ffsim 0.0.74__tar.gz → 0.0.75__tar.gz

{ffsim-0.0.74 → ffsim-0.0.75}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: ffsim
-Version: 0.0.74
+Version: 0.0.75
 Classifier: License :: OSI Approved :: Apache Software License
 Classifier: Programming Language :: Python
 Classifier: Programming Language :: Python :: 3 :: Only

ffsim-0.0.75/docs/_static/logo-dark.svg

@@ -0,0 +1 @@
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ffsim-0.0.75/docs/_static/logo.svg

@@ -0,0 +1 @@
+<svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 72 72"><circle cx="36" cy="36" r="36" style="fill:#fff"/><path d="M34.001 30.005c-.355 0-.508 0-.508-.254 0-.152.051-.305.102-.61 1.016-4.42 2.134-7.112 4.674-7.112.406 0 .812.102.812.407s-.254.254-.812.508c-.66.305-1.067 1.016-1.067 1.93 0 1.423 1.016 2.134 2.286 2.134 1.32 0 2.49-.864 2.49-2.743s-1.169-3.404-4.37-3.404c-4.927 0-7.67 3.505-9.347 8.382-.254.762-.305.762-1.016.762l-2.947.001c-.56 0-.813.254-.813.813q0 .762.762.762h2.946c.305 0 .407 0 .407.203 0 .102-.05.254-.102.508l-3.2 11.124c-1.423 4.98-2.337 6.605-4.37 6.605-.66 0-.914-.204-.914-.458 0-.406.458-.152 1.22-.66a2.22 2.22 0 0 0 1.016-1.88c0-1.32-.915-2.083-2.286-2.083-1.524 0-2.642 1.22-2.642 2.795 0 2.234 1.676 3.403 3.81 3.403 3.86 0 6.248-2.59 9.042-8.33 1.474-3.1 2.591-6.25 3.81-10.568l.051-.05c0-.153.407-.61.66-.61h7.198c.305 0 .407.001.407.204 0 .102-.05.254-.102.508l-3.2 11.124c-1.423 4.98-2.337 6.605-4.37 6.605-.66 0-.914-.204-.914-.458 0-.406.458-.152 1.22-.66a2.22 2.22 0 0 0 1.016-1.88c0-1.32-.915-2.083-2.286-2.083-1.524 0-2.642 1.22-2.642 2.795 0 2.234 1.676 3.403 3.81 3.403 3.86 0 6.248-2.59 9.042-8.33 1.474-3.1 2.591-6.25 3.81-10.568l.051-.05c0-.153.407-.61.66-.61h3.303c.558 0 .812-.254.812-.813q0-.762-.762-.762h-3.047c-.355 0-.508 0-.508-.254 0-.152.051-.305.102-.61 1.016-4.42 2.134-7.112 4.674-7.112.406 0 .812.102.812.407s-.254.254-.812.508c-.66.305-1.067 1.016-1.067 1.93 0 1.423 1.016 2.134 2.286 2.134 1.32 0 2.49-.864 2.49-2.743s-1.169-3.404-4.37-3.404c-4.927 0-7.67 3.505-9.347 8.382-.254.762-.305.762-1.016.762z" style="fill:#000"/></svg>

{ffsim-0.0.74 → ffsim-0.0.75}/docs/conf.py

@@ -41,8 +41,14 @@ html_theme_options = {
     "source_branch": "main",
     "source_directory": "docs/",
     "sidebar_qiskit_ecosystem_member": True,
+    "light_logo": "logo.svg",
+    "dark_logo": "logo-dark.svg",
 }
 
+# HTML static files
+html_static_path = ["_static"]
+html_favicon = "_static/logo.svg"
+
 # autosummary options
 autosummary_generate = True
 templates_path = ["_templates"]

