ffsim 0.0.78__tar.gz → 0.0.79__tar.gz

{ffsim-0.0.78 → ffsim-0.0.79}/CONTRIBUTING.md

@@ -7,7 +7,7 @@ The instructions on this page won't work natively on Windows. For ffsim developm
 To set up ffsim for development, install it from source in editable mode along with the development requirements:
 
 ```bash
-pip install -e ".[dev]"
+pip install -e . --group dev
 ```
 
 To install the git pre-commit hooks, run
@@ -57,10 +57,7 @@ substituting `<environment name>` with the name of the tox environment for the c
 
 ## Run code checks directly
 
-Running the code checks directly using the corresponding software tool can be useful and allows you to:
-
-- Automatically fix lint and formatting errors.
-- Build the documentation without deleting cached files.
+Running the code checks directly using the corresponding software tool gives you more flexibility and allows you to automatically fix lint and formatting errors.
 
 ### Run tests
 
@@ -101,6 +98,4 @@ sphinx-build -b html -W docs/ docs/_build/html
 
 ## View locally built documentation
 
-After building the docs using either the [tox command](#run-code-checks-using-tox) or the [sphinx command](#build-documentation), open the file `docs/_build/html/index.html` in your web browser. For rapid iterations, the sphinx command is preferred because it retains cached files.
-Building the documentation can consume significant CPU because the tutorial notebooks are executed.
-The tox command deletes cached files so it will execute all the notebooks every time, while the sphinx command only executes notebooks if they were modified from the previous run.
+After building the documentation, open the file `docs/_build/html/index.html` in your web browser.

{ffsim-0.0.78 → ffsim-0.0.79}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: ffsim
-Version: 0.0.78
+Version: 0.0.79
 Classifier: License :: OSI Approved :: Apache Software License
 Classifier: Programming Language :: Python
 Classifier: Programming Language :: Python :: 3 :: Only
@@ -44,13 +44,13 @@ Documentation is located at the [project website](https://qiskit-community.githu
 
 <!-- start installation -->
 
-We recommend installing ffsim using pip when possible:
+On Linux and macOS, you can install ffsim using pip:
 
 ```bash
 pip install ffsim
 ```
 
-This method won't work natively on Windows, however. Refer to the [installation instructions](https://qiskit-community.github.io/ffsim/install.html) for information about using ffsim on Windows, as well as instructions for installing from source and running ffsim in a container.
+See the [installation instructions](https://qiskit-community.github.io/ffsim/install.html) for information about using ffsim on Windows, as well as instructions for installing from source and running ffsim in a container.
 
 <!-- end installation -->
 

{ffsim-0.0.78 → ffsim-0.0.79}/README.md

@@ -14,13 +14,13 @@ Documentation is located at the [project website](https://qiskit-community.githu
 
 <!-- start installation -->
 
-We recommend installing ffsim using pip when possible:
+On Linux and macOS, you can install ffsim using pip:
 
 ```bash
 pip install ffsim
 ```
 
-This method won't work natively on Windows, however. Refer to the [installation instructions](https://qiskit-community.github.io/ffsim/install.html) for information about using ffsim on Windows, as well as instructions for installing from source and running ffsim in a container.
+See the [installation instructions](https://qiskit-community.github.io/ffsim/install.html) for information about using ffsim on Windows, as well as instructions for installing from source and running ffsim in a container.
 
 <!-- end installation -->
 

{ffsim-0.0.78 → ffsim-0.0.79}/docs/_templates/autosummary/class.rst

@@ -26,6 +26,10 @@
       ~{{ name }}.{{ item }}
    {%- endfor %}
    {% endif %}
+   {%- for item in methods if item not in inherited_members and item != '__init__' %}
+
+   .. automethod:: {{ item }}
+   {%- endfor %}
    {%- for item in ns.protocol_methods %}
 
    .. automethod:: {{ item }}

{ffsim-0.0.78 → ffsim-0.0.79}/docs/conf.py

@@ -24,7 +24,6 @@ extensions = [
     "sphinx.ext.intersphinx",
     "sphinx.ext.mathjax",
     "sphinx.ext.viewcode",
-    "sphinx.ext.extlinks",
     "sphinx_autodoc_typehints",
     "myst_parser",
     "nbsphinx",

