tequila-basic 1.9.3__tar.gz → 1.9.5__tar.gz

{tequila-basic-1.9.3/src/tequila_basic.egg-info → tequila-basic-1.9.5}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: tequila-basic
-Version: 1.9.3
+Version: 1.9.5
 Summary: A High-Level Abstraction Framework for Quantum Algorithms
 Home-page: https://github.com/tequilahub/tequila
 Author: Tequila Developers 
@@ -32,7 +32,7 @@ Tequila can execute the underlying quantum expectation values on state of the ar
 - [talks and slides](https://kottmanj.github.io/talks_and_material/)  
 
 # Installation
-Recommended Python version is 3.8-3.9.   
+Recommended Python version is 3.9 - 3.10.   
 Tequila supports linux, osx and windows. However, not all optional dependencies are supported on windows.  
 
 ## Install from PyPi
@@ -258,6 +258,14 @@ A.G. Cadavid, I. Montalban, A. Dalal, E. Solano, N.N. Hegade
 Efficient DCQO Algorithm within the Impulse Regime for Portfolio Optimization  
 [arxiv:2308.15475](https://arxiv.org/abs/2308.15475)  
 
+A. Anand, K. Brown  
+Hamiltonians, groups, graphs and ansätze  
+[arxiv:2312.17146](https://arxiv.org/abs/2312.17146)  
+
+P.W.K. Jensen, E.R. Kjellgren, P. Reinholdt, K.M. Ziems, S. Coriani, J. Kongsted, S. Sauer  
+Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing  
+[arxiv:2312.12386](https://arxiv.org/abs/2312.12386)  
+
 Let us know, if you want your research project and/or tutorial to be included in this list!
 
 # Dependencies
@@ -285,7 +293,7 @@ Currently supported
 ### [Psi4](https://github.com/psi4/psi4).
 In a conda environment this can be installed with
 ```bash
-conda install psi4 -c psi4
+conda install psi4 -c conda-forge
 ```
 Here is a small [tutorial](https://nbviewer.org/github/tequilahub/tequila-tutorials/blob/main/chemistry/ChemistryModule.ipynb) that illustrates the usage.
 

{tequila-basic-1.9.3 → tequila-basic-1.9.5}/README.md

@@ -14,7 +14,7 @@ Tequila can execute the underlying quantum expectation values on state of the ar
 - [talks and slides](https://kottmanj.github.io/talks_and_material/)  
 
 # Installation
-Recommended Python version is 3.8-3.9.   
+Recommended Python version is 3.9 - 3.10.   
 Tequila supports linux, osx and windows. However, not all optional dependencies are supported on windows.  
 
 ## Install from PyPi
@@ -240,6 +240,14 @@ A.G. Cadavid, I. Montalban, A. Dalal, E. Solano, N.N. Hegade
 Efficient DCQO Algorithm within the Impulse Regime for Portfolio Optimization  
 [arxiv:2308.15475](https://arxiv.org/abs/2308.15475)  
 
+A. Anand, K. Brown  
+Hamiltonians, groups, graphs and ansätze  
+[arxiv:2312.17146](https://arxiv.org/abs/2312.17146)  
+
+P.W.K. Jensen, E.R. Kjellgren, P. Reinholdt, K.M. Ziems, S. Coriani, J. Kongsted, S. Sauer  
+Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing  
+[arxiv:2312.12386](https://arxiv.org/abs/2312.12386)  
+
 Let us know, if you want your research project and/or tutorial to be included in this list!
 
 # Dependencies
@@ -267,7 +275,7 @@ Currently supported
 ### [Psi4](https://github.com/psi4/psi4).
 In a conda environment this can be installed with
 ```bash
-conda install psi4 -c psi4
+conda install psi4 -c conda-forge
 ```
 Here is a small [tutorial](https://nbviewer.org/github/tequilahub/tequila-tutorials/blob/main/chemistry/ChemistryModule.ipynb) that illustrates the usage.
 

{tequila-basic-1.9.3 → tequila-basic-1.9.5}/requirements.txt

@@ -20,7 +20,6 @@ openfermion ~= 1.0 # can not be smaller than 1.0
 #qibo <= 0.1.1 # can not be installed in the same environment as gpyopt
 
 #optional optimizers
-#phoenics # version on PyPi  isc urrently broken, we recommend to install from source (AAG github)
 #gpyopt # not in combination with qibo as quantum backend
 
 #optional third party libraries

{tequila-basic-1.9.3 → tequila-basic-1.9.5}/src/tequila/apps/adapt/adapt.py

@@ -21,7 +21,7 @@ class AdaptParameters:
     degeneracy_threshold: float = 5.e-4
     silent: bool = False
     
-    def __post__init__(self):
+    def __post_init__(self):
         # avoid stacking of same operator-types in a row
         if "method_options" in self.optimizer_args:
             if "gtol" in self.optimizer_args["method_options"]:

{tequila-basic-1.9.3 → tequila-basic-1.9.5}/src/tequila/circuit/qasm.py

@@ -313,19 +313,33 @@ def parse_command(command: str, custom_gates_map: Dict[str, QCircuit], qregister
         return apply_custom_gate(custom_circuit=custom_circuit, qregisters_values=qregisters_values)
 
     if name in ("x", "y", "z", "h", "cx", "cy", "cz", "ch"):
-        return QCircuit.wrap_gate(gates.impl.QGateImpl(name=(name[1] if name[0] == 'c' else name).upper(),
-                                            control=get_qregister(args[0], qregisters) if name[0] == 'c' else None,
-                                            target=get_qregister(args[1 if name[0] == 'c' else 0], qregisters)))
+        target = get_qregister(args[0], qregisters)
+        control = None
+        if name[0].lower() == 'c':
+            control = get_qregister(args[0], qregisters)
+            target = get_qregister(args[1], qregisters)
+            name = name[1]
+        G = getattr(gates, name.upper())
+        return G(control=control, target=target)
+
     if name in ("ccx", "ccy", "ccz"):
-        return QCircuit.wrap_gate(gates.impl.QGateImpl(name=name.upper()[2],
-                                            control=[get_qregister(args[0], qregisters), get_qregister(args[1], qregisters)],
-                                            target=get_qregister(args[2], qregisters)))
+        G = getattr(gates, name[2].upper())
+        control = [get_qregister(args[0], qregisters), get_qregister(args[1], qregisters)]
+        target = get_qregister(args[2], qregisters)
+        return G(control=control, target=target)
+
     if name.startswith("rx(") or name.startswith("ry(") or name.startswith("rz(") or \
         name.startswith("crx(") or name.startswith("cry(") or name.startswith("crz("):
-        return QCircuit.wrap_gate(gates.impl.RotationGateImpl(axis=name[2 if name[0] == 'c' else 1],
-                                                   angle=get_angle(name)[0],
-                                                   control=get_qregister(args[0], qregisters) if name[0] == 'c' else None,
-                                                   target=get_qregister(args[1 if name[0] == 'c' else 0], qregisters)))
+        angle = get_angle(name)[0]
+        i = name.find('(')
+        name = name[0:i]
+        name = name.upper()
+        name = [x for x in name]
+        name[-1] = name[-1].lower()
+        name = "".join(name)
+        G = getattr(gates, name)
+        return G(angle=angle,control=get_qregister(args[0], qregisters) if name[0] == 'C' else None,target=get_qregister(args[1 if name[0] == 'C' else 0], qregisters))
+            
     if name.startswith("U("):
         angles = get_angle(name)
         return gates.U(theta=angles[0], phi=angles[1], lambd=angles[2],
@@ -362,7 +376,7 @@ def parse_command(command: str, custom_gates_map: Dict[str, QCircuit], qregister
                   control=get_qregister(args[0], qregisters),
                   target=get_qregister(args[1], qregisters))
     if name in ("s", "t", "sdg", "tdg"):
-        g = gates.Phase(pi / (2 if name.startswith("s") else 4),
+        g = gates.Phase(angle=pi / (2 if name.startswith("s") else 4),
                      control=None,
                      target=get_qregister(args[0], qregisters))
         if name.find("dg") != -1:

{tequila-basic-1.9.3 → tequila-basic-1.9.5}/src/tequila/optimizers/__init__.py

@@ -16,7 +16,7 @@ class _Optimizers:
     methods: list = None
 
 
-SUPPORTED_OPTIMIZERS = ['scipy', 'phoenics', 'gpyopt', 'gd']
+SUPPORTED_OPTIMIZERS = ['scipy', 'gpyopt', 'gd']
 INSTALLED_OPTIMIZERS = {}
 INSTALLED_OPTIMIZERS['scipy'] = _Optimizers(cls=OptimizerSciPy,
                                             minimize=minimize_scipy,
@@ -37,19 +37,6 @@ try:
 except ImportError:
     has_gpyopt = False
 
-has_phoenics = False
-try:
-    from tequila.optimizers.optimizer_phoenics import OptimizerPhoenics
-    from tequila.optimizers.optimizer_phoenics import minimize as minimize_phoenics
-
-    INSTALLED_OPTIMIZERS['phoenics'] = _Optimizers(cls=OptimizerPhoenics,
-                                                   minimize=minimize_phoenics,
-                                                   methods=OptimizerPhoenics.available_methods())
-    has_phoenics = True
-except ImportError:
-    has_phoenics = False
-
-
 def show_available_optimizers(module=None):
     """
     Returns

{tequila-basic-1.9.3 → tequila-basic-1.9.5}/src/tequila/optimizers/optimizer_gpyopt.py

@@ -4,8 +4,6 @@ import typing
 import numbers
 from tequila.objective.objective import Variable
 import warnings
-
-warnings.simplefilter("ignore")
 import GPyOpt
 from GPyOpt.methods import BayesianOptimization
 import numpy as np

{tequila-basic-1.9.3 → tequila-basic-1.9.5}/src/tequila/quantumchemistry/__init__.py

@@ -95,6 +95,8 @@ def Molecule(geometry: str = None,
     if backend is None:
         if basis_set is None or basis_set.lower() in ["madness", "mra", "pno"]:
             backend = "madness"
+            basis_set = "mra"
+            parameters.basis_set = basis_set
             if orbital_type is not None and orbital_type.lower() not in ["pno", "mra-pno"]:
                 warnings.warn("only PNOs supported as orbital_type without basis set. Setting to pno - You gave={}".format(orbital_type), TequilaWarning)
             orbital_type = "pno"

{tequila-basic-1.9.3 → tequila-basic-1.9.5}/src/tequila/quantumchemistry/chemistry_tools.py

@@ -569,7 +569,7 @@ class NBodyTensor:
         return True
 
     def __init__(self, elems: numpy.ndarray = None, active_indices: list = None, ordering: str = None,
-                 size_full: int = None):
+                 size_full: int = None, verify=False):
         """
         Parameters
         ----------
@@ -611,7 +611,7 @@ class NBodyTensor:
         if self.order == 4:
             if ordering is None:
                 ordering = self.identify_ordering()
-            else:
+            elif verify:
                 try: # some RDMs are really sloppy (depends on backend)
                     auto_ordering=self.identify_ordering()
                     if auto_ordering is not ordering:
@@ -804,20 +804,18 @@ class IntegralManager:
     _one_body_integrals: numpy.ndarray = None
     _two_body_integrals: NBodyTensor = None
     _constant_term: float = None
-    _basis_type: str = "unknown"
     _basis_name: str = "unknown"
     _orbital_type: str = "unknown" # e.g. "HF", "PNO", "native"
     _orbital_coefficients: numpy.ndarray = None
     _active_space: ActiveSpaceData = None
     _orbitals: typing.List[OrbitalData] = None
 
-    def __init__(self, one_body_integrals, two_body_integrals, basis_type="custom",
+    def __init__(self, one_body_integrals, two_body_integrals,
                  basis_name="unknown", orbital_type="unknown",
                  constant_term=0.0, orbital_coefficients=None, active_space=None, overlap_integrals=None, orbitals=None, *args, **kwargs):
         self._one_body_integrals = one_body_integrals
         self._two_body_integrals = two_body_integrals
         self._constant_term = constant_term
-        self._basis_type = basis_type
         self._basis_name = basis_name
         self._orbital_type = orbital_type
 
@@ -956,9 +954,16 @@ class IntegralManager:
         """
         c = self.get_orthonormalized_orbital_coefficients()
         self.orbital_coefficients=c
-        self._orbital_type="orthonormalized-{}-basis".format(self._orbital_type)
+        self._orbital_type="orthonormalized-{}-basis".format(self._basis_name)
+
+    def is_unitary(self, U):
+        if len(U.shape) != 2: return False
+        if U.shape[0] != U.shape[1]: return False
+        test = (U.conj().T).dot(U) - numpy.eye(U.shape[0])
+        if not numpy.isclose(numpy.linalg.norm(test), 0.0): return False
+        return True
 
-    def transform_orbitals(self, U):
+    def transform_orbitals(self, U, name=None):
         """
         Transform orbitals
         Parameters
@@ -969,10 +974,12 @@ class IntegralManager:
         -------
         updates the structure with new orbitals: c = cU
         """
-        c = self.orbital_coefficients
-        c = numpy.einsum("ix, xj -> ij", c, U, optimize="greedy")
-        self.orbital_coefficients = c
-        self._orbital_type += "-transformed"
+        assert self.is_unitary(U)
+        self.orbital_coefficients = numpy.einsum("ix, xj -> ij", self.orbital_coefficients, U, optimize="greedy")
+        if name is None:
+            self._orbital_type += "-transformed"
+        else:
+            self._orbital_type = name
 
     def get_integrals(self, orbital_coefficients=None, ordering="openfermion", ignore_active_space=False, *args, **kwargs):
         """
@@ -1001,7 +1008,9 @@ class IntegralManager:
             active_integrals = get_active_space_integrals(one_body_integrals=h, two_body_integrals=g,
                                                           occupied_indices=self._active_space.frozen_reference_orbitals,
                                                           active_indices=self._active_space.active_orbitals)
+
             c = active_integrals[0] + c
+
             h = active_integrals[1]
             g = NBodyTensor(elems=active_integrals[2], ordering="openfermion")
         g.reorder(to=ordering)
@@ -1069,14 +1078,16 @@ class IntegralManager:
             result += str(x) + "\n"
         return result
 
-    def print_basis_info(self, *args, **kwargs) -> None:
-        print("{:15} : {}".format("basis_type", self._basis_type), *args, **kwargs)
+    def print_basis_info(self, print_coefficients=True, *args, **kwargs) -> None:
         print("{:15} : {}".format("basis_name", self._basis_name), *args, **kwargs)
         print("{:15} : {}".format("orbital_type", self._orbital_type), *args, **kwargs)
-        print("{:15} : {}".format("orthogonal", self.basis_is_orthogonal()), *args, **kwargs)
-        print("{:15} : {}".format("functions", self.one_body_integrals.shape[0]), *args, **kwargs)
+        print("{:15} : {}".format("orthogonal basis", self.basis_is_orthogonal()), *args, **kwargs)
+        print("{:15} : {}".format("basis functions", self.one_body_integrals.shape[0]), *args, **kwargs)
+        print("{:15} : {}".format("active orbitals", [o.idx_total for o in self.active_orbitals]), *args, **kwargs)
         print("{:15} : {}".format("reference", [x.idx_total for x in self.reference_orbitals]), *args, **kwargs)
 
+        if not print_coefficients: return
+
         print("Current Orbitals", *args, **kwargs)
         for i,x in enumerate(self.orbitals):
             print(x, *args, **kwargs)

{tequila-basic-1.9.3 → tequila-basic-1.9.5}/src/tequila/quantumchemistry/madness_interface.py

@@ -122,7 +122,7 @@ class QuantumChemistryMadness(QuantumChemistryBase):
             h = "failed"
             g = "failed"
 
