Docs preview for PR #3298.

Author: cuda-quantum-bot

pr-3298/_sources/applications/python/generate_fermionic_ham.ipynb.txt

@@ -60,12 +60,12 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 1,
+   "execution_count": null,
    "id": "ba61665c-dc3b-4e43-b1cf-340855ea68fb",
    "metadata": {},
    "outputs": [],
    "source": [
-    "%pip install cppe pyscf\n",
+    "%pip install pyscf\n",
     "import cudaq\n",
     "import numpy as np\n",
     "import scipy\n",
@@ -96,7 +96,7 @@
       "[pyscf] Total number of orbitals =  2\n",
       "[pyscf] Total number of electrons =  2\n",
       "[pyscf] HF energy =  -1.116325564486115\n",
-      "[pyscf] Total R-CCSD energy =  -1.1371758844013329\n",
+      "[pyscf] Total R-CCSD energy =  -1.1371758844013342\n",
       "Ground state energy (classical simulation)=  (-1.1371757102406845+0j) , index=  3\n"
      ]
     }
@@ -163,7 +163,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "[(-0.10647701149300504+0j), (0.17028010135220506+0j), (0.17028010135220503+0j), (-0.2200413002242175+0j), (-0.2200413002242175+0j), (0.1683359862516207+0j), (0.12020049071260122+0j), (0.1656068235817425+0j), (0.1656068235817425+0j), (0.12020049071260122+0j), (0.17407289249680213+0j), (-0.04540633286914128+0j), (0.04540633286914128+0j), (0.04540633286914128+0j), (-0.04540633286914128+0j)]\n",
+      "[(-0.10647701149300526+0j), (0.17028010135220517+0j), (0.17028010135220514+0j), (-0.22004130022421745+0j), (-0.22004130022421745+0j), (0.1683359862516207+0j), (0.12020049071260122+0j), (0.1656068235817425+0j), (0.1656068235817425+0j), (0.12020049071260122+0j), (0.17407289249680213+0j), (-0.04540633286914128+0j), (0.04540633286914128+0j), (0.04540633286914128+0j), (-0.04540633286914128+0j)]\n",
       "['IIII', 'ZIII', 'IZII', 'IIZI', 'IIIZ', 'ZZII', 'ZIZI', 'ZIIZ', 'IZZI', 'IZIZ', 'IIZZ', 'XXYY', 'XYYX', 'YXXY', 'YYXX']\n"
      ]
     }
@@ -522,7 +522,7 @@
  ],
  "metadata": {
   "kernelspec": {
-   "display_name": "Python 3",
+   "display_name": "Python 3 (ipykernel)",
    "language": "python",
    "name": "python3"
   },

pr-3298/_sources/applications/python/krylov.ipynb.txt

@@ -12,6 +12,25 @@ and is also available as a Docker image. More information about installing the n
 - `Documentation <https://nvidia.github.io/cuda-quantum/latest>`__
 - `Examples <https://github.com/NVIDIA/cuda-quantum/tree/main/docs/sphinx/examples>`__
 
+**0.12.0**
+
+This release contains a range of new features and performance improvements for 
+the dynamics simulation and adds more tools for error correction applications. 
+It introduces new CUDA-Q API for kernels that return values (`run`), and adds 
+support for connecting to Quantum Machines backends. This release also contains
+contributions from unitaryHACK. With this release, we now include support for
+Python 3.13.
+
+*Note*: Support for Python 3.10 will be removed in future releases.
+
+- `Docker image <https://catalog.ngc.nvidia.com/orgs/nvidia/teams/quantum/containers/cuda-quantum>`__
+- `Python wheel <https://pypi.org/project/cudaq/0.12.0>`__
+- `C++ installer <https://github.com/NVIDIA/cuda-quantum/releases/0.12.0>`__
+- `Documentation <https://nvidia.github.io/cuda-quantum/0.12.0>`__
+- `Examples <https://github.com/NVIDIA/cuda-quantum/tree/releases/v0.12.0/docs/sphinx/examples>`__
+
+The full change log can be found `here <https://github.com/NVIDIA/cuda-quantum/releases/0.12.0>`__.
+
 **0.11.0**
 
 This release contains a range of ergonomic improvements and documentation updates.
@@ -21,7 +40,7 @@ addresses some performance issues with the initial introduction of a general ope
 in CUDA-Q. This required some breaking changes. We refer to the 
 `release notes <https://github.com/NVIDIA/cuda-quantum/releases/0.11.0>`__ for further details.
 
