deploy: 9cf2eee

Author: kenya-sk

genindex.html

@@ -517,121 +517,6 @@ <h1>qxmt.ansatze.base module</h1>
 
   <section id="qxmt-ansatze-base-module">
 <h1>qxmt.ansatze.base module<a class="headerlink" href="#qxmt-ansatze-base-module" title="Link to this heading">#</a></h1>
-<dl class="py class">
-<dt class="sig sig-object py">
-<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">qxmt.ansatze.base.</span></span><span class="sig-name descname"><span class="pre">BaseAnsatz</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">device</span></span></em><span class="sig-paren">)</span></dt>
-<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
-<p>Base class for quantum circuit ansatzes.</p>
-<p>This abstract base class defines the interface for quantum circuit ansatzes.
-It provides common functionality for circuit visualization and execution.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>device</strong> (<em>BaseDevice</em>) – Quantum device to use for the ansatz.</p>
-</dd>
-</dl>
-<div class="admonition note">
-<p class="admonition-title">Note</p>
-<p>Subclasses must implement the circuit method to define the quantum circuit.</p>
-</div>
-<dl class="py method">
-<dt class="sig sig-object py">
-<em class="property"><span class="k"><span class="pre">abstractmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">circuit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span></dt>
-<dd><p>Define the quantum circuit for the ansatz.</p>
-<p>This method must be implemented by subclasses to define the quantum circuit
-structure and operations.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>*args</strong> – Variable length argument list.</p></li>
-<li><p><strong>**kwargs</strong> – Arbitrary keyword arguments.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Return type<span class="colon">:</span></dt>
-<dd class="field-even"><p>None</p>
-</dd>
-</dl>
-<div class="admonition note">
-<p class="admonition-title">Note</p>
-<p>The implementation should define the quantum circuit using the device’s
-operations.</p>
-</div>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py">
-<span class="sig-name descname"><span class="pre">draw</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">params</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">format='default'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">logger=&lt;Logger</span> <span class="pre">qxmt.ansatze.base</span> <span class="pre">(INFO)&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">**kwargs</span></span></em><span class="sig-paren">)</span></dt>
-<dd><p>Draw the quantum circuit using the platform’s draw function.</p>
-<p>This method visualizes the quantum circuit in either text or graphical format.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>params</strong> (<em>ndarray</em>) – Parameters for the circuit.</p></li>
-<li><p><strong>format</strong> (<em>str</em>) – Format of the drawing. Choose between “default” (text) or “mpl” (matplotlib).
-Defaults to “default”.</p></li>
-<li><p><strong>logger</strong> (<em>Logger</em>) – Logger object for output. Defaults to module-level logger.</p></li>
-<li><p><strong>**kwargs</strong> (<em>Any</em>) – Additional arguments for the drawing function.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Raises<span class="colon">:</span></dt>
-<dd class="field-even"><ul class="simple">
-<li><p><strong>NotImplementedError</strong> – If the platform is not supported.</p></li>
-<li><p><strong>ValueError</strong> – If the format is invalid.</p></li>
-</ul>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>None</p>
-</dd>
-</dl>
-<div class="admonition note">
-<p class="admonition-title">Note</p>
-<p>For matplotlib format, the figure will be displayed using plt.show().</p>
-</div>
-</dd></dl>
-
-</dd></dl>
-
-<dl class="py class">
-<dt class="sig sig-object py">
-<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">qxmt.ansatze.base.</span></span><span class="sig-name descname"><span class="pre">BaseVQEAnsatz</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">device</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hamiltonian</span></span></em><span class="sig-paren">)</span></dt>
-<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">BaseAnsatz</span></code></p>
-<p>Base class for Variational Quantum Eigensolver (VQE) ansatzes.</p>
-<p>This abstract base class extends BaseAnsatz to provide functionality specific
-to VQE calculations, including Hamiltonian validation and expectation value
-measurement.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>device</strong> (<em>BaseDevice</em>) – Quantum device to use for the ansatz.</p></li>
-<li><p><strong>hamiltonian</strong> (<em>BaseHamiltonian</em>) – Hamiltonian to use for the VQE calculation.</p></li>
-</ul>
-</dd>
-</dl>
-<div class="admonition note">
-<p class="admonition-title">Note</p>
-<p>Subclasses must implement the circuit method to define the variational circuit.</p>
-</div>
-<dl class="py method">
-<dt class="sig sig-object py">
-<em class="property"><span class="k"><span class="pre">abstractmethod</span></span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">circuit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">params</span></span></em><span class="sig-paren">)</span></dt>
-<dd><p>Define the variational circuit for the VQE ansatz.</p>
-<p>This method must be implemented by subclasses to define the variational circuit.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>params</strong> (<em>ndarray</em>) – Parameters for the variational circuit.</p>
-</dd>
-<dt class="field-even">Return type<span class="colon">:</span></dt>
-<dd class="field-even"><p>None</p>
-</dd>
-</dl>
-<div class="admonition note">
-<p class="admonition-title">Note</p>
-<p>The implementation should define a parameterized quantum circuit that
-can be optimized to find the ground state of the Hamiltonian.</p>
-</div>
-</dd></dl>
-
-</dd></dl>
-
 </section>
 
 

objects.inv

@@ -517,31 +517,6 @@ <h1>qxmt.ansatze.builder module</h1>
 
   <section id="qxmt-ansatze-builder-module">
 <h1>qxmt.ansatze.builder module<a class="headerlink" href="#qxmt-ansatze-builder-module" title="Link to this heading">#</a></h1>
-<dl class="py class">
-<dt class="sig sig-object py">
-<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">qxmt.ansatze.builder.</span></span><span class="sig-name descname"><span class="pre">AnsatzBuilder</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">config</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">device</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hamiltonian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span></dt>
-<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>config</strong> (<em>AnsatzConfig</em>)</p></li>
-<li><p><strong>device</strong> (<em>BaseDevice</em>)</p></li>
-<li><p><strong>hamiltonian</strong> (<em>BaseHamiltonian</em><em> | </em><em>None</em>)</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py">
-<span class="sig-name descname"><span class="pre">build</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span></dt>
-<dd><dl class="field-list simple">
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p><em>BaseAnsatz</em></p>
-</dd>
-</dl>
-</dd></dl>
-
-</dd></dl>
-
 </section>
 
 

py-modindex.html

@@ -517,192 +517,6 @@ <h1>qxmt.ansatze.pennylane.all_singles_doubles module</h1>
 
   <section id="qxmt-ansatze-pennylane-all-singles-doubles-module">
 <h1>qxmt.ansatze.pennylane.all_singles_doubles module<a class="headerlink" href="#qxmt-ansatze-pennylane-all-singles-doubles-module" title="Link to this heading">#</a></h1>
-<dl class="py class">
-<dt class="sig sig-object py">
-<em class="property"><span class="k"><span class="pre">class</span></span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">qxmt.ansatze.pennylane.all_singles_doubles.</span></span><span class="sig-name descname"><span class="pre">AllSinglesDoublesAnsatz</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">device</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hamiltonian</span></span></em><span class="sig-paren">)</span></dt>
-<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">BaseVQEAnsatz</span></code></p>
-<p>All Singles and Doubles (AllSinglesDoubles) ansatz for quantum chemistry.</p>
-<p>The AllSinglesDoubles ansatz is a fundamental variational quantum circuit for quantum chemistry
-calculations that systematically includes all possible single and double excitations from the
-Hartree-Fock reference state. This ansatz is particularly effective for strongly correlated
-molecular systems where both single and double excitations contribute significantly to the
-ground state wavefunction.</p>
-<p>The ansatz constructs a quantum state by applying parameterized excitation operators:</p>
-<p>|ψ⟩ = exp(∑ᵢ θᵢ Tᵢ) |HF⟩</p>
-<p>where Tᵢ represents single and double excitation operators, θᵢ are variational parameters,
-and |HF⟩ is the Hartree-Fock reference state.</p>
-<p>Key features:
-- Includes all chemically relevant single and double excitations
-- Maintains particle number conservation and proper spin symmetry
-- Provides systematic improvement over simpler ansätze like hardware-efficient circuits
-- Well-suited for molecules with moderate correlation effects
-- Computationally efficient compared to higher-order excitations</p>
-<p>The number of parameters scales polynomially with system size, making it tractable for
-near-term quantum devices while providing sufficient flexibility for accurate ground
-state preparation in many molecular systems.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>device</strong> (<em>BaseDevice</em>) – Quantum device for executing the variational circuit.</p></li>
