells
         scf_wfn.conv_tol = 1e-8
         scf_wfn.kernel() # runs RHF calculations

python/xacc.py

@@ -406,9 +406,19 @@ def benchmark(xacc_settings):
 
     results_name = "%s_%s_out" % (os.path.splitext(
         tail)[0], timestr)
-    f = open(results_name+".ab", 'w')
-    f.write(str(buffer))
-    f.close()
+    
+    if 'output_logs' not in xacc_settings['Benchmark']:
+            xacc_settings['Benchmark']['output_logs'] = False
+            
+    if xacc_settings['Benchmark']['output_logs'] == True:
+        f = open(results_name+".ab", 'w')
+        f.write(str(buffer))
+        f.close()
+    
+    else:
+        pass
+
+    return buffer
 
 def benchmark_from_cmd_line(opts):
     if opts.benchmark is not None: