Merge branch 'main' into mpo

.github/workflows/check.yml

@@ -17,7 +17,7 @@ jobs:
     runs-on: ubuntu-latest
     strategy:
       matrix:
-        python-version: ["3.9", "3.10", "3.11", "3.12"]
+        python-version: ["3.9", "3.10", "3.11", "3.12", "3.13"]
     steps:
       - uses: actions/checkout@v3
       - name: Install dependencies
@@ -38,7 +38,7 @@ jobs:
     runs-on: macos-latest
     strategy:
       matrix:
-        python-version: ["3.9", "3.12"]
+        python-version: ["3.9", "3.13"]
     steps:
       - uses: actions/checkout@v3
       - name: Set up Python
@@ -56,7 +56,7 @@ jobs:
     runs-on: macos-13
     strategy:
       matrix:
-        python-version: ["3.9", "3.12"]
+        python-version: ["3.9", "3.13"]
     steps:
       - uses: actions/checkout@v3
       - name: Set up Python
@@ -83,7 +83,7 @@ jobs:
       - name: Set up Python
         uses: actions/setup-python@v4
         with:
-          python-version: "3.12"
+          python-version: "3.13"
       - name: Install tox
         run: |
           python -m pip install --upgrade pip

.github/workflows/docs-dev.yml

@@ -15,7 +15,7 @@ jobs:
       - uses: actions/checkout@v4
       - uses: actions/setup-python@v4
         with:
-          python-version: "3.12"
+          python-version: "3.13"
       - name: Install dependencies
         run: |
           python -m pip install --upgrade pip

.github/workflows/docs-release.yml

@@ -15,7 +15,7 @@ jobs:
       - uses: actions/checkout@v4
       - uses: actions/setup-python@v4
         with:
-          python-version: "3.12"
+          python-version: "3.13"
       - name: Install dependencies
         run: |
           python -m pip install --upgrade pip

.github/workflows/docs-stable.yml

@@ -15,7 +15,7 @@ jobs:
       - uses: actions/checkout@v4
       - uses: actions/setup-python@v4
         with:
-          python-version: "3.12"
+          python-version: "3.13"
       - name: Install dependencies
         run: |
           python -m pip install --upgrade pip

Cargo.toml

@@ -18,6 +18,7 @@ pyo3 = { version = "0.21", features = [
     "num-complex",
     "abi3-py39",
 ] }
+num-integer = "0.1"
 
 [target.'cfg(target_os = "linux")'.dependencies]
 blas-src = { version = "0.10", features = ["openblas"] }

docs/explanations/hamiltonians.ipynb

@@ -75,7 +75,7 @@
    "source": [
     "The arguments passed to the initialization are now available as attributes of the same name, i.e., `mol_hamiltonian.one_body_tensor` accesses the one-body tensor.\n",
     "\n",
-    "## Operator action via SciPy LinearOperators\n",
+    "## Operator action\n",
     "\n",
     "The basic operation that a Hamiltonian represention should support is applying its action, as a linear operator, to a vector. This basic operation can be used to implement more complex ones, such as operator exponentiation and eigenvalue computation. ffsim uses Scipy's [LinearOperator](https://docs.scipy.org/doc/scipy/reference/generated/scipy.sparse.linalg.LinearOperator.html) class to support these operations for Hamiltonians. To obtain a LinearOperator, call the `linear_operator` function:"
    ]
@@ -192,7 +192,7 @@
  ],
  "metadata": {
   "kernelspec": {
-   "display_name": "ffsim-1cfkSnAR",
+   "display_name": "ffsim",
    "language": "python",
    "name": "python3"
   },
@@ -206,7 +206,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.12.3"
+   "version": "3.13.1"
   }
  },
  "nbformat": 4,

docs/explanations/state-vectors-and-gates.ipynb

@@ -275,6 +275,41 @@
     "\n",
     "rotated_vec"
    ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## How much memory does a state vector occupy?\n",
+    "\n",
+    "The following code cell shows how to compute the number of gibibytes of memory occupied by the state vector for a system with a specified number of spatial orbitals, $\\alpha$ electrons, and $\\beta$ electrons (in this example: 26, 5, and 5)."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 8,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Storage required for state vector: 64.48 GiB\n"
+     ]
+    }
+   ],
+   "source": [
+    "# 128 bits per complex number, 8 bits per byte, 1024**3 bytes per GiB\n",
+    "GIB_PER_AMPLITUDE = 128 / 8 / 1024**3\n",
+    "\n",
+    "norb = 26\n",
+    "nelec = (5, 5)\n",
+    "\n",
+    "dim = ffsim.dim(norb, nelec)\n",
+    "gib = GIB_PER_AMPLITUDE * dim\n",
+    "\n",
+    "print(f\"Storage required for state vector: {gib:.2f} GiB\")"
+   ]
   }
  ],
  "metadata": {