Develop into main to test automated workflow for Sphinx documentation.

.github/workflows/continuous_integration.yml

@@ -73,7 +73,7 @@ jobs:
 
     - name: Install pyscf
       run: |
-        python -m pip install pyscf==2.4.0
+        python -m pip install pyscf
         python -m pip install git+https://github.com/pyscf/semiempirical
       if: always()
 

.github/workflows/deploy_docs.yml

@@ -0,0 +1,42 @@
+name: Build & deploy sphinx document
+
+on:
+  workflow_dispatch:
+  push:
+    branches:
+      - main
+
+jobs:
+  build-deploy:
+    name: Build & deploy sphinx document
+    runs-on: ubuntu-latest
+    permissions:
+      contents: write
+    steps:
+      - name: Checkout
+        uses: actions/checkout@v4
+
+      - name: Set up python
+        uses: actions/setup-python@v5
+        with:
+          python-version: "3.11"
+
+      - name: Install Dependencies
+        run: |
+          python -m pip install sphinx sphinx_rtd_theme nbsphinx
+          python -m pip install .
+
+      - name: Run build command
+        run: |
+          sphinx-apidoc -o ./docs/source ./tangelo
+          sphinx-build -M html ./docs/source ./docs/build -E
+
+      - name: Deploy to GitHub Pages
+        uses: peaceiris/actions-gh-pages@v4
+        with:
+          publish_branch: gh-pages
+          github_token: ${{ secrets.GITHUB_TOKEN }}
+          publish_dir: ./docs/build/html
+          force_orphan: true
+          user_name: 'github-actions[bot]'
+          user_email: 'github-actions[bot]@users.noreply.github.com'

.gitignore

@@ -0,0 +1,5 @@
+**/__pycache__
+.pytest_cache
+**egg-info
+**/.DS_Store
+**/build

CHANGELOG.md

@@ -2,6 +2,22 @@
 
 This file documents the main changes between versions of the code.
 
+## [0.4.3] - 2024-05-21
+
+### Added
+
+- DMET: HF and MP2 solvers
+- DMET: fragment active space can be specified by usrs as a callable function (see DMET notebook)
+
+### Changed
+
+- Copyrights (SandboxAQ 2024)
+- Call to qiskit state vector simulator and IBM Q hardware experiment submissions (compatibility with Qiskit v1.0)
+
+
+### Deprecated / Removed
+
+
 ## [0.4.2] - 2023-12-20
 
 ### Added

tangelo/_version.py

@@ -14,4 +14,4 @@
 
 """ Define version number here. It is read in setup.py, and bumped automatically
 when using the new release Github action. """
-__version__ = "0.4.2"
+__version__ = "0.4.3"

tangelo/algorithms/classical/mp2_solver.py

@@ -83,7 +83,14 @@ def simulate(self):
         if self.uhf:
             self.mp2_fragment = self.mp.UMP2(self.mean_field, frozen=self.frozen)
         else:
-            self.mp2_fragment = self.mp.RMP2(self.mean_field, frozen=self.frozen)
+            import pyscf
+            if pyscf.__version__ == '2.5.0' and self.mean_field.istype('ROHF'):
+                mf = self.mean_field
+                mf = mf.remove_soscf()
+                mf = mf.to_uhf()
+                self.mp2_fragment = self.mp.UMP2(mf, frozen=self.frozen, mo_coeff=mf.mo_coeff, mo_occ=None)
+            else:
+                self.mp2_fragment = self.mp.RMP2(self.mean_field, frozen=self.frozen)
 
         self.mp2_fragment.verbose = 0
         _, self.mp2_t2 = self.mp2_fragment.kernel()

tangelo/algorithms/variational/adapt_vqe_solver.py

@@ -319,7 +319,7 @@ def choose_operator(self, gradients, tolerance=1e-3):
         max_partial = gradients[sorted_op_indices[-1]]
 
         if self.verbose:
-            print(f"LARGEST PARTIAL DERIVATIVE: {max_partial :4E}")
+            print(f"LARGEST PARTIAL DERIVATIVE: {max_partial:4E}")
 
         return [sorted_op_indices[-1]] if max_partial >= tolerance else []
 

tangelo/linq/circuit.py

@@ -24,6 +24,7 @@
 import warnings
 
 import numpy as np
+import sympy as sp
 from cirq.contrib.svg import SVGCircuit
 
 from tangelo.linq import Gate
@@ -180,14 +181,26 @@ def applied_gates(self):
         return self._applied_gates if "CMEASURE" in self.counts else self._gates
 
