Merge pull request #318 from tequilahub/devel

Update to v.1.9.1

Author: kottmanj

Diff for: src/tequila/circuit/gates.py

@@ -1081,10 +1081,14 @@ def map_qubits(self, qubit_map: dict):
     def compile(self, exponential_pauli=False, *args, **kwargs):
         # optimized compiling for single and double qubit excitaitons following arxiv:2005.14475
         # Alternative representation in arxiv:2104.05695 (not implemented -> could be added and controlled with optional compile keywords)
+        if self.is_controlled():
+            control = list(self.control)
+        else:
+            control = []
         if self.compile_options == "optimize" and len(self.target) == 2 and exponential_pauli:
             p,q = self.target
             U0 = X(target=p, control=q)
-            U1 = Ry(angle=self.parameter, target=q, control=p)
+            U1 = Ry(angle=self.parameter, target=q, control=[p]+control)
             return U0 + U1 + U0
         elif self.compile_options == "optimize" and len(self.target) == 4 and exponential_pauli:
             p,r,q,s = self.target
@@ -1093,10 +1097,11 @@ def compile(self, exponential_pauli=False, *args, **kwargs):
             U0 += X(target=r, control=p)
             U0 += X(target=q)
             U0 += X(target=s)
-            U1 = Ry(angle=-self.parameter, target=p, control=[q,r,s])
+            U1 = Ry(angle=-self.parameter, target=p, control=[q,r,s]+control)
             return U0 + U1 + U0.dagger()
         else:
-            return Trotterized(angle=self.parameter, generator=self.generator, steps=1)
+            return Trotterized(angle=self.parameter, generator=self.generator, steps=1, control=self.control)
+
 
 def _convert_Paulistring(paulistring: typing.Union[PauliString, str, dict]) -> PauliString:
     '''

Diff for: src/tequila/optimizers/optimizer_gd.py

@@ -334,11 +334,12 @@ def __call__(self, objective: Objective,
 
 
             if not self.silent:
+                self.__dx = numpy.asarray(self.__dx)
                 print("%3i   %+15.8f   %+7.2e   %7.3e   %7.3e    %s"
                       % (step,
                          e,
                          e-last,
-                         numpy.max(abs(self.__dx)),
+                         numpy.max([abs(x) for x in self.__dx]),
                          numpy.sqrt(numpy.average(self.__dx**2)),
                          comment))
 

Diff for: src/tequila/quantumchemistry/pyscf_interface.py

@@ -46,7 +46,15 @@ def __init__(self, parameters: ParametersQC,
             # solve restricted HF
             mf = pyscf.scf.RHF(mol)
             mf.kernel()
-            self.irreps = mf.get_irrep_nelec()
+
+            # only works if point_group is not C1
+            # otherwise PySCF uses a different SCF object
+            # irrep information is however not critical to tequila
+            if hasattr(mf, "get_irrep_nelec"):
+                self.irreps = mf.get_irrep_nelec()
+            else:
+                self.irreps = None
+                
             orbital_energies = mf.mo_energy
 
             # compute mo integrals

Diff for: src/tequila/version.py

@@ -1,2 +1,2 @@
-__version__ = "1.9.0"
+__version__ = "1.9.1"
 __author__ = "Tequila Developers "

Diff for: tests/test_noise_opt.py

@@ -17,10 +17,10 @@ def test_dependencies():
 
 
 @pytest.mark.skipif(len(samplers) == 0, reason="Missing necessary backends")
-@pytest.mark.parametrize("simulator", [numpy.random.choice(samplers)])
 @pytest.mark.parametrize("p", numpy.random.uniform(0.1, .4, 1))
 @pytest.mark.parametrize('method', numpy.random.choice(['NELDER-MEAD', 'COBYLA'],1))
-def test_bit_flip_scipy_gradient_free(simulator, p, method):
+def test_bit_flip_scipy_gradient_free(p, method):
+    simulator = numpy.random.choice(samplers)
     qubit = 0
     H = paulis.Qm(qubit)
     U = gates.Rx(target=qubit, angle=tq.Variable('a'))
@@ -31,11 +31,11 @@ def test_bit_flip_scipy_gradient_free(simulator, p, method):
 
