Merge pull request #323 from tequilahub/devel

update-to-1.9.2

Author: kottmanj

Diff for: src/tequila/apps/adapt/adapt.py

@@ -150,6 +150,10 @@ def __call__(self, static_variables = None, mp_pool=None, label=None, variables=
             variables = {**variables, **static_variables}
 
         U = QCircuit()
+        if "U" in kwargs:
+            U = kwargs["U"]
+        elif hasattr(self.operator_pool, "initialize_circuit"):
+            U = self.operator_pool.initialize_circuit()
 
         initial_objective = self.make_objective(U, variables = variables)
         for k in initial_objective.extract_variables():

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

@@ -37,7 +37,7 @@ def __call__(self, local_data, *args, **kwargs):
         self.iterations += 1
 
 def optimize_orbitals(molecule, circuit=None, vqe_solver=None, pyscf_arguments=None, silent=False,
-                      vqe_solver_arguments=None, initial_guess=None, return_mcscf=False, use_hcb=False, molecule_factory=None, *args, **kwargs):
+                      vqe_solver_arguments=None, initial_guess=None, return_mcscf=False, use_hcb=False, molecule_factory=None, molecule_arguments=None, *args, **kwargs):
     """
 
     Parameters
@@ -60,6 +60,7 @@ def optimize_orbitals(molecule, circuit=None, vqe_solver=None, pyscf_arguments=N
                         initial_guess="random_loc=X_scale=Y" with X and Y being floats
                         This initialized a random guess using numpy.random.normal(loc=X, scale=Y) with X=0.0 and Y=0.1 as defaults
     return_mcscf: return the PySCF MCSCF structure after optimization
+    molecule_arguments: arguments to pass to molecule_factory or default molecule constructor | only change if you know what you are doing
     args: just here for convenience
     kwargs: just here for conveniece
 
@@ -97,7 +98,10 @@ def optimize_orbitals(molecule, circuit=None, vqe_solver=None, pyscf_arguments=N
         if n_qubits > n_orbitals:
             warnings.warn("Potential inconsistency in orbital optimization: use_hcb is switched on but we have\n n_qubits={} in the circuit\n n_orbital={} in the molecule\n".format(n_qubits,n_orbitals), TequilaWarning)
 
-    wrapper = PySCFVQEWrapper(molecule_arguments={"parameters":pyscf_molecule.parameters, "transformation":molecule.transformation}, n_electrons=pyscf_molecule.n_electrons,
+    if molecule_arguments is None:
+        molecule_arguments = {"parameters": pyscf_molecule.parameters, "transformation": molecule.transformation}
+
+    wrapper = PySCFVQEWrapper(molecule_arguments=molecule_arguments, n_electrons=pyscf_molecule.n_electrons,
                               const_part=c, circuit=circuit, vqe_solver_arguments=vqe_solver_arguments, silent=silent,
                               vqe_solver=vqe_solver, molecule_factory=molecule_factory, *args, **kwargs)
     mc.fcisolver = wrapper

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

@@ -45,6 +45,10 @@ def __init__(self, parameters: ParametersQC,
 
             # solve restricted HF
             mf = pyscf.scf.RHF(mol)
+            mf.verbose = False
+            if "verbose" in kwargs:
+                mf.verbose = kwargs["verbose"]
+
             mf.kernel()
 
             # only works if point_group is not C1

Diff for: src/tequila/version.py

@@ -1,2 +1,2 @@
-__version__ = "1.9.1"
+__version__ = "1.9.2"
 __author__ = "Tequila Developers "