-- `Docker image <https://catalog.ngc.nvidia.com/orgs/nvidia/teams/quantum/containers/cuda-quantum>`__
+- `Docker image <https://catalog.ngc.nvidia.com/orgs/nvidia/teams/quantum/containers/cuda-quantum/tags>`__
 - `Python wheel <https://pypi.org/project/cudaq/0.11.0>`__
 - `C++ installer <https://github.com/NVIDIA/cuda-quantum/releases/0.11.0>`__
 - `Documentation <https://nvidia.github.io/cuda-quantum/0.11.0>`__

pr-3298/_sources/releases.rst.txt

@@ -435,7 +435,10 @@
 </li>
 <li class="toctree-l3"><a class="reference internal" href="../applications/python/generate_fermionic_ham.html#(b)-Generate-the-active-space-hamiltonian-using-HF-molecular-orbitals.">(b) Generate the active space hamiltonian using HF molecular orbitals.</a></li>
 <li class="toctree-l3"><a class="reference internal" href="../applications/python/generate_fermionic_ham.html#(c)-Generate-the-active-space-Hamiltonian-using-the-natural-orbitals-computed-from-MP2-simulation">(c) Generate the active space Hamiltonian using the natural orbitals computed from MP2 simulation</a></li>
-<li class="toctree-l3"><a class="reference internal" href="../applications/python/generate_fermionic_ham.html#(d)-Generate-the-active-space-Hamiltonian-computed-from-the-CASSCF-molecular-orbitals">(d) Generate the active space Hamiltonian computed from the CASSCF molecular orbitals</a></li>
+<li class="toctree-l3"><a class="reference internal" href="../applications/python/generate_fermionic_ham.html#(d)-Generate-the-active-space-Hamiltonian-computed-from-the-CASSCF-molecular-orbitals">(d) Generate the active space Hamiltonian computed from the CASSCF molecular orbitals</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="../applications/python/generate_fermionic_ham.html#Generate-the-electronic-Hamiltonian-using-ROHF">Generate the electronic Hamiltonian using ROHF</a></li>
+</ul>
+</li>
 </ul>
 </li>
 <li class="toctree-l2"><a class="reference internal" href="../applications/python/grovers.html">Grover’s Algorithm</a><ul>

pr-3298/_tags/tagsindex.html

@@ -437,7 +437,10 @@
 </li>
 <li class="toctree-l3"><a class="reference internal" href="../applications/python/generate_fermionic_ham.html#(b)-Generate-the-active-space-hamiltonian-using-HF-molecular-orbitals.">(b) Generate the active space hamiltonian using HF molecular orbitals.</a></li>
 <li class="toctree-l3"><a class="reference internal" href="../applications/python/generate_fermionic_ham.html#(c)-Generate-the-active-space-Hamiltonian-using-the-natural-orbitals-computed-from-MP2-simulation">(c) Generate the active space Hamiltonian using the natural orbitals computed from MP2 simulation</a></li>
-<li class="toctree-l3"><a class="reference internal" href="../applications/python/generate_fermionic_ham.html#(d)-Generate-the-active-space-Hamiltonian-computed-from-the-CASSCF-molecular-orbitals">(d) Generate the active space Hamiltonian computed from the CASSCF molecular orbitals</a></li>
+<li class="toctree-l3"><a class="reference internal" href="../applications/python/generate_fermionic_ham.html#(d)-Generate-the-active-space-Hamiltonian-computed-from-the-CASSCF-molecular-orbitals">(d) Generate the active space Hamiltonian computed from the CASSCF molecular orbitals</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="../applications/python/generate_fermionic_ham.html#Generate-the-electronic-Hamiltonian-using-ROHF">Generate the electronic Hamiltonian using ROHF</a></li>
+</ul>
+</li>
 </ul>
 </li>
 <li class="toctree-l2"><a class="reference internal" href="../applications/python/grovers.html">Grover’s Algorithm</a><ul>

