Docs preview for PR #2154.

NVIDIA · Sep 2, 2024 · 7971cfd · 7971cfd
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diff --git a/pr-2154/_sources/examples/python/tutorials/H2-MRQKS.ipynb.txt b/pr-2154/_sources/examples/python/tutorials/H2-MRQKS.ipynb.txt
@@ -9,7 +9,19 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 1,
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "# Package installs\n",
+    "!pip install pyscf==2.6.2\n",
+    "!pip install openfermionpyscf==0.5\n",
+    "!pip install openfermion==1.6.1"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 2,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -28,14 +40,14 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 2,
+   "execution_count": 3,
    "metadata": {},
    "outputs": [
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "Ground state energy (classical simulation)=  (-1.1371757102406848+0j) , index=  3\n"
+      "Ground state energy (classical simulation)=  (-1.1371757102406843+0j) , index=  3\n"
      ]
     }
    ],
@@ -63,7 +75,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 3,
+   "execution_count": 4,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -87,7 +99,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 4,
+   "execution_count": 5,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -140,7 +152,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": 6,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -161,7 +173,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": 7,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -173,7 +185,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": 8,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -187,7 +199,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 8,
+   "execution_count": 9,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -277,7 +289,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 9,
+   "execution_count": 10,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -365,7 +377,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
+   "execution_count": 11,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -402,15 +414,15 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 11,
+   "execution_count": 12,
    "metadata": {},
    "outputs": [
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
       "Energy from QFD:\n",
-      "(-1.136755471242475-1.63528910693825e-20j)\n"
+      "(-1.1367554712424826+3.373828079812224e-20j)\n"
      ]
     }
    ],

diff --git a/pr-2154/api/languages/python_api.html b/pr-2154/api/languages/python_api.html
@@ -2115,7 +2115,7 @@ <h2>Data Types<a class="headerlink" href="#data-types" title="Permalink to this
 <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.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 v3.12)"><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 v3.12)"><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 v3.12)"><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">1259930147</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.SpinOperator" title="cudaq.mlir._mlir_libs._quakeDialects.cudaq_runtime.SpinOperator"><span class="pre">cudaq.mlir._mlir_libs._quakeDialects.cudaq_runtime.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 v3.12)"><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 v3.12)"><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 v3.12)"><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">3661462952</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.SpinOperator" title="cudaq.mlir._mlir_libs._quakeDialects.cudaq_runtime.SpinOperator"><span class="pre">cudaq.mlir._mlir_libs._quakeDialects.cudaq_runtime.SpinOperator</span></a></span></span></dt>
 <dd></dd></dl>
 
 <p>Return a random <a class="reference internal" href="#cudaq.SpinOperator" title="cudaq.SpinOperator"><code class="xref py py-class docutils literal notranslate"><span class="pre">SpinOperator</span></code></a> on the given number of qubits (<code class="code docutils literal notranslate"><span class="pre">qubit_count</span></code>) and composed of the given number of terms (<code class="code docutils literal notranslate"><span class="pre">term_count</span></code>). An optional seed value may also be provided.</p>