     def draw(self):
-        """Method to output a prettier version of the circuit for use in jupyter notebooks that uses cirq SVGCircuit"""
-        # circular import
+        """Method to output a prettier version of the circuit
+        for use in jupyter notebooks that uses cirq SVGCircuit"""
         from tangelo.linq.translator.translate_cirq import translate_c_to_cirq
-        cirq_circ = translate_c_to_cirq(self)
-        # Remove identity gates that are added in translate_c_to_cirq (to ensure all qubits are initialized) before drawing.
+        circuit_copy = self.copy()
+        for gate in circuit_copy._gates:
+            if gate.parameter and isinstance(gate.parameter, str):
+                gate.parameter = self._string_to_sympy(gate)
+
+        cirq_circ = translate_c_to_cirq(circuit_copy)
         cirq_circ.__delitem__(0)
         return SVGCircuit(cirq_circ)
 
+    def _string_to_sympy(self, gate):
+        """Convert a gate parameter (type string) to a sympy symbol"""
+        try:
+            return sp.symbols(gate.parameter)
+        except Exception as e:
+            print(f"Error converting {gate.parameter} to sympy symbol: {e}")
+            return gate.parameter
+
     def copy(self):
         """Return a deepcopy of circuit"""
         return Circuit(copy.deepcopy(self._gates), n_qubits=self._qubits_simulated, name=self.name, cmeasure_control=copy.deepcopy(self._cmeasure_control))
@@ -427,6 +440,13 @@ def finalize_cmeasure_control(self):
         if isinstance(self._cmeasure_control, ClassicalControl):
             self._cmeasure_control.finalize()
 
+    def fix_variational_parameters(self):
+        """Fix all variational parameters in this circuit, making the corresponding gates non-variational."""
+
+        for gate in self._variational_gates:
+            gate.is_variational = False
+        self._variational_gates = []
+
 
 def stack(*circuits):
     """ Take list of circuits as input, and stack them (e.g concatenate them along the

tangelo/linq/tests/test_translator_circuit.py

@@ -180,6 +180,25 @@ def test_qiskit(self):
         sim_results = qiskit_simulator.run(translated_circuit).result()
         np.testing.assert_array_almost_equal(sim_results.get_statevector(translated_circuit), reference_big_msq, decimal=6)
 
+    @unittest.skipIf("qiskit" not in installed_backends, "Test Skipped: Backend not available \n")
+    def test_qiskit_multi_control(self):
+        from qiskit import QuantumCircuit
+
+        for g in ["CRX", "CRY", "CRZ", "CPHASE"]:
+            c = Circuit([Gate(g, 2, control=[0, 1], parameter=1.)])
+            c_qiskit = translate_c(c, target="qiskit")
+            q = QuantumCircuit(3)
+            if g == "CRX":
+                q.mcrx(1., [0, 1], 2)
+            elif g == "CRY":
+                q.mcry(1., [0, 1], 2)
+            elif g == "CRZ":
+                q.mcrz(1., [0, 1], 2)
+            elif g == "CPHASE":
+                q.mcp(1., [0, 1], 2)
+
+            assert c_qiskit.data == q.data
+
     @unittest.skipIf("cirq" not in installed_backends, "Test Skipped: Backend not available \n")
     def test_cirq(self):
         """