-        if "failed" in h or "failed" in g:
+        if (isinstance(h, str) and "failed" in h) or (isinstance(g, str) and "failed" in g):
             status = "found {}_htensor.npy={}\n".format(name, "failed" not in h)
             status += "found {}_gtensor.npy={}\n".format(name, "failed" not in g)
             try:

{tequila-basic-1.9.3 → tequila-basic-1.9.5}/src/tequila/quantumchemistry/orbital_optimizer.py

@@ -37,7 +37,7 @@ class OptimizeOrbitalsResult:
         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, molecule_arguments=None, *args, **kwargs):
+                      vqe_solver_arguments=None, initial_guess=None, return_mcscf=False, use_hcb=False, molecule_factory=None, molecule_arguments=None, restrict_to_active_space=True, *args, **kwargs):
     """
 
     Parameters
@@ -78,7 +78,12 @@ def optimize_orbitals(molecule, circuit=None, vqe_solver=None, pyscf_arguments=N
     if pyscf_arguments is None:
         pyscf_arguments = {"max_cycle_macro": 10, "max_cycle_micro": 3}
     no = molecule.n_orbitals
-    pyscf_molecule = QuantumChemistryPySCF.from_tequila(molecule=molecule, transformation=molecule.transformation)
+
+    if not isinstance(molecule, QuantumChemistryPySCF):
+        pyscf_molecule = QuantumChemistryPySCF.from_tequila(molecule=molecule, transformation=molecule.transformation)
+    else:
+        pyscf_molecule = molecule
+
     mf = pyscf_molecule._get_hf()
     result=OptimizeOrbitalsResult()
     mc = mcscf.CASSCF(mf, pyscf_molecule.n_orbitals, pyscf_molecule.n_electrons)
@@ -118,13 +123,15 @@ def optimize_orbitals(molecule, circuit=None, vqe_solver=None, pyscf_arguments=N
         print(wrapper)
     if initial_guess is not None:
         if hasattr(initial_guess, "lower"):
-            if "random" in initial_guess.lower():
-                scale = 0.1
+            if "random" or "near_zero" in initial_guess.lower():
+                scale = 1.e-3
+                if "random" in initial_guess.lower():
+                    scale = 1.0
                 loc = 0.0
                 if "scale" in kwargs:
-                    scale = kwargs["scale"]
+                    scale = float(initial_guess.split("scale")[1].split("_")[0].split("=")[1])
                 if "loc" in kwargs:
-                    loc = kwargs["loc"]
+                    loc = float(initial_guess.split("loc")[1].split("_")[0].split("=")[1])
                 initial_guess = numpy.eye(no) + numpy.random.normal(scale=scale, loc=loc, size=no * no).reshape(no, no)
             else:
                 raise Exception("Unknown initial_guess={}".format(initial_guess.lower()))
@@ -138,10 +145,11 @@ def optimize_orbitals(molecule, circuit=None, vqe_solver=None, pyscf_arguments=N
         mc.kernel()
     # make new molecule
 
-    transformed_molecule = pyscf_molecule.transform_orbitals(orbital_coefficients=mc.mo_coeff)
+    mo_coeff = mc.mo_coeff
+    transformed_molecule = pyscf_molecule.transform_orbitals(orbital_coefficients=mo_coeff, name="optimized")
     result.molecule=transformed_molecule
     result.old_molecule=molecule
-    result.mo_coeff=mc.mo_coeff
+    result.mo_coeff=mo_coeff
     result.energy=mc.e_tot
     
     if return_mcscf:

{tequila-basic-1.9.3 → tequila-basic-1.9.5}/src/tequila/quantumchemistry/pyscf_interface.py

@@ -75,6 +75,7 @@ class QuantumChemistryPySCF(QuantumChemistryBase):
             kwargs["two_body_integrals"] = g_ao
             kwargs["one_body_integrals"] = h_ao
             kwargs["orbital_coefficients"] = mo_coeff
+            kwargs["orbital_type"] = "hf"
 
             if "nuclear_repulsion" not in kwargs:
                 kwargs["nuclear_repulsion"] = mol.energy_nuc()