pr-3298/api/api.html

@@ -439,7 +439,10 @@
 </li>
 <li class="toctree-l3"><a class="reference internal" href="../applications/python/generate_fermionic_ham.html#(b)-Generate-the-active-space-hamiltonian-using-HF-molecular-orbitals.">(b) Generate the active space hamiltonian using HF molecular orbitals.</a></li>
 <li class="toctree-l3"><a class="reference internal" href="../applications/python/generate_fermionic_ham.html#(c)-Generate-the-active-space-Hamiltonian-using-the-natural-orbitals-computed-from-MP2-simulation">(c) Generate the active space Hamiltonian using the natural orbitals computed from MP2 simulation</a></li>
-<li class="toctree-l3"><a class="reference internal" href="../applications/python/generate_fermionic_ham.html#(d)-Generate-the-active-space-Hamiltonian-computed-from-the-CASSCF-molecular-orbitals">(d) Generate the active space Hamiltonian computed from the CASSCF molecular orbitals</a></li>
+<li class="toctree-l3"><a class="reference internal" href="../applications/python/generate_fermionic_ham.html#(d)-Generate-the-active-space-Hamiltonian-computed-from-the-CASSCF-molecular-orbitals">(d) Generate the active space Hamiltonian computed from the CASSCF molecular orbitals</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="../applications/python/generate_fermionic_ham.html#Generate-the-electronic-Hamiltonian-using-ROHF">Generate the electronic Hamiltonian using ROHF</a></li>
+</ul>
+</li>
 </ul>
 </li>
 <li class="toctree-l2"><a class="reference internal" href="../applications/python/grovers.html">Grover’s Algorithm</a><ul>

pr-3298/api/default_ops.html

@@ -437,7 +437,10 @@
 </li>
 <li class="toctree-l3"><a class="reference internal" href="../../applications/python/generate_fermionic_ham.html#(b)-Generate-the-active-space-hamiltonian-using-HF-molecular-orbitals.">(b) Generate the active space hamiltonian using HF molecular orbitals.</a></li>
 <li class="toctree-l3"><a class="reference internal" href="../../applications/python/generate_fermionic_ham.html#(c)-Generate-the-active-space-Hamiltonian-using-the-natural-orbitals-computed-from-MP2-simulation">(c) Generate the active space Hamiltonian using the natural orbitals computed from MP2 simulation</a></li>
-<li class="toctree-l3"><a class="reference internal" href="../../applications/python/generate_fermionic_ham.html#(d)-Generate-the-active-space-Hamiltonian-computed-from-the-CASSCF-molecular-orbitals">(d) Generate the active space Hamiltonian computed from the CASSCF molecular orbitals</a></li>
+<li class="toctree-l3"><a class="reference internal" href="../../applications/python/generate_fermionic_ham.html#(d)-Generate-the-active-space-Hamiltonian-computed-from-the-CASSCF-molecular-orbitals">(d) Generate the active space Hamiltonian computed from the CASSCF molecular orbitals</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="../../applications/python/generate_fermionic_ham.html#Generate-the-electronic-Hamiltonian-using-ROHF">Generate the electronic Hamiltonian using ROHF</a></li>
+</ul>
+</li>
 </ul>
 </li>
 <li class="toctree-l2"><a class="reference internal" href="../../applications/python/grovers.html">Grover’s Algorithm</a><ul>