tangelo/linq/translator/translate_qiskit.py

@@ -55,6 +55,10 @@ def get_qiskit_gates():
     GATE_QISKIT["CRX"] = qiskit.QuantumCircuit.crx
     GATE_QISKIT["CRY"] = qiskit.QuantumCircuit.cry
     GATE_QISKIT["CRZ"] = qiskit.QuantumCircuit.crz
+    GATE_QISKIT["MCRX"] = qiskit.QuantumCircuit.mcrx
+    GATE_QISKIT["MCRY"] = qiskit.QuantumCircuit.mcry
+    GATE_QISKIT["MCRZ"] = qiskit.QuantumCircuit.mcrz
+    GATE_QISKIT["MCPHASE"] = qiskit.QuantumCircuit.mcp
     GATE_QISKIT["CNOT"] = qiskit.QuantumCircuit.cx
     GATE_QISKIT["SWAP"] = qiskit.QuantumCircuit.swap
     GATE_QISKIT["XX"] = qiskit.QuantumCircuit.rxx
@@ -95,14 +99,17 @@ def translate_c_to_qiskit(source_circuit: Circuit, save_measurements=False, no_c
     # Maps the gate information properly. Different for each backend (order, values)
     for gate in source_circuit._gates:
         if gate.control is not None:
-            if len(gate.control) > 1:
+            if (len(gate.control) > 1) and (gate.name not in {"CRX", "CRY", "CRZ", "CPHASE"}):
                 raise ValueError('Multi-controlled gates not supported with qiskit. Gate {gate.name} with controls {gate.control} is not allowed')
         if gate.name in {"H", "Y", "X", "Z", "S", "T"}:
             (GATE_QISKIT[gate.name])(target_circuit, gate.target[0])
         elif gate.name in {"RX", "RY", "RZ", "PHASE"}:
             (GATE_QISKIT[gate.name])(target_circuit, gate.parameter, gate.target[0])
         elif gate.name in {"CRX", "CRY", "CRZ", "CPHASE"}:
-            (GATE_QISKIT[gate.name])(target_circuit, gate.parameter, gate.control[0], gate.target[0])
+            if len(gate.control) > 1:
+                (GATE_QISKIT["M" + gate.name])(target_circuit, gate.parameter, gate.control, gate.target[0])
+            else:
+                (GATE_QISKIT[gate.name])(target_circuit, gate.parameter, gate.control[0], gate.target[0])
         elif gate.name in {"CNOT", "CH", "CX", "CY", "CZ"}:
             (GATE_QISKIT[gate.name])(target_circuit, gate.control[0], gate.target[0])
         elif gate.name in {"SWAP"}:

tangelo/toolboxes/ansatz_generator/adapt_ansatz.py

@@ -106,7 +106,11 @@ def update_var_params(self, var_params):
 
     def prepare_reference_state(self):
         """Prepare a circuit generating the HF reference state."""
-        if self.reference_state.upper() == "HF":
+        if isinstance(self.reference_state, Circuit):
+            ref_circuit = self.reference_state.copy()
+            ref_circuit.fix_variational_parameters()
+            return ref_circuit
+        elif self.reference_state.upper() == "HF":
             return get_reference_circuit(n_spinorbitals=self.n_spinorbitals, n_electrons=self.n_electrons,
                                          mapping=self.mapping, up_then_down=self.up_then_down, spin=self.spin)
         else:

tangelo/toolboxes/ansatz_generator/hea.py

@@ -44,18 +44,25 @@ class HEA(Ansatz):
         n_qubits (int) : The number of qubits in the ansatz.
             Default, None.
         n_electrons (int) : Self-explanatory.
-        reference_state (str): "HF": Hartree-Fock reference state. "zero": for
-            no reference state. Default: "HF".
+        reference_state (str, Circuit): "HF": Hartree-Fock reference state. "zero": for
+            no reference state. Can also be a Circuit object, in which case a copy of
+            circuit with variational parameters fixed is used. Default: "HF".
         """
 
     def __init__(self, molecule=None, mapping="jw", up_then_down=False,
                  n_layers=2, rot_type="euler", n_qubits=None, n_electrons=None,
                  spin=None, reference_state="HF"):
 
-        if not (bool(molecule) ^ (bool(n_qubits) and (bool(n_electrons) | (reference_state == "zero")))):
-            raise ValueError(f"A molecule OR qubit + electrons number must be "
-                             "provided when instantiating the HEA with the HF reference state. "
-                             "For reference_state='zero', only the number of qubits is needed.")
+        # Ensure sufficient parameters are passed to instantiate this HEA with the given reference state
+        if isinstance(reference_state, Circuit):
+            if not bool(molecule) and not bool(n_qubits):
+                raise ValueError('Either a molecule or a qubit number must be specified to instantiate a HEA with a Circuit reference state.')
+        elif reference_state == 'HF':
+            if not bool(molecule) and not (bool(n_qubits) and bool(n_electrons)):
+                raise ValueError('Either a molecule or a qubit number + electron number must be specified to instantiate a HEA with the "HF" reference state.')
+        elif reference_state == 'zero':
+            if not bool(molecule) and not bool(n_qubits):
+                raise ValueError('Either a molecule or a qubit number must be specified to instantiate a HEA with the "zero" reference state.')
 