{ffsim-0.0.74 → ffsim-0.0.75}/docs/how-to-guides/qiskit-lucj.ipynb

@@ -12,18 +12,23 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 1,
+   "execution_count": 5,
    "id": "8301b83e",
    "metadata": {},
    "outputs": [],
    "source": [
+    "import warnings\n",
+    "\n",
     "import pyscf\n",
     "import pyscf.cc\n",
     "from qiskit.circuit import QuantumCircuit, QuantumRegister\n",
     "from qiskit.providers.fake_provider import GenericBackendV2\n",
-    "from qiskit.transpiler.preset_passmanagers import generate_preset_pass_manager\n",
+    "from qiskit.transpiler import CouplingMap\n",
+    "\n",
+    "import ffsim\n",
+    "from ffsim.qiskit import generate_lucj_pass_manager\n",
     "\n",
-    "import ffsim"
+    "warnings.formatwarning = lambda msg, *args, **kwargs: f\"Warning: {msg}\\n\""
    ]
   },
   {
@@ -33,12 +38,12 @@
    "source": [
     "## LUCJ circuit for a closed-shell molecule\n",
     "\n",
-    "For a closed-shell system, use the spin-balanced LUCJ ansatz. This example creates an LUCJ circuit for a nitrogen molecule in the 6-31g basis."
+    "For a closed-shell system, use the spin-balanced LUCJ ansatz. This example creates an LUCJ circuit for a nitrogen molecule in the 6-31g basis and transpiled it for generic backend with square connectivity."
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 2,
+   "execution_count": 6,
    "id": "2a3c1abb",
    "metadata": {},
    "outputs": [
@@ -46,24 +51,38 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "converged SCF energy = -108.835236570775\n",
+      "converged SCF energy = -108.835236570774\n",
       "norb = 16\n",
       "nelec = (5, 5)\n",
-      "E(CCSD) = -109.0398256929734  E_corr = -0.2045891221988311\n"
+      "E(CCSD) = -109.0398256929733  E_corr = -0.20458912219883\n"
+     ]
+    },
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "Warning: Backend cannot accommodate pairs_ab=[(0, 0), (1, 1), (2, 2), (3, 3), (4, 4), (5, 5), (6, 6), (7, 7), (8, 8), (9, 9), (10, 10), (11, 11), (12, 12), (13, 13), (14, 14), (15, 15)].\n",
+      "Removing interaction (15, 15) from the end.\n",
+      "Warning: Backend cannot accommodate pairs_ab=[(0, 0), (1, 1), (2, 2), (3, 3), (4, 4), (5, 5), (6, 6), (7, 7), (8, 8), (9, 9), (10, 10), (11, 11), (12, 12), (13, 13), (14, 14)].\n",
+      "Removing interaction (14, 14) from the end.\n",
+      "Warning: Backend cannot accommodate pairs_ab=[(0, 0), (1, 1), (2, 2), (3, 3), (4, 4), (5, 5), (6, 6), (7, 7), (8, 8), (9, 9), (10, 10), (11, 11), (12, 12), (13, 13)].\n",
+      "Removing interaction (13, 13) from the end.\n",
+      "Warning: Backend cannot accommodate pairs_ab=[(0, 0), (1, 1), (2, 2), (3, 3), (4, 4), (5, 5), (6, 6), (7, 7), (8, 8), (9, 9), (10, 10), (11, 11), (12, 12)].\n",
+      "Removing interaction (12, 12) from the end.\n"
      ]
     },
     {
      "data": {
       "text/plain": [
        "OrderedDict([('xx_plus_yy', 590),\n",
-       "             ('cp', 92),\n",
+       "             ('cp', 84),\n",
        "             ('p', 64),\n",
        "             ('measure', 32),\n",
        "             ('x', 10),\n",
        "             ('barrier', 1)])"
       ]
      },
-     "execution_count": 2,
+     "execution_count": 6,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -96,10 +115,33 @@
     "\n",
     "# Use 2 ansatz layers\n",
     "n_reps = 2\n",
-    "# Use interactions implementable on a square lattice\n",
+    "# Define interactions\n",
     "pairs_aa = [(p, p + 1) for p in range(norb - 1)]\n",
-    "pairs_ab = [(p, p) for p in range(norb)]\n",
+    "pairs_ab = (\n",
+    "    None  # Use generate_lucj_pass_manager() to find alpha-beta interactions later\n",
+    ")\n",
+    "\n",
+    "# Create a generic backend with square connectivity\n",
+    "cmap_square = CouplingMap.from_grid(num_rows=12, num_columns=10)\n",
+    "backend = GenericBackendV2(\n",
+    "    num_qubits=cmap_square.size(),\n",
+    "    basis_gates=[\"cp\", \"xx_plus_yy\", \"p\", \"x\", \"swap\"],\n",
+    "    coupling_map=cmap_square,\n",
+    ")\n",
+    "\n",
+    "# Generate a LUCJ-specific configured Qiskit preset pass manager\n",
+    "# and get pairs_ab, implementable on a square coupling map.\n",
+    "# The pass manager is confifgured with pre-init passes suggested by\n",
+    "# ffsim (ffsim.qiskit.PRE_INIT) and an error-aware LUCJ-friendly layout\n",
+    "pass_manager, pairs_ab = generate_lucj_pass_manager(\n",
+    "    backend=backend,\n",
+    "    norb=norb,\n",
+    "    connectivity=\"square\",\n",
+    "    interaction_pairs=(pairs_aa, pairs_ab),\n",
+    "    optimization_level=3,\n",
+    ")\n",
     "\n",
+    "# Use the backend implementable pairs_ab to construct the ucj_op\n",
     "ucj_op = ffsim.UCJOpSpinBalanced.from_t_amplitudes(\n",
     "    ccsd.t2,\n",
     "    t1=ccsd.t1,\n",
@@ -120,16 +162,22 @@
     "circuit.append(ffsim.qiskit.UCJOpSpinBalancedJW(ucj_op), qubits)\n",