pr-3298/api/languages/cpp_api.html

@@ -437,7 +437,10 @@
 </li>
 <li class="toctree-l3"><a class="reference internal" href="../../applications/python/generate_fermionic_ham.html#(b)-Generate-the-active-space-hamiltonian-using-HF-molecular-orbitals.">(b) Generate the active space hamiltonian using HF molecular orbitals.</a></li>
 <li class="toctree-l3"><a class="reference internal" href="../../applications/python/generate_fermionic_ham.html#(c)-Generate-the-active-space-Hamiltonian-using-the-natural-orbitals-computed-from-MP2-simulation">(c) Generate the active space Hamiltonian using the natural orbitals computed from MP2 simulation</a></li>
-<li class="toctree-l3"><a class="reference internal" href="../../applications/python/generate_fermionic_ham.html#(d)-Generate-the-active-space-Hamiltonian-computed-from-the-CASSCF-molecular-orbitals">(d) Generate the active space Hamiltonian computed from the CASSCF molecular orbitals</a></li>
+<li class="toctree-l3"><a class="reference internal" href="../../applications/python/generate_fermionic_ham.html#(d)-Generate-the-active-space-Hamiltonian-computed-from-the-CASSCF-molecular-orbitals">(d) Generate the active space Hamiltonian computed from the CASSCF molecular orbitals</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="../../applications/python/generate_fermionic_ham.html#Generate-the-electronic-Hamiltonian-using-ROHF">Generate the electronic Hamiltonian using ROHF</a></li>
+</ul>
+</li>
 </ul>
 </li>
 <li class="toctree-l2"><a class="reference internal" href="../../applications/python/grovers.html">Grover’s Algorithm</a><ul>
@@ -2317,7 +2320,7 @@ <h3>Spin Operators<a class="headerlink" href="#spin-operators" title="Permalink
 <em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">random</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#cudaq.operators.spin.SpinOperator.random" title="Permalink to this definition">¶</a></dt>
 <dd><dl class="py function">
 <dt class="sig sig-object py">
-<span class="sig-name descname"><span class="pre">random</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qubit_count</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.13)"><span class="pre">int</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">term_count</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.13)"><span class="pre">int</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.13)"><span class="pre">int</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">625492563</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#cudaq.operators.spin.SpinOperator" title="cudaq.operators.spin.SpinOperator"><span class="pre">SpinOperator</span></a></span></span></dt>
+<span class="sig-name descname"><span class="pre">random</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qubit_count</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.13)"><span class="pre">int</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">term_count</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.13)"><span class="pre">int</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference external" href="https://docs.python.org/3/library/functions.html#int" title="(in Python v3.13)"><span class="pre">int</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1582974397</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#cudaq.operators.spin.SpinOperator" title="cudaq.operators.spin.SpinOperator"><span class="pre">SpinOperator</span></a></span></span></dt>
 <dd></dd></dl>
 
 <p>Return a random spin operator with the given number of terms (<code class="code docutils literal notranslate"><span class="pre">term_count</span></code>) where each term acts on all targets in the open range [0, qubit_count). An optional seed value may also be provided.</p>