         if n_qubits:
             self.n_qubits = n_qubits
@@ -124,6 +131,12 @@ def set_var_params(self, var_params=None):
 
     def prepare_reference_state(self):
         """Prepare a circuit generating the HF reference state."""
+
+        if isinstance(self.reference_state, Circuit):
+            ref_circuit = self.reference_state.copy()
+            ref_circuit.fix_variational_parameters()
+            return ref_circuit
+
         if self.reference_state not in self.supported_reference_state:
             raise ValueError(f"{self.reference_state} not in supported reference state methods of:{self.supported_reference_state}")
 

tangelo/toolboxes/ansatz_generator/ilc.py

@@ -73,9 +73,10 @@ class ILC(Ansatz):
         max_ilc_gens (int or None): Maximum number of generators allowed in the ansatz. If None,
             one generator from each DIS group is selected. If int, then min(|DIS|, max_ilc_gens)
             generators are selected in order of decreasing |dEILC/dtau|. Default, None.
-        reference_state (string): The reference state id for the ansatz. The
-            supported reference states are stored in the supported_reference_state
-            attributes. Default, "HF".
+        reference_state (string, Circuit): The reference state id for the ansatz. If a Circuit object
+            is passed, then a copy of this circuit overrides the qmf_circuit and its variational
+            parameters override qmf_var_params. The supported string reference states are stored in the
+            supported_reference_state attributes. Default, "HF".
     """
 
     def __init__(self, molecule, mapping="jw", up_then_down=False, acs=None,
@@ -114,14 +115,24 @@ def __init__(self, molecule, mapping="jw", up_then_down=False, acs=None,
                                                       self.n_spinorbitals, self.n_electrons,
                                                       self.up_then_down, self.spin)
 
+        # If a circuit is supplied as the reference state use this as the QMF circuit
+        # while retaining all variational parameters:
+        if isinstance(reference_state, Circuit):
+            self.qmf_circuit = reference_state.copy()
+            self.qmf_var_params = [
+                gate.parameter for gate in reference_state._variational_gates
+            ]
+            self.n_qmf_params = len(self.qmf_var_params)
+        else:
+            self.qmf_circuit = qmf_circuit
+            self.n_qmf_params = 2 * self.n_qubits
+
         self.qmf_var_params = np.array(qmf_var_params) if isinstance(qmf_var_params, list) else qmf_var_params
         if not isinstance(self.qmf_var_params, np.ndarray):
             self.qmf_var_params = init_qmf_from_hf(self.n_spinorbitals, self.n_electrons,
                                                    self.mapping, self.up_then_down, self.spin)
         if self.qmf_var_params.size != 2 * self.n_qubits:
             raise ValueError("The number of QMF variational parameters must be 2 * n_qubits.")
-        self.n_qmf_params = 2 * self.n_qubits
-        self.qmf_circuit = qmf_circuit
 
         self.acs = acs
         self.ilc_tau_guess = ilc_tau_guess
@@ -172,6 +183,7 @@ def set_var_params(self, var_params=None):
             # Initialize ILC parameters by matrix diagonalization (see Appendix B, Refs. 1 & 2).
             elif var_params == "diag":
                 initial_var_params = get_ilc_params_by_diag(self.qubit_ham, self.acs, self.qmf_var_params)
+
             # Insert the QMF variational parameters at the beginning.
             initial_var_params = np.concatenate((self.qmf_var_params, initial_var_params))
         else:
@@ -187,11 +199,18 @@ def prepare_reference_state(self):
         wavefunction with HF, multi-reference state, etc). These preparations must be consistent
         with the transform used to obtain the qubit operator. """
 
+        # Note: because reference state parameters are needed in this ansatz, the reference state circuit
+        # is simply copied and stored in self.qmf_circuit:
+        if isinstance(self.reference_state, Circuit):
+            return self.qmf_circuit
+
         if self.reference_state not in self.supported_reference_state:
             raise ValueError(f"Only supported reference state methods are: "
                              f"{self.supported_reference_state}.")
+
         if self.reference_state == "HF":
             reference_state_circuit = get_qmf_circuit(self.qmf_var_params, True)
+
         return reference_state_circuit
 
     def build_circuit(self, var_params=None):

tangelo/toolboxes/ansatz_generator/puccd.py

@@ -38,8 +38,9 @@ class pUCCD(Ansatz):
 
     Args:
         molecule (SecondQuantizedMolecule): Self-explanatory.
-        reference_state (string): String refering to an initial state.
-            Default: "HF".
+        reference_state (string, Circuit): String refering to an initial state.
+            Can also be a Circuit object, in which case a copy of
+            circuit with variational parameters fixed is used. Default: "HF".
     """
 
     def __init__(self, molecule, reference_state="HF"):
@@ -100,6 +101,11 @@ def prepare_reference_state(self):
         the qubit operator.
         """
 
+        if isinstance(self.reference_state, Circuit):
+            reference_state_circuit = self.reference_state.copy()
+            reference_state_circuit.fix_variational_parameters()
+            return reference_state_circuit
+
         if self.reference_state not in self.supported_reference_state:
             raise ValueError(f"Only supported reference state methods are:{self.supported_reference_state}")