{ffsim-0.0.78 → ffsim-0.0.79}/docs/install.md

@@ -15,6 +15,8 @@ ffsim is available on [PyPI](https://pypi.org/project/ffsim/). You can install i
 pip install ffsim
 ```
 
+For improved performance on [x86](https://en.wikipedia.org/wiki/X86) systems, considering [installing from source](#install-from-source).
+
 ## Install from source
 
 You can use pip to install ffsim from source. For example:
@@ -25,6 +27,10 @@ cd ffsim
 pip install .
 ```
 
+Installing from source may improve performance on x86 systems because the Rust extensions in the PyPI wheels are compiled with `-C target-cpu=x86-64`, which targets the baseline x86-64 instruction set for broad compatibility. When you build from source, ffsim is configured to compile its Rust extensions with `-C target-cpu=native`, so the Rust compiler can emit optimized instructions (e.g., AVX2, AVX-512) for your specific CPU.
+
+Similarly, you can install [PySCF](https://pyscf.org/) from source with `-DBUILD_MARCH_NATIVE=ON` to enable CPU-specific optimizations in PySCF's C extensions. See [PySCF's installation instructions](https://pyscf.org/user/install.html#build-from-source) for details.
+
 ## Use within Docker
 
 We provide a [Dockerfile](https://github.com/qiskit-community/ffsim/blob/main/Dockerfile) and a [compose.yaml](https://github.com/qiskit-community/ffsim/blob/main/compose.yaml) file, which you can use to build a [Docker](https://www.docker.com/) image with just a few simple commands:

{ffsim-0.0.78 → ffsim-0.0.79}/pyproject.toml

@@ -5,7 +5,7 @@ build-backend = "maturin"
 [project]
 name = "ffsim"
 requires-python = ">=3.10"
-version = "0.0.78"
+version = "0.0.79"
 description = "Faster simulation of fermionic quantum circuits."
 readme = "README.md"
 license = { file = "LICENSE" }
@@ -45,17 +45,19 @@ dev = [
     "coverage",
     "maturin",
     "mypy",
+    "pre-commit",
+    "pytest",
+    "ruff",
+    "typos",
+]
+docs = [
     "myst-parser",
     "nbmake",
     "nbsphinx",
-    "pre-commit",
-    "pytest",
     "qiskit[visualization]",
     "qiskit-sphinx-theme",
-    "ruff",
     "sphinx",
     "sphinx-autodoc-typehints",
-    "typos",
 ]
 
 [tool.maturin]
@@ -140,7 +142,7 @@ commands = [["pytest"]]
 
 [tool.tox.env.coverage]
 description = "check test coverage"
-dependency_groups = ["dev"]
+deps = ["coverage", "pytest"]
 commands = [
     [
         "coverage",
@@ -157,48 +159,43 @@ commands = [
     ],
 ]
 
-[tool.tox.env.type]
-description = "run type check"
-dependency_groups = ["dev"]
-commands = [["mypy"]]
-
-[tool.tox.env.lint]
-description = "check for lint"
+[tool.tox.env.format]
+description = "check formatting"
 skip_install = true
 deps = ["ruff"]
 allowlist_externals = ["cargo"]
 commands = [
     [
         "ruff",
-        "check",
+        "format",
+        "--check",
     ],
     [
         "cargo",
-        "clippy",
+        "fmt",
         "--all",
         "--",
-        "-D",
-        "warnings",
+        "--check",
     ],
 ]
 
-[tool.tox.env.format]
-description = "check formatting"
+[tool.tox.env.lint]
+description = "check for lint"
 skip_install = true
 deps = ["ruff"]
 allowlist_externals = ["cargo"]
 commands = [
     [
         "ruff",
-        "format",
-        "--check",
+        "check",
     ],
     [
         "cargo",
-        "fmt",
+        "clippy",
         "--all",
         "--",
-        "--check",
+        "-D",
+        "warnings",
     ],
 ]
 