     "circuit.measure_all()\n",
     "\n",
-    "# Create a generic backend and transpile the circuit to it\n",
-    "backend = GenericBackendV2(2 * norb, basis_gates=[\"cp\", \"xx_plus_yy\", \"p\", \"x\"])\n",
-    "pass_manager = generate_preset_pass_manager(optimization_level=3, backend=backend)\n",
-    "# Set the pre-initialization stage of the pass manager with passes suggested by ffsim\n",
-    "pass_manager.pre_init = ffsim.qiskit.PRE_INIT\n",
+    "# Transpile the circuit with configured pass manager\n",
     "transpiled = pass_manager.run(circuit)\n",
     "\n",
     "transpiled.count_ops()"
    ]
   },
+  {
+   "cell_type": "markdown",
+   "id": "371b82fb",
+   "metadata": {},
+   "source": [
+    "As we initially set `pairs_ab=None`, the `generate_lucj_pass_manager()` starts with a default one. For square lattice, it is `[(0, 0), (1, 1), (2, 2), ..., (norb-1, norb-1)]`. However, if the hardware connectivity does not accommodate all starting pairs, then pairs are dropped from the end of the list until a valid layout is found, and a warning is raised. In the example above, last four pairs, from `(15, 15)` to `(12, 12)`, are dropped with a warning message showing the dropped pairs.\n",
+    "\n",
+    "Note that you can use a different `pairs_ab` during the `ucj_op` construction instead of the one returned by `generate_lucj_pass_manager`, but doing so may incur a higher SWAP overhead."
+   ]
+  },
   {
    "cell_type": "markdown",
    "id": "42f81ad1",
@@ -142,7 +190,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 3,
+   "execution_count": 7,
    "id": "9cbafb1d",
    "metadata": {},
    "outputs": [
@@ -151,27 +199,27 @@
      "output_type": "stream",
      "text": [
       "SCF not converged.\n",
-      "SCF energy = -75.3484557072958\n",
+      "SCF energy = -75.3484557085522\n",
       "norb = 11\n",
       "nelec = (5, 4)\n",
       "\n",
       "WARN: RCCSD method does not support ROHF method. ROHF object is converted to UHF object and UCCSD method is called.\n",
       "\n",
-      "E(UCCSD) = -75.4561973912185  E_corr = -0.1077416839226371\n"
+      "E(UCCSD) = -75.45619739099324  E_corr = -0.1077416824410066\n"
      ]
     },
     {
      "data": {
       "text/plain": [
-       "OrderedDict([('xx_plus_yy', 716),\n",
+       "OrderedDict([('xx_plus_yy', 715),\n",
+       "             ('cp', 136),\n",
        "             ('p', 132),\n",
-       "             ('cp', 128),\n",
        "             ('measure', 22),\n",
        "             ('x', 9),\n",
        "             ('barrier', 1)])"
       ]
      },
-     "execution_count": 3,
+     "execution_count": 7,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -201,8 +249,19 @@
     "n_reps = (4, 2)\n",
     "# Use interactions implementable on a square lattice\n",
     "pairs_aa = [(p, p + 1) for p in range(norb - 1)]\n",
-    "pairs_ab = [(p, p) for p in range(norb)]\n",
-    "pairs_bb = [(p, p + 1) for p in range(norb - 1)]\n",
+    "pairs_ab = [(p, p) for p in range(norb)]  # Update it later; can be ``None`` also\n",
+    "pairs_bb = [(p, p + 1) for p in range(norb - 1)]  # Can be ``None`` as well\n",
+    "\n",
+    "# Generate the configured preset pass manager and implementable pairs_ab\n",
+    "pass_manager, pairs_ab = generate_lucj_pass_manager(\n",
+    "    backend=backend,\n",
+    "    norb=norb,\n",
+    "    connectivity=\"square\",\n",
+    "    interaction_pairs=(pairs_aa, pairs_ab, pairs_bb),\n",
+    "    optimization_level=3,\n",
+    ")\n",
+    "\n",
+    "# Use the backend implementable pairs_ab to construct the ucj_op\n",
     "ucj_op = ffsim.UCJOpSpinUnbalanced.from_t_amplitudes(\n",
     "    ccsd.t2,\n",
     "    t1=ccsd.t1,\n",
@@ -223,20 +282,24 @@
     "circuit.append(ffsim.qiskit.UCJOpSpinUnbalancedJW(ucj_op), qubits)\n",
     "circuit.measure_all()\n",
     "\n",
-    "# Create a generic backend and transpile the circuit to it\n",
-    "backend = GenericBackendV2(2 * norb, basis_gates=[\"cp\", \"xx_plus_yy\", \"p\", \"x\"])\n",
-    "pass_manager = generate_preset_pass_manager(optimization_level=3, backend=backend)\n",
-    "# Set the pre-initialization stage of the pass manager with passes suggested by ffsim\n",
-    "pass_manager.pre_init = ffsim.qiskit.PRE_INIT\n",
+    "# Transpile the circuit with configured pass manager\n",
     "transpiled = pass_manager.run(circuit)\n",
     "\n",
     "transpiled.count_ops()"
    ]
+  },
+  {
+   "cell_type": "markdown",
+   "id": "93963ffd",
+   "metadata": {},
+   "source": [
+    "As `norb=11` in this example, `pairs_ab = [(0, 0), ..., (10, 10)]`, which the backend can accommodate. Therefore, this example does not raise warnings about dropped pairs."
+   ]
   }
  ],
  "metadata": {
   "kernelspec": {
-   "display_name": ".venv",
+   "display_name": "ffsim",
    "language": "python",
    "name": "python3"
   },