{tequila-basic-1.9.3 → tequila-basic-1.9.5}/src/tequila/quantumchemistry/qc_base.py

@@ -94,7 +94,7 @@ class QuantumChemistryBase:
         else:
             self.integral_manager = self.initialize_integral_manager(active_orbitals=active_orbitals,
                                                                      reference_orbitals=reference_orbitals,
-                                                                     orbitals=orbitals, frozen_orbitals=frozen_orbitals, orbital_type=orbital_type, *args,
+                                                                     orbitals=orbitals, frozen_orbitals=frozen_orbitals, orbital_type=orbital_type, basis_name=self.parameters.basis_set, *args,
                                                                      **kwargs)
         
         if orbital_type is not None and orbital_type.lower() == "native":
@@ -109,15 +109,23 @@ class QuantumChemistryBase:
 
     @classmethod
     def from_tequila(cls, molecule, transformation=None, *args, **kwargs):
-        c, h1, h2 = molecule.get_integrals()
+        c = molecule.integral_manager.constant_term
+        h1 = molecule.integral_manager.one_body_integrals
+        h2 = molecule.integral_manager.two_body_integrals
+        S = molecule.integral_manager.overlap_integrals
+        active_orbitals = [o.idx_total for o in molecule.integral_manager.active_orbitals]
         if transformation is None:
             transformation = molecule.transformation
+        parameters = molecule.parameters
         return cls(nuclear_repulsion=c,
                    one_body_integrals=h1,
                    two_body_integrals=h2,
-                   n_electrons=molecule.n_electrons,
+                   overlap_integrals = S,
+                   orbital_coefficients = molecule.integral_manager.orbital_coefficients,
+                   active_orbitals= active_orbitals,
                    transformation=transformation,
-                   parameters=molecule.parameters, *args, **kwargs)
+                   orbital_type=molecule.integral_manager._orbital_type,
+                   parameters=parameters, *args, **kwargs)
 
     def supports_ucc(self):
         """
@@ -543,11 +551,13 @@ class QuantumChemistryBase:
 
         return manager
 
-    def transform_orbitals(self, orbital_coefficients, *args, **kwargs):
+    def transform_orbitals(self, orbital_coefficients, ignore_active_space=False, name=None, *args, **kwargs):
         """
         Parameters
         ----------
-        orbital_coefficients: second index is new orbital indes, first is old orbital index (summed over)
+        orbital_coefficients: second index is new orbital indes, first is old orbital index (summed over), indices are assumed to be defined on the active space
+        ignore_active_space: if true orbital_coefficients are not assumed to be given in the active space
+        name: str, name the new orbitals
         args
         kwargs
 
@@ -556,9 +566,20 @@ class QuantumChemistryBase:
         New molecule with transformed orbitals
         """
 
+        U = numpy.eye(self.integral_manager.orbital_coefficients.shape[0])
+        # mo_coeff by default only acts on the active space
+        active_indices = [o.idx_total for o in self.integral_manager.active_orbitals]
+
+        if ignore_active_space:
+            U = orbital_coefficients
+        else:
+            for kk,k in enumerate(active_indices):
+                for ll,l in enumerate(active_indices):
+                    U[k][l] = orbital_coefficients[kk][ll]
+
         # can not be an instance of a specific backend (otherwise we get inconsistencies with classical methods in the backend)
         integral_manager = copy.deepcopy(self.integral_manager)
-        integral_manager.transform_orbitals(U=orbital_coefficients)
+        integral_manager.transform_orbitals(U=U, name=name)
         result = QuantumChemistryBase(parameters=self.parameters, integral_manager=integral_manager, transformation=self.transformation)
         return result
     
@@ -583,7 +604,7 @@ class QuantumChemistryBase:
         else:
             integral_manager = copy.deepcopy(self.integral_manager)
             integral_manager.transform_to_native_orbitals()
-            result = QuantumChemistryBase(parameters=self.parameters, integral_manager=integral_manager, orbital_type="native", transformation=self.transformation)
+            result = QuantumChemistryBase(parameters=self.parameters, integral_manager=integral_manager, transformation=self.transformation)
             return result
 