@@ -208,10 +205,14 @@ skip_install = true
 deps = ["typos"]
 commands = [["typos"]]
 
+[tool.tox.env.type]
+description = "run type check"
+deps = ["mypy"]
+commands = [["mypy"]]
+
 [tool.tox.env.docs]
 description = "build docs"
-dependency_groups = ["dev"]
-set_env = { SPHINX_APIDOC_OPTIONS = "members,show-inheritance" }
+dependency_groups = ["docs"]
 commands = [
     [
         "python",

{ffsim-0.0.78 → ffsim-0.0.79}/python/ffsim/linalg/__init__.py

@@ -16,11 +16,7 @@ from ffsim.linalg.double_factorized_decomposition import (
     double_factorized_t2_alpha_beta,
     modified_cholesky,
 )
-from ffsim.linalg.givens import (
-    GivensRotation,
-    apply_matrix_to_slices,
-    givens_decomposition,
-)
+from ffsim.linalg.givens import apply_matrix_to_slices, givens_decomposition
 from ffsim.linalg.linalg import (
     expm_multiply_taylor,
     lup,
@@ -38,7 +34,6 @@ from ffsim.linalg.predicates import (
 )
 
 __all__ = [
-    "GivensRotation",
     "apply_matrix_to_slices",
     "double_factorized",
     "double_factorized_t2",

{ffsim-0.0.78 → ffsim-0.0.79}/python/ffsim/linalg/givens.py

@@ -12,37 +12,11 @@
 
 from __future__ import annotations
 
-import cmath
-from typing import NamedTuple
-
 import numpy as np
-from scipy.linalg.blas import zrotg as zrotg_
 
 from ffsim import _lib
 
 
-class GivensRotation(NamedTuple):
-    r"""A Givens rotation.
-
-    A Givens rotation acts on the two-dimensional subspace spanned by the :math:`i`-th
-    and :math:`j`-th basis vectors as
-
-    .. math::
-
-        \begin{pmatrix}
-            c & s \\
-            -s^* & c \\
-        \end{pmatrix}
-
-    where :math:`c` is a real number and :math:`s` is a complex number.
-    """
-
-    c: float
-    s: complex
-    i: int
-    j: int
-
-
 def apply_matrix_to_slices(
     target: np.ndarray,
     mat: np.ndarray,
@@ -73,24 +47,6 @@ def apply_matrix_to_slices(
     return out
 
 
-def zrotg(a: complex, b: complex, tol=1e-12) -> tuple[float, complex]:
-    r"""Safe version of the zrotg BLAS function.
-
-    The BLAS implementation of zrotg can return NaN values if either a or b is very
-    close to zero. This function detects if either a or b is close to zero up to the
-    specified tolerance, in which case it behaves as if it were exactly zero.
-
-    Note that in contrast to ``scipy.linalg.blas.zrotg``, this function returns c as a
-    float rather than a complex.
-    """
-    if cmath.isclose(b, 0.0, abs_tol=tol):
-        return 1.0, 0j
-    if cmath.isclose(a, 0.0, abs_tol=tol):
-        return 0.0, 1 + 0j
-    c, s = zrotg_(a, b)
-    return c.real, s
-
-
 def givens_decomposition(
     mat: np.ndarray, tol: float = 1e-12
 ) -> tuple[list[tuple[float, complex, int, int]], np.ndarray]:

{ffsim-0.0.78 → ffsim-0.0.79}/python/ffsim/qiskit/gates/diag_coulomb_trotter_split_op.py