pr-3298/api/languages/python_api.html

@@ -440,7 +440,10 @@
 </li>
 <li class="toctree-l3"><a class="reference internal" href="generate_fermionic_ham.html#(b)-Generate-the-active-space-hamiltonian-using-HF-molecular-orbitals.">(b) Generate the active space hamiltonian using HF molecular orbitals.</a></li>
 <li class="toctree-l3"><a class="reference internal" href="generate_fermionic_ham.html#(c)-Generate-the-active-space-Hamiltonian-using-the-natural-orbitals-computed-from-MP2-simulation">(c) Generate the active space Hamiltonian using the natural orbitals computed from MP2 simulation</a></li>
-<li class="toctree-l3"><a class="reference internal" href="generate_fermionic_ham.html#(d)-Generate-the-active-space-Hamiltonian-computed-from-the-CASSCF-molecular-orbitals">(d) Generate the active space Hamiltonian computed from the CASSCF molecular orbitals</a></li>
+<li class="toctree-l3"><a class="reference internal" href="generate_fermionic_ham.html#(d)-Generate-the-active-space-Hamiltonian-computed-from-the-CASSCF-molecular-orbitals">(d) Generate the active space Hamiltonian computed from the CASSCF molecular orbitals</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="generate_fermionic_ham.html#Generate-the-electronic-Hamiltonian-using-ROHF">Generate the electronic Hamiltonian using ROHF</a></li>
+</ul>
+</li>
 </ul>
 </li>
 <li class="toctree-l2"><a class="reference internal" href="grovers.html">Grover’s Algorithm</a><ul>
@@ -939,7 +942,7 @@ <h1>ADAPT-QAOA algorithm<a class="headerlink" href="#ADAPT-QAOA-algorithm" title
 parameter</p>
 <p>3- Optimize all parameters currently in the Ansatz <span class="math notranslate nohighlight">\(\beta_m, \gamma_m = 1, 2, ...k\)</span> such that <span class="math notranslate nohighlight">\(\braket{\psi (k)|H_C|\psi(k)}\)</span> is minimized, and return to the second step.</p>
 <p>Below is a schematic representation of the ADAPT-QAOA algorithm explained above.</p>
-<div><p><img alt="eb427423c9514dd7989399e8c6802103" class="no-scaled-link" src="../../_images/adapt-qaoa.png" style="width: 1000px;" /></p>
+<div><p><img alt="2264845470864ca88f99d1b9d33fea8b" class="no-scaled-link" src="../../_images/adapt-qaoa.png" style="width: 1000px;" /></p>
 </div><div class="nbinput nblast docutils container">
 <div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[15]:
 </pre></div>

pr-3298/applications/python/adapt_qaoa.html

@@ -440,7 +440,10 @@
 </li>
 <li class="toctree-l3"><a class="reference internal" href="generate_fermionic_ham.html#(b)-Generate-the-active-space-hamiltonian-using-HF-molecular-orbitals.">(b) Generate the active space hamiltonian using HF molecular orbitals.</a></li>
 <li class="toctree-l3"><a class="reference internal" href="generate_fermionic_ham.html#(c)-Generate-the-active-space-Hamiltonian-using-the-natural-orbitals-computed-from-MP2-simulation">(c) Generate the active space Hamiltonian using the natural orbitals computed from MP2 simulation</a></li>
-<li class="toctree-l3"><a class="reference internal" href="generate_fermionic_ham.html#(d)-Generate-the-active-space-Hamiltonian-computed-from-the-CASSCF-molecular-orbitals">(d) Generate the active space Hamiltonian computed from the CASSCF molecular orbitals</a></li>
+<li class="toctree-l3"><a class="reference internal" href="generate_fermionic_ham.html#(d)-Generate-the-active-space-Hamiltonian-computed-from-the-CASSCF-molecular-orbitals">(d) Generate the active space Hamiltonian computed from the CASSCF molecular orbitals</a><ul>
+<li class="toctree-l4"><a class="reference internal" href="generate_fermionic_ham.html#Generate-the-electronic-Hamiltonian-using-ROHF">Generate the electronic Hamiltonian using ROHF</a></li>
+</ul>
+</li>
 </ul>
 </li>
 <li class="toctree-l2"><a class="reference internal" href="grovers.html">Grover’s Algorithm</a><ul>
@@ -936,7 +939,7 @@ <h1>ADAPT-VQE algorithm<a class="headerlink" href="#ADAPT-VQE-algorithm" title="
 <p>7- Perform a VQE experiment to re-optimize all parameters in the ansatz.</p>
 <p>8- go to step 4</p>
 <p>Below is a Schematic depiction of the ADAPT-VQE algorithm</p>
-<div><p><img alt="43d4ac8d870a42c3a6ade2a4182a9c03" class="no-scaled-link" src="../../_images/adapt-vqe.png" style="width: 800px;" /></p>
+<div><p><img alt="2457a762c1a6426181be8a5ff1e591b9" class="no-scaled-link" src="../../_images/adapt-vqe.png" style="width: 800px;" /></p>
 </div><div class="nbinput docutils container">
 <div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[1]:
 </pre></div>