 
@@ -645,6 +666,68 @@ class QuantumChemistryBase:
         """
         return 2 * len(self.integral_manager.active_reference_orbitals)
 
+    def make_annihilation_op(self, orbital, coefficient=1.0):
+        """
+        Compute annihilation operator on spin-orbital in qubit representation
+        Spin-orbital order is always (up,down,up,down,...)
+        """
+        assert orbital<=self.n_orbitals*2
+        aop = openfermion.ops.FermionOperator(f'{orbital}', coefficient)
+        return self.transformation(aop)
+
+    def make_creation_op(self, orbital, coefficient=1.0):
+        """
+        Compute creation operator on spin-orbital in qubit representation
+        Spin-orbital order is always (up,down,up,down,...)
+        """
+        assert orbital<=self.n_orbitals*2
+        cop = openfermion.ops.FermionOperator(f'{orbital}^', coefficient)
+        return self.transformation(cop)
+
+    def make_number_op(self, orbital):
+        """
+        Compute number operator on spin-orbital in qubit representation
+        Spin-orbital order is always (up,down,up,down,...)
+        """
+        num_op = self.make_creation_op(orbital) * self.make_annihilation_op(orbital)
+        return num_op
+    
+    def make_sz_op(self):
+        """
+        Compute the spin_z operator of the molecule in qubit representation
+        """
+        sz = QubitHamiltonian()
+        for i in range(0, self.n_orbitals * 2, 2):
+            one = 0.5 * self.make_creation_op(i) * self.make_annihilation_op(i)
+            two = 0.5 * self.make_creation_op(i+1) * self.make_annihilation_op(i+1)
+            sz += (one - two)
+        return sz
+
+    def make_sp_op(self):
+        """
+        Compute the spin+ operator of the molecule in qubit representation
+        """
+        sp = QubitHamiltonian()
+        for i in range(self.n_orbitals):
+            sp += self.make_creation_op(i*2) * self.make_annihilation_op(i*2 + 1)
+        return sp
+
+    def make_sm_op(self):
+        """
+        Compute the spin- operator of the molecule in qubit representation
+        """
+        sm = QubitHamiltonian()
+        for i in range(self.n_orbitals):
+            sm += self.make_creation_op(i*2 + 1) * self.make_annihilation_op(i*2)
+        return sm
+
+    def make_s2_op(self):
+        """
+        Compute the spin^2 operator of the molecule in qubit representation
+        """
+        s2_op = self.make_sm_op() * self.make_sp_op() + self.make_sz_op() * (self.make_sz_op() + 1)
+        return s2_op
+
     def make_hamiltonian(self, *args, **kwargs) -> QubitHamiltonian:
         """
         Parameters
@@ -805,13 +888,13 @@ class QuantumChemistryBase:
         """
         if U is None:
             U = QCircuit()
-
-        # consistency
-        consistency = [x < self.n_orbitals for x in U.qubits]
-        if not all(consistency):
-            warnings.warn(
-                "hcb_to_me: given circuit is not defined on the first {} qubits. Is this a HCB circuit?".format(
-                    self.n_orbitals))
+        else:
+            ups = [self.transformation.up(i.idx) for i in self.orbitals]
+            consistency = [x in ups for x in U.qubits]
+            if not all(consistency):
+                warnings.warn(
+                    "hcb_to_me: given circuit is not defined on all first {} qubits. Is this a HCB circuit?".format(
+                        self.n_orbitals))
 
         # map to alpha qubits
         if condensed:
@@ -1939,7 +2022,7 @@ class QuantumChemistryBase:
             self._rdm2 = _assemble_rdm2_spinful(evals_2) if get_rdm2 else self._rdm2
 
         if get_rdm2:
-            rdm2 = NBodyTensor(elems=self.rdm2, ordering="dirac")
+            rdm2 = NBodyTensor(elems=self.rdm2, ordering="dirac", verify=False)
             rdm2.reorder(to=ordering)
             rdm2 = rdm2.elems
             self._rdm2 = rdm2