@@ -46,6 +46,7 @@ class SimulateTrotterDiagCoulombSplitOpJW(Gate):
         *,
         n_steps: int = 1,
         order: int = 0,
+        tol: float = 1e-12,
         label: str | None = None,
     ):
         r"""Create diagonal Coulomb split-operator Trotter evolution gate.
@@ -56,6 +57,8 @@ class SimulateTrotterDiagCoulombSplitOpJW(Gate):
             time: The evolution time.
             n_steps: The number of Trotter steps.
             order: The order of the Trotter decomposition.
+            tol: Tolerance for the Givens decomposition of the orbital rotations.
+                Matrix entries smaller than this value will be treated as equal to zero.
             label: The label of the gate.
         """
         if order < 0:
@@ -66,6 +69,7 @@ class SimulateTrotterDiagCoulombSplitOpJW(Gate):
         self.time = time
         self.n_steps = n_steps
         self.order = order
+        self.tol = tol
         super().__init__(
             "dc_trotter_split_op_jw", 2 * self.hamiltonian.norb, [], label=label
         )
@@ -80,6 +84,7 @@ class SimulateTrotterDiagCoulombSplitOpJW(Gate):
                 time=self.time,
                 n_steps=self.n_steps,
                 order=self.order,
+                tol=self.tol,
             ),
             qubits=qubits,
         )
@@ -91,6 +96,7 @@ def _simulate_trotter_diag_coulomb_split_op(
     time: float,
     n_steps: int = 1,
     order: int = 0,
+    tol: float = 1e-12,
 ) -> Iterator[CircuitInstruction]:
     if n_steps == 0:
         return
@@ -106,10 +112,11 @@ def _simulate_trotter_diag_coulomb_split_op(
             step_time,
             norb=hamiltonian.norb,
             order=order,
+            tol=tol,
         )
     if not np.all(np.diagonal(current_basis) == 1):
         yield CircuitInstruction(
-            OrbitalRotationJW(hamiltonian.norb, current_basis), qubits
+            OrbitalRotationJW(hamiltonian.norb, current_basis, tol=tol), qubits
         )
     yield CircuitInstruction(GlobalPhaseGate(-time * hamiltonian.constant), [])
 
@@ -122,6 +129,7 @@ def _simulate_trotter_step_diag_coulomb_split_op(
     time: float,
     norb: int,
     order: int,
+    tol: float = 1e-12,
 ) -> Generator[CircuitInstruction, None, np.ndarray]:
     diag_coulomb_aa, diag_coulomb_ab = diag_coulomb_mats
     eye = np.eye(norb)
@@ -131,7 +139,9 @@ def _simulate_trotter_step_diag_coulomb_split_op(
                 scipy.linalg.expm(-1j * time * one_body_tensor) @ current_basis
             )
         else:
-            yield CircuitInstruction(OrbitalRotationJW(norb, current_basis), qubits)
+            yield CircuitInstruction(
+                OrbitalRotationJW(norb, current_basis, tol=tol), qubits
+            )
             yield CircuitInstruction(
                 DiagCoulombEvolutionJW(
                     norb,

{ffsim-0.0.78 → ffsim-0.0.79}/python/ffsim/qiskit/gates/double_factorized_trotter.py

@@ -46,6 +46,7 @@ class SimulateTrotterDoubleFactorizedJW(Gate):
         *,
         n_steps: int = 1,
         order: int = 0,
+        tol: float = 1e-12,
         label: str | None = None,
     ):
         r"""Create double-factorized Trotter evolution gate.
@@ -56,6 +57,8 @@ class SimulateTrotterDoubleFactorizedJW(Gate):
             time: The evolution time.
             n_steps: The number of Trotter steps.
             order: The order of the Trotter decomposition.
+            tol: Tolerance for the Givens decomposition of the orbital rotations.
+                Matrix entries smaller than this value will be treated as equal to zero.
             label: The label of the gate.
         """
         if order < 0:
@@ -66,6 +69,7 @@ class SimulateTrotterDoubleFactorizedJW(Gate):
         self.time = time
         self.n_steps = n_steps
         self.order = order
+        self.tol = tol
         super().__init__("df_trotter_jw", 2 * self.hamiltonian.norb, [], label=label)
 