-<li><p><strong>hamiltonian</strong> (<em>MolecularHamiltonian</em>) – Molecular Hamiltonian defining the quantum chemistry
-problem, including information about electrons, orbitals, and molecular geometry.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py attribute">
-<dt class="sig sig-object py">
-<span class="sig-name descname"><span class="pre">hamiltonian</span></span></dt>
-<dd><p>Molecular Hamiltonian for the ansatz.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>MolecularHamiltonian</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py">
-<span class="sig-name descname"><span class="pre">wires</span></span></dt>
-<dd><p>Qubit indices used in the quantum circuit.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>range</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py">
-<span class="sig-name descname"><span class="pre">hf_state</span></span></dt>
-<dd><p>Hartree-Fock reference state as the initial quantum state.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>np.ndarray</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py">
-<span class="sig-name descname"><span class="pre">singles</span></span></dt>
-<dd><p>Indices of all possible single excitations from occupied to virtual orbitals.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>list</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py">
-<span class="sig-name descname"><span class="pre">doubles</span></span></dt>
-<dd><p>Indices of all possible double excitations from occupied to virtual orbitals.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>list</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py attribute">
-<dt class="sig sig-object py">
-<span class="sig-name descname"><span class="pre">n_params</span></span></dt>
-<dd><p>Total number of variational parameters (sum of singles and doubles).</p>
-<dl class="field-list simple">
-<dt class="field-odd">Type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>int</p>
-</dd>
-</dl>
-</dd></dl>
-
-<p class="rubric">Example</p>
-<div class="doctest highlight-default notranslate"><div class="highlight"><pre><span></span><span class="gp">&gt;&gt;&gt; </span><span class="kn">from</span><span class="w"> </span><span class="nn">qxmt.hamiltonians.pennylane.molecular</span><span class="w"> </span><span class="kn">import</span> <span class="n">MolecularHamiltonian</span>
-<span class="gp">&gt;&gt;&gt; </span><span class="kn">from</span><span class="w"> </span><span class="nn">qxmt.devices</span><span class="w"> </span><span class="kn">import</span> <span class="n">BaseDevice</span>
-<span class="gp">&gt;&gt;&gt;</span>
-<span class="gp">&gt;&gt;&gt; </span><span class="c1"># Create Hamiltonian and device for H2 molecule</span>
-<span class="gp">&gt;&gt;&gt; </span><span class="n">hamiltonian</span> <span class="o">=</span> <span class="n">MolecularHamiltonian</span><span class="p">(</span><span class="o">...</span><span class="p">)</span>
-<span class="gp">&gt;&gt;&gt; </span><span class="n">device</span> <span class="o">=</span> <span class="n">BaseDevice</span><span class="p">(</span><span class="o">...</span><span class="p">)</span>
-<span class="gp">&gt;&gt;&gt;</span>
-<span class="gp">&gt;&gt;&gt; </span><span class="c1"># Initialize AllSinglesDoubles ansatz</span>
-<span class="gp">&gt;&gt;&gt; </span><span class="n">ansatz</span> <span class="o">=</span> <span class="n">AllSinglesDoublesAnsatz</span><span class="p">(</span><span class="n">device</span><span class="p">,</span> <span class="n">hamiltonian</span><span class="p">)</span>
-<span class="gp">&gt;&gt;&gt;</span>
-<span class="gp">&gt;&gt;&gt; </span><span class="c1"># Initialize parameters (typically small random values)</span>