{tequila-basic-1.9.3 → tequila-basic-1.9.5}/src/tequila/version.py

@@ -1,2 +1,2 @@
-__version__ = "1.9.3"
+__version__ = "1.9.5"
 __author__ = "Tequila Developers "

{tequila-basic-1.9.3 → tequila-basic-1.9.5/src/tequila_basic.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: tequila-basic
-Version: 1.9.3
+Version: 1.9.5
 Summary: A High-Level Abstraction Framework for Quantum Algorithms
 Home-page: https://github.com/tequilahub/tequila
 Author: Tequila Developers 
@@ -32,7 +32,7 @@ Tequila can execute the underlying quantum expectation values on state of the ar
 - [talks and slides](https://kottmanj.github.io/talks_and_material/)  
 
 # Installation
-Recommended Python version is 3.8-3.9.   
+Recommended Python version is 3.9 - 3.10.   
 Tequila supports linux, osx and windows. However, not all optional dependencies are supported on windows.  
 
 ## Install from PyPi
@@ -258,6 +258,14 @@ A.G. Cadavid, I. Montalban, A. Dalal, E. Solano, N.N. Hegade
 Efficient DCQO Algorithm within the Impulse Regime for Portfolio Optimization  
 [arxiv:2308.15475](https://arxiv.org/abs/2308.15475)  
 
+A. Anand, K. Brown  
+Hamiltonians, groups, graphs and ansätze  
+[arxiv:2312.17146](https://arxiv.org/abs/2312.17146)  
+
+P.W.K. Jensen, E.R. Kjellgren, P. Reinholdt, K.M. Ziems, S. Coriani, J. Kongsted, S. Sauer  
+Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing  
+[arxiv:2312.12386](https://arxiv.org/abs/2312.12386)  
+
 Let us know, if you want your research project and/or tutorial to be included in this list!
 
 # Dependencies
@@ -285,7 +293,7 @@ Currently supported
 ### [Psi4](https://github.com/psi4/psi4).
 In a conda environment this can be installed with
 ```bash
-conda install psi4 -c psi4
+conda install psi4 -c conda-forge
 ```
 Here is a small [tutorial](https://nbviewer.org/github/tequilahub/tequila-tutorials/blob/main/chemistry/ChemistryModule.ipynb) that illustrates the usage.
 

{tequila-basic-1.9.3 → tequila-basic-1.9.5}/src/tequila_basic.egg-info/SOURCES.txt

@@ -51,7 +51,6 @@ src/tequila/optimizers/_containers.py
 src/tequila/optimizers/optimizer_base.py
 src/tequila/optimizers/optimizer_gd.py
 src/tequila/optimizers/optimizer_gpyopt.py
-src/tequila/optimizers/optimizer_phoenics.py
 src/tequila/optimizers/optimizer_scipy.py
 src/tequila/quantumchemistry/__init__.py
 src/tequila/quantumchemistry/chemistry_tools.py
@@ -110,7 +109,6 @@ tests/test_mappings.py
 tests/test_noise.py
 tests/test_noise_opt.py
 tests/test_objectives.py
-tests/test_phoenics.py
 tests/test_pyzx.py
 tests/test_qasm.py
 tests/test_qtensor.py

{tequila-basic-1.9.3 → tequila-basic-1.9.5}/tests/test_noise_opt.py

@@ -59,20 +59,6 @@ def test_bit_flip_scipy_hessian(p, method):
     result = tq.optimizer_scipy.minimize(objective=O, samples=1, backend=simulator, method=method, noise=NM, tol=1.e-4,
                                          silent=False)
 
-
-@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("p", numpy.random.uniform(0.1, .4, 1))
-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'))
-    O = ExpectationValue(U=U, H=H)
-    NM = BitFlip(p, 1)
-    result = tq.optimizers.optimizer_phoenics.minimize(objective=O, maxiter=3, samples=1, backend=simulator, noise=NM)
-
-
 @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("p", numpy.random.uniform(0.1, .4, 1))