     def _define(self):
@@ -78,6 +82,7 @@ class SimulateTrotterDoubleFactorizedJW(Gate):
                 time=self.time,
                 n_steps=self.n_steps,
                 order=self.order,
+                tol=self.tol,
             ),
             qubits=qubits,
         )
@@ -89,6 +94,7 @@ def _simulate_trotter_double_factorized(
     time: float,
     n_steps: int = 1,
     order: int = 0,
+    tol: float = 1e-12,
 ) -> Iterator[CircuitInstruction]:
     if n_steps == 0:
         return
@@ -106,10 +112,11 @@ def _simulate_trotter_double_factorized(
             norb=hamiltonian.norb,
             order=order,
             z_representation=hamiltonian.z_representation,
+            tol=tol,
         )
     if not np.all(np.diagonal(current_basis) == 1):
         yield CircuitInstruction(
-            OrbitalRotationJW(hamiltonian.norb, current_basis), qubits
+            OrbitalRotationJW(hamiltonian.norb, current_basis, tol=tol), qubits
         )
     yield CircuitInstruction(GlobalPhaseGate(-time * hamiltonian.constant), [])
 
@@ -124,6 +131,7 @@ def _simulate_trotter_step_double_factorized(
     norb: int,
     order: int,
     z_representation: bool,
+    tol: float = 1e-12,
 ) -> Generator[CircuitInstruction, None, np.ndarray]:
     for term_index, time in simulate_trotter_step_iterator(
         1 + len(diag_coulomb_mats), time, order
@@ -135,7 +143,9 @@ def _simulate_trotter_step_double_factorized(
         else:
             orbital_rotation = orbital_rotations[term_index - 1]
             yield CircuitInstruction(
-                OrbitalRotationJW(norb, orbital_rotation.T.conj() @ current_basis),
+                OrbitalRotationJW(
+                    norb, orbital_rotation.T.conj() @ current_basis, tol=tol
+                ),
                 qubits,
             )
             yield CircuitInstruction(

{ffsim-0.0.78 → ffsim-0.0.79}/python/ffsim/qiskit/gates/ucj.py

@@ -44,35 +44,42 @@ class UCJOpSpinBalancedJW(Gate):
     """
 
     def __init__(
-        self, ucj_op: variational.UCJOpSpinBalanced, *, label: str | None = None
+        self,
+        ucj_op: variational.UCJOpSpinBalanced,
+        *,
+        tol: float = 1e-12,
+        label: str | None = None,
     ):
         """Create a new spin-balanced unitary cluster Jastrow (UCJ) gate.
 
         Args:
             ucj_op: The UCJ operator.
+            tol: Tolerance for the Givens decomposition of the orbital rotations.
+                Matrix entries smaller than this value will be treated as equal to zero.
             label: The label of the gate.
         """
         self.ucj_op = ucj_op
+        self.tol = tol
         super().__init__("ucj_balanced_jw", 2 * ucj_op.norb, [], label=label)
 
     def _define(self):
         """Gate decomposition."""
         qubits = QuantumRegister(self.num_qubits)
         self.definition = QuantumCircuit.from_instructions(
-            _ucj_op_spin_balanced_jw(qubits, self.ucj_op),
+            _ucj_op_spin_balanced_jw(qubits, self.ucj_op, tol=self.tol),
             qubits=qubits,
             name=self.name,
         )
 
 
 def _ucj_op_spin_balanced_jw(
-    qubits: Sequence[Qubit], ucj_op: variational.UCJOpSpinBalanced
+    qubits: Sequence[Qubit], ucj_op: variational.UCJOpSpinBalanced, tol: float = 1e-12
 ) -> Iterator[CircuitInstruction]:
     for (diag_coulomb_mat_aa, diag_coulomb_mat_ab), orbital_rotation in zip(
         ucj_op.diag_coulomb_mats, ucj_op.orbital_rotations
     ):
         yield CircuitInstruction(
-            OrbitalRotationJW(ucj_op.norb, orbital_rotation.T.conj()),
+            OrbitalRotationJW(ucj_op.norb, orbital_rotation.T.conj(), tol=tol),
             qubits,
         )
         yield CircuitInstruction(
@@ -84,11 +91,12 @@ def _ucj_op_spin_balanced_jw(
             qubits,
         )
         yield CircuitInstruction(
-            OrbitalRotationJW(ucj_op.norb, orbital_rotation), qubits
+            OrbitalRotationJW(ucj_op.norb, orbital_rotation, tol=tol), qubits
         )
     if ucj_op.final_orbital_rotation is not None:
         yield CircuitInstruction(
-            OrbitalRotationJW(ucj_op.norb, ucj_op.final_orbital_rotation), qubits
+            OrbitalRotationJW(ucj_op.norb, ucj_op.final_orbital_rotation, tol=tol),
+            qubits,
         )
 