-<span class="gp">&gt;&gt;&gt; </span><span class="n">params</span> <span class="o">=</span> <span class="n">np</span><span class="o">.</span><span class="n">random</span><span class="o">.</span><span class="n">normal</span><span class="p">(</span><span class="mi">0</span><span class="p">,</span> <span class="mf">0.01</span><span class="p">,</span> <span class="n">ansatz</span><span class="o">.</span><span class="n">n_params</span><span class="p">)</span>
-<span class="gp">&gt;&gt;&gt;</span>
-<span class="gp">&gt;&gt;&gt; </span><span class="c1"># Build and execute quantum circuit</span>
-<span class="gp">&gt;&gt;&gt; </span><span class="n">ansatz</span><span class="o">.</span><span class="n">circuit</span><span class="p">(</span><span class="n">params</span><span class="p">)</span>
-</pre></div>
-</div>
-<p class="rubric">References</p>
-<ul class="simple">
-<li><p>PennyLane documentation: <a class="reference external" href="https://docs.pennylane.ai/en/stable/code/api/pennylane.AllSinglesDoubles.html">https://docs.pennylane.ai/en/stable/code/api/pennylane.AllSinglesDoubles.html</a></p></li>
-</ul>
-<div class="admonition note">
-<p class="admonition-title">Note</p>
-<p>This ansatz is ideal for molecules where single and double excitations dominate the
-correlation energy. For systems requiring higher-order excitations, consider more
-sophisticated ansätze like kUpCCGSD or adaptive approaches.</p>
-</div>
-<dl class="py method">
-<dt class="sig sig-object py">
-<span class="sig-name descname"><span class="pre">circuit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">params</span></span></em><span class="sig-paren">)</span></dt>
-<dd><p>Construct the AllSinglesDoubles quantum circuit.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>params</strong> (<em>np.ndarray</em>) – Parameters for the AllSinglesDoubles circuit. The length of this array
-should match the number of single and double excitations.</p>
-</dd>
-<dt class="field-even">Return type<span class="colon">:</span></dt>
-<dd class="field-even"><p>None</p>
-</dd>
-</dl>
-<div class="admonition note">
-<p class="admonition-title">Note</p>
-<p>The AllSinglesDoubles operation includes all possible single and double excitations from the
-Hartree-Fock reference state.</p>
-</div>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py">
-<span class="sig-name descname"><span class="pre">prepare_excitation</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span></dt>
-<dd><p>Prepare the single and double excitations.</p>
-<p>This method generates all possible single and double excitations from the Hartree-Fock state.</p>
-<p>The results are stored in the following attributes:
-- self.singles: List of single excitation indices
-- self.doubles: List of double excitation indices</p>
-<div class="admonition note">
-<p class="admonition-title">Note</p>
-<p>The number of excitations depends on the number of electrons and orbitals in the system.</p>
-</div>
-<dl class="field-list simple">
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>None</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py">
-<span class="sig-name descname"><span class="pre">prepare_hf_state</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span></dt>
-<dd><p>Prepare the Hartree-Fock reference state.</p>
-<p>This method creates the Hartree-Fock reference state using PennyLane’s qchem module.
-The Hartree-Fock state is a product state where the first n electrons occupy the lowest
-energy orbitals.</p>
-<p>The state is stored in self.hf_state as a numpy array.</p>
-<div class="admonition note">
-<p class="admonition-title">Note</p>
-<p>The number of electrons and orbitals are obtained from the Hamiltonian.</p>
-</div>
-<dl class="field-list simple">
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>None</p>
-</dd>
-</dl>
-</dd></dl>
-
-</dd></dl>
-
 </section>