diff --git a/pr-2154/examples/python/tutorials/H2-MRQKS.html b/pr-2154/examples/python/tutorials/H2-MRQKS.html
@@ -594,7 +594,18 @@
   <section id="Multi-Reference-Quantum-Krylov-Algorithm-(H2-Example)">
 <h1>Multi-Reference Quantum Krylov Algorithm (H2 Example)<a class="headerlink" href="#Multi-Reference-Quantum-Krylov-Algorithm-(H2-Example)" title="Permalink to this heading">¶</a></h1>
 <div class="nbinput nblast docutils container">
-<div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[1]:
+<div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[ ]:
+</pre></div>
+</div>
+<div class="input_area highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="c1"># Package installs</span>
+<span class="o">!</span>pip<span class="w"> </span>install<span class="w"> </span><span class="nv">pyscf</span><span class="o">==</span><span class="m">2</span>.6.2
+<span class="o">!</span>pip<span class="w"> </span>install<span class="w"> </span><span class="nv">openfermionpyscf</span><span class="o">==</span><span class="m">0</span>.5
+<span class="o">!</span>pip<span class="w"> </span>install<span class="w"> </span><span class="nv">openfermion</span><span class="o">==</span><span class="m">1</span>.6.1
+</pre></div>
+</div>
+</div>
+<div class="nbinput nblast docutils container">
+<div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[2]:
 </pre></div>
 </div>
 <div class="input_area highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="kn">import</span> <span class="nn">cudaq</span>
@@ -612,7 +623,7 @@ <h1>Multi-Reference Quantum Krylov Algorithm (H2 Example)<a class="headerlink" h
 </div>
 </div>
 <div class="nbinput docutils container">
-<div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[2]:
+<div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[3]:
 </pre></div>
 </div>
 <div class="input_area highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="c1"># Define H2 molecule</span>
@@ -642,11 +653,11 @@ <h1>Multi-Reference Quantum Krylov Algorithm (H2 Example)<a class="headerlink" h
 </div>
 <div class="output_area docutils container">
 <div class="highlight"><pre>
-Ground state energy (classical simulation)=  (-1.1371757102406848+0j) , index=  3
+Ground state energy (classical simulation)=  (-1.1371757102406843+0j) , index=  3
 </pre></div></div>
 </div>
 <div class="nbinput nblast docutils container">
-<div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[3]:
+<div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[4]:
 </pre></div>
 </div>
 <div class="input_area highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="c1"># Collect coefficients from a spin operator so we can pass them to a kernel</span>
@@ -669,7 +680,7 @@ <h1>Multi-Reference Quantum Krylov Algorithm (H2 Example)<a class="headerlink" h
 </div>
 </div>
 <div class="nbinput nblast docutils container">
-<div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[4]:
+<div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[5]:
 </pre></div>
 </div>
 <div class="input_area highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="nd">@cudaq</span><span class="o">.</span><span class="n">kernel</span>
@@ -721,7 +732,7 @@ <h1>Multi-Reference Quantum Krylov Algorithm (H2 Example)<a class="headerlink" h
 </div>
 </div>
 <div class="nbinput nblast docutils container">
-<div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[5]:
+<div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[6]:
 </pre></div>
 </div>
 <div class="input_area highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="k">def</span> <span class="nf">pauli_str</span><span class="p">(</span><span class="n">pauli_word</span><span class="p">,</span> <span class="n">qubits_num</span><span class="p">):</span>
@@ -741,7 +752,7 @@ <h1>Multi-Reference Quantum Krylov Algorithm (H2 Example)<a class="headerlink" h
 </div>
 </div>
 <div class="nbinput nblast docutils container">
-<div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[6]:
+<div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[7]:
 </pre></div>
 </div>
 <div class="input_area highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="c1"># Define the spin-op x for real component and y for the imaginary component.</span>
@@ -752,7 +763,7 @@ <h1>Multi-Reference Quantum Krylov Algorithm (H2 Example)<a class="headerlink" h
 </div>
 </div>
 <div class="nbinput nblast docutils container">
-<div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[7]:
+<div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[8]:
 </pre></div>
 </div>
 <div class="input_area highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="c1">#Define parameters for the quantum Krylov space</span>
@@ -765,7 +776,7 @@ <h1>Multi-Reference Quantum Krylov Algorithm (H2 Example)<a class="headerlink" h
 </div>
 </div>
 <div class="nbinput nblast docutils container">
-<div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[8]:
+<div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[9]:
 </pre></div>
 </div>
 <div class="input_area highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="c1"># Compute the basis overlap matrix</span>
@@ -854,7 +865,7 @@ <h1>Multi-Reference Quantum Krylov Algorithm (H2 Example)<a class="headerlink" h
 </div>
 </div>
 <div class="nbinput nblast docutils container">
-<div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[9]:
+<div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[10]:
 </pre></div>
 </div>
 <div class="input_area highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="c1"># Compute the matrix Hamiltonian</span>
@@ -941,7 +952,7 @@ <h1>Multi-Reference Quantum Krylov Algorithm (H2 Example)<a class="headerlink" h
 </div>
 </div>
 <div class="nbinput nblast docutils container">
-<div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[10]:
+<div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[11]:
 </pre></div>
 </div>
 <div class="input_area highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="c1"># Diagonalize the matrix</span>
@@ -977,7 +988,7 @@ <h1>Multi-Reference Quantum Krylov Algorithm (H2 Example)<a class="headerlink" h
 </div>
 </div>
 <div class="nbinput docutils container">
-<div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[11]:
+<div class="prompt highlight-none notranslate"><div class="highlight"><pre><span></span>[12]:
 </pre></div>
 </div>
 <div class="input_area highlight-ipython3 notranslate"><div class="highlight"><pre><span></span><span class="n">eigen_value</span><span class="p">,</span> <span class="n">eigen_vect</span> <span class="o">=</span> <span class="n">eig</span><span class="p">(</span><span class="n">ham_matrx</span><span class="p">[</span><span class="mi">0</span><span class="p">:</span><span class="n">m_qfd</span><span class="p">,</span> <span class="mi">0</span><span class="p">:</span><span class="n">m_qfd</span><span class="p">],</span> <span class="n">wf_overlap</span><span class="p">[</span><span class="mi">0</span><span class="p">:</span><span class="n">m_qfd</span><span class="p">,</span>
@@ -993,7 +1004,7 @@ <h1>Multi-Reference Quantum Krylov Algorithm (H2 Example)<a class="headerlink" h
 <div class="output_area docutils container">
 <div class="highlight"><pre>
 Energy from QFD:
-(-1.136755471242475-1.63528910693825e-20j)
+(-1.1367554712424826+3.373828079812224e-20j)
 </pre></div></div>
 </div>
 </section>

diff --git a/pr-2154/examples/python/tutorials/H2-MRQKS.ipynb b/pr-2154/examples/python/tutorials/H2-MRQKS.ipynb
@@ -9,7 +9,19 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 1,
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "# Package installs\n",
+    "!pip install pyscf==2.6.2\n",
+    "!pip install openfermionpyscf==0.5\n",
+    "!pip install openfermion==1.6.1"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 2,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -28,14 +40,14 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 2,
+   "execution_count": 3,
    "metadata": {},
    "outputs": [
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "Ground state energy (classical simulation)=  (-1.1371757102406848+0j) , index=  3\n"
+      "Ground state energy (classical simulation)=  (-1.1371757102406843+0j) , index=  3\n"
      ]
     }
    ],
@@ -63,7 +75,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 3,
+   "execution_count": 4,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -87,7 +99,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 4,
+   "execution_count": 5,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -140,7 +152,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": 6,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -161,7 +173,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": 7,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -173,7 +185,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": 8,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -187,7 +199,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 8,
+   "execution_count": 9,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -277,7 +289,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 9,
+   "execution_count": 10,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -365,7 +377,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
+   "execution_count": 11,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -402,15 +414,15 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 11,
+   "execution_count": 12,
    "metadata": {},
    "outputs": [
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
       "Energy from QFD:\n",
-      "(-1.136755471242475-1.63528910693825e-20j)\n"
+      "(-1.1367554712424826+3.373828079812224e-20j)\n"
      ]
     }
    ],