 
@@ -103,35 +111,44 @@ class UCJOpSpinUnbalancedJW(Gate):
     """
 
     def __init__(
-        self, ucj_op: variational.UCJOpSpinUnbalanced, *, label: str | None = None
+        self,
+        ucj_op: variational.UCJOpSpinUnbalanced,
+        *,
+        tol: float = 1e-12,
+        label: str | None = None,
     ):
         """Create a new spin-unbalanced unitary cluster Jastrow (UCJ) gate.
 
         Args:
             ucj_op: The UCJ operator.
+            tol: Tolerance for the Givens decomposition of the orbital rotations.
+                Matrix entries smaller than this value will be treated as equal to zero.
             label: The label of the gate.
         """
         self.ucj_op = ucj_op
+        self.tol = tol
         super().__init__("ucj_unbalanced_jw", 2 * ucj_op.norb, [], label=label)
 
     def _define(self):
         """Gate decomposition."""
         qubits = QuantumRegister(self.num_qubits)
         self.definition = QuantumCircuit.from_instructions(
-            _ucj_op_spin_unbalanced_jw(qubits, self.ucj_op),
+            _ucj_op_spin_unbalanced_jw(qubits, self.ucj_op, tol=self.tol),
             qubits=qubits,
             name=self.name,
         )
 
 
 def _ucj_op_spin_unbalanced_jw(
-    qubits: Sequence[Qubit], ucj_op: variational.UCJOpSpinUnbalanced
+    qubits: Sequence[Qubit], ucj_op: variational.UCJOpSpinUnbalanced, tol: float = 1e-12
 ) -> Iterator[CircuitInstruction]:
     for diag_colomb_mat, orbital_rotation in zip(
         ucj_op.diag_coulomb_mats, ucj_op.orbital_rotations
     ):
         yield CircuitInstruction(
-            OrbitalRotationJW(ucj_op.norb, orbital_rotation.transpose(0, 2, 1).conj()),
+            OrbitalRotationJW(
+                ucj_op.norb, orbital_rotation.transpose(0, 2, 1).conj(), tol=tol
+            ),
             qubits,
         )
         yield CircuitInstruction(
@@ -139,11 +156,12 @@ def _ucj_op_spin_unbalanced_jw(
             qubits,
         )
         yield CircuitInstruction(
-            OrbitalRotationJW(ucj_op.norb, orbital_rotation), qubits
+            OrbitalRotationJW(ucj_op.norb, orbital_rotation, tol=tol), qubits
         )
     if ucj_op.final_orbital_rotation is not None:
         yield CircuitInstruction(
-            OrbitalRotationJW(ucj_op.norb, ucj_op.final_orbital_rotation), qubits
+            OrbitalRotationJW(ucj_op.norb, ucj_op.final_orbital_rotation, tol=tol),
+            qubits,
         )
 
 
@@ -153,34 +171,43 @@ class UCJOpSpinlessJW(Gate):
     See :class:`ffsim.UCJOpSpinless` for a description of this gate's unitary.
     """
 
-    def __init__(self, ucj_op: variational.UCJOpSpinless, *, label: str | None = None):
+    def __init__(
+        self,
+        ucj_op: variational.UCJOpSpinless,
+        *,
+        tol: float = 1e-12,
+        label: str | None = None,
+    ):
         """Create a new spinless unitary cluster Jastrow (UCJ) gate.
 