{ffsim-0.0.74 → ffsim-0.0.75}/pyproject.toml

@@ -5,7 +5,7 @@ build-backend = "maturin"
 [project]
 name = "ffsim"
 requires-python = ">=3.10"
-version = "0.0.74"
+version = "0.0.75"
 description = "Faster simulation of fermionic quantum circuits."
 readme = "README.md"
 license = { file = "LICENSE" }

{ffsim-0.0.74 → ffsim-0.0.75}/python/ffsim/qiskit/__init__.py

@@ -35,7 +35,11 @@ from ffsim.qiskit.gates import (
 from ffsim.qiskit.jordan_wigner import jordan_wigner
 from ffsim.qiskit.sampler import FfsimSampler
 from ffsim.qiskit.sim import final_state_vector
-from ffsim.qiskit.transpiler_passes import DropNegligible, MergeOrbitalRotations
+from ffsim.qiskit.transpiler_passes import (
+    DropNegligible,
+    MergeOrbitalRotations,
+    generate_lucj_pass_manager,
+)
 from ffsim.qiskit.transpiler_stages import pre_init_passes
 from ffsim.qiskit.util import ffsim_vec_to_qiskit_vec, qiskit_vec_to_ffsim_vec
 
@@ -45,8 +49,6 @@ PRE_INIT = PassManager(list(pre_init_passes()))
 See :func:`pre_init_passes` for a description of the transpiler passes included in this
 pass manager.
 """
-
-
 __all__ = [
     "PRE_INIT",
     "DiagCoulombEvolutionJW",
@@ -72,6 +74,7 @@ __all__ = [
     "UCJOpSpinlessJW",
     "ffsim_vec_to_qiskit_vec",
     "final_state_vector",
+    "generate_lucj_pass_manager",
     "jordan_wigner",
     "pre_init_passes",
     "qiskit_vec_to_ffsim_vec",

{ffsim-0.0.74 → ffsim-0.0.75}/python/ffsim/qiskit/transpiler_passes/__init__.py

@@ -11,9 +11,13 @@
 """Qiskit transpiler passes for fermionic quantum circuits."""
 
 from ffsim.qiskit.transpiler_passes.drop_negligible import DropNegligible
+from ffsim.qiskit.transpiler_passes.lucj_preset_pass_manager import (
+    generate_lucj_pass_manager,
+)
 from ffsim.qiskit.transpiler_passes.merge_orbital_rotations import MergeOrbitalRotations
 
 __all__ = [
     "DropNegligible",
     "MergeOrbitalRotations",
+    "generate_lucj_pass_manager",
 ]