 
 @pytest.mark.skipif(len(samplers) == 0, reason="Missing necessary backends")
-@pytest.mark.parametrize("simulator", [numpy.random.choice(samplers)])
 @pytest.mark.parametrize("p", numpy.random.uniform(0.1, .4, 1))
 @pytest.mark.parametrize('method',
                          [tq.optimizer_scipy.OptimizerSciPy.gradient_based_methods[numpy.random.randint(0, 4, 1)[0]]])
-def test_bit_flip_scipy_gradient(simulator, p, method):
+def test_bit_flip_scipy_gradient(p, method):
+    simulator = numpy.random.choice(samplers)
     qubit = 0
     H = paulis.Qm(qubit)
     U = gates.Rx(target=qubit, angle=tq.Variable('a'))
@@ -46,11 +46,11 @@ def test_bit_flip_scipy_gradient(simulator, p, method):
 
 
 @pytest.mark.skipif(len(samplers) == 0, reason="Missing necessary backends")
-@pytest.mark.parametrize("simulator", [numpy.random.choice(samplers)])
 @pytest.mark.parametrize("p", numpy.random.uniform(0.1, .4, 1))
 @pytest.mark.parametrize('method',
                          [["TRUST-KRYLOV", "NEWTON-CG", "TRUST-NCG", "TRUST-CONSTR"][numpy.random.randint(0, 4, 1)[0]]])
-def test_bit_flip_scipy_hessian(simulator, p, method):
+def test_bit_flip_scipy_hessian(p, method):
+    simulator = numpy.random.choice(samplers)
     qubit = 0
     H = paulis.Qm(qubit)
     U = gates.Rx(target=qubit, angle=tq.Variable('a'))
@@ -62,9 +62,9 @@ def test_bit_flip_scipy_hessian(simulator, p, method):
 
 @pytest.mark.skipif(len(samplers) == 0, reason="Missing necessary backends")
 @pytest.mark.skipif(not tq.optimizers.has_phoenics, reason="Missing phoenics installation")
-@pytest.mark.parametrize("simulator", [numpy.random.choice(samplers)])
 @pytest.mark.parametrize("p", numpy.random.uniform(0.1, .4, 1))
-def test_bit_flip_phoenics(simulator, p):
+def test_bit_flip_phoenics(p):
+    simulator = numpy.random.choice(samplers)
     qubit = 0
     H = paulis.Qm(qubit)
     U = gates.Rx(target=qubit, angle=tq.Variable('a'))
@@ -75,10 +75,10 @@ def test_bit_flip_phoenics(simulator, p):
 
 @pytest.mark.skipif(len(samplers) == 0, reason="Missing necessary backends")
 @pytest.mark.skipif(not tq.optimizers.has_gpyopt, reason="Missing gpyopt installation")
-@pytest.mark.parametrize("simulator", [numpy.random.choice(samplers)])
 @pytest.mark.parametrize("p", numpy.random.uniform(0.1, .4, 1))
 @pytest.mark.parametrize('method', ['lbfgs', 'DIRECT', 'CMA'])
-def test_bit_flip_gpyopt(simulator, p, method):
+def test_bit_flip_gpyopt(p, method):
+    simulator = numpy.random.choice(samplers)
     qubit = 0
     H = paulis.Qm(qubit)
     U = gates.Rx(target=qubit, angle=tq.Variable('a'))

Diff for: tests/test_simulator_backends.py

@@ -18,7 +18,7 @@
 
 
 HAS_GOOGLE = importlib.util.find_spec('cirq_google')
-@pytest.mark.skipif(condition=HAS_GOOGLE, reason="cirq_google not installed")
+@pytest.mark.skipif(condition=not HAS_GOOGLE, reason="cirq_google not installed")
 def test_cirq_google_devices():
     import cirq_google