         Args:
             ucj_op: The UCJ operator.
+            tol: Tolerance for the Givens decomposition of the orbital rotations.
+                Matrix entries smaller than this value will be treated as equal to zero.
             label: The label of the gate.
         """
         self.ucj_op = ucj_op
+        self.tol = tol
         super().__init__("ucj_spinless_jw", ucj_op.norb, [], label=label)
 
     def _define(self):
         """Gate decomposition."""
         qubits = QuantumRegister(self.num_qubits)
         self.definition = QuantumCircuit.from_instructions(
-            _ucj_op_spinless_jw(qubits, self.ucj_op),
+            _ucj_op_spinless_jw(qubits, self.ucj_op, tol=self.tol),
             qubits=qubits,
             name=self.name,
         )
 
 
 def _ucj_op_spinless_jw(
-    qubits: Sequence[Qubit], ucj_op: variational.UCJOpSpinless
+    qubits: Sequence[Qubit], ucj_op: variational.UCJOpSpinless, tol: float = 1e-12
 ) -> Iterator[CircuitInstruction]:
     for diag_coulomb_mat, orbital_rotation in zip(
         ucj_op.diag_coulomb_mats, ucj_op.orbital_rotations
     ):
         yield CircuitInstruction(
-            OrbitalRotationSpinlessJW(ucj_op.norb, orbital_rotation.T.conj()),
+            OrbitalRotationSpinlessJW(ucj_op.norb, orbital_rotation.T.conj(), tol=tol),
             qubits,
         )
         yield CircuitInstruction(
@@ -188,10 +215,12 @@ def _ucj_op_spinless_jw(
             qubits,
         )
         yield CircuitInstruction(
-            OrbitalRotationSpinlessJW(ucj_op.norb, orbital_rotation), qubits
+            OrbitalRotationSpinlessJW(ucj_op.norb, orbital_rotation, tol=tol), qubits
         )
     if ucj_op.final_orbital_rotation is not None:
         yield CircuitInstruction(
-            OrbitalRotationSpinlessJW(ucj_op.norb, ucj_op.final_orbital_rotation),
+            OrbitalRotationSpinlessJW(
+                ucj_op.norb, ucj_op.final_orbital_rotation, tol=tol
+            ),
             qubits,
         )

{ffsim-0.0.78 → ffsim-0.0.79}/python/ffsim/trotter/qdrift.py

@@ -405,18 +405,16 @@ def spectral_norm_diag_coulomb(
     # decompose the diag Coulomb mat as a sum of squared one-body operators
     one_body_tensors = one_body_square_decomposition(diag_coulomb_mat)
 
-    # for a rank-1 diag Coulomb mat, we can compute the exact spectral norm
+    # for a rank-1 diag Coulomb mat, we can compute the exact spectral norm in the
+    # number representation. In the Z representation we return an upper bound instead.
     if len(one_body_tensors) == 1:
         one_body_tensor = one_body_tensors[0]
         if z_representation:
-            # TODO this abs is probably not necessary
-            return abs(
-                spectral_norm_one_body_tensor(
-                    one_body_tensor, nelec=nelec, z_representation=True
-                )
-                ** 2
-                - 0.25 * np.trace(diag_coulomb_mat)
+            norm_bound = spectral_norm_one_body_tensor(
+                one_body_tensor, nelec=nelec, z_representation=True
             )
+            quarter_trace = 0.25 * np.trace(diag_coulomb_mat)
+            return max(quarter_trace, norm_bound**2 - quarter_trace)
         return spectral_norm_one_body_tensor(one_body_tensor, nelec=nelec) ** 2
 
     # when the rank is greater than one, we only know how to return an upper bound

{ffsim-0.0.78 → ffsim-0.0.79}/python/ffsim/variational/ucj_spin_unbalanced.py

@@ -527,6 +527,8 @@ class UCJOpSpinUnbalanced(
             ValueError: Interaction pairs list contained duplicate interactions.
             ValueError: Interaction pairs list for alpha-alpha or beta-beta interactions
                 contained lower triangular pairs.
+
+        .. _scipy.optimize.minimize: https://docs.scipy.org/doc/scipy/reference/generated/scipy.optimize.minimize.html
         """
         if isinstance(n_reps, int) and n_reps <= 0:
             raise ValueError(f"n_reps must be at least 1. Got {n_reps}.")