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DCore Developers committed Jun 27, 2024
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10 changes: 9 additions & 1 deletion develop/_sources/reference/input.rst.txt
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Expand Up @@ -16,13 +16,14 @@ The following table shows which blocks are used by each program.
:widths: 5, 5, 5, 5, 5

[model] , Yes, Yes, Yes, Yes
[pre] , Yes, , ,
[system] , , Yes, Yes, Yes
[impurity_solver], , Yes, , Yes
[control] , , Yes
[tool] , , , Yes, Yes
[mpi] , , Yes, , Yes

For example, we can see that ``dcore_pre`` reads only [model] block. Therefore, ``dcore_pre`` needs to be re-executed only when the parameters in [model] block are changed.
For example, we can see that ``dcore_pre`` reads only [model] and [pre] blocks. Therefore, ``dcore_pre`` needs to be re-executed only when the parameters in [model] and [pre] blocks are changed.

The parameters included in each block are explained below.

Expand Down Expand Up @@ -54,6 +55,13 @@ See separate pages from the link below for detailed descriptions of some paramet
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^


[pre] block
--------------

This block includes parameters that controls the behavior of ``dcore_pre``.

.. include:: pre_desc.txt

[system] block
--------------

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1 change: 1 addition & 0 deletions develop/reference.html
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Expand Up @@ -51,6 +51,7 @@ <h1>Reference Manual<a class="headerlink" href="#reference-manual" title="Permal
</li>
<li class="toctree-l1"><a class="reference internal" href="reference/input.html">Input-file format</a><ul>
<li class="toctree-l2"><a class="reference internal" href="reference/input.html#model-block">[model] block</a></li>
<li class="toctree-l2"><a class="reference internal" href="reference/input.html#pre-block">[pre] block</a></li>
<li class="toctree-l2"><a class="reference internal" href="reference/input.html#system-block">[system] block</a></li>
<li class="toctree-l2"><a class="reference internal" href="reference/input.html#impurity-solver-block">[impurity_solver] block</a></li>
<li class="toctree-l2"><a class="reference internal" href="reference/input.html#control-block">[control] block</a></li>
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74 changes: 58 additions & 16 deletions develop/reference/input.html
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Expand Up @@ -66,39 +66,45 @@ <h1>Input-file format<a class="headerlink" href="#input-file-format" title="Perm
<td><p>Yes</p></td>
<td><p>Yes</p></td>
</tr>
<tr class="row-odd"><td><p>[system]</p></td>
<tr class="row-odd"><td><p>[pre]</p></td>
<td><p>Yes</p></td>
<td></td>
<td></td>
<td></td>
</tr>
<tr class="row-even"><td><p>[system]</p></td>
<td></td>
<td><p>Yes</p></td>
<td><p>Yes</p></td>
<td><p>Yes</p></td>
</tr>
<tr class="row-even"><td><p>[impurity_solver]</p></td>
<tr class="row-odd"><td><p>[impurity_solver]</p></td>
<td></td>
<td><p>Yes</p></td>
<td></td>
<td><p>Yes</p></td>
</tr>
<tr class="row-odd"><td><p>[control]</p></td>
<tr class="row-even"><td><p>[control]</p></td>
<td></td>
<td><p>Yes</p></td>
<td></td>
<td></td>
</tr>
<tr class="row-even"><td><p>[tool]</p></td>
<tr class="row-odd"><td><p>[tool]</p></td>
<td></td>
<td></td>
<td><p>Yes</p></td>
<td><p>Yes</p></td>
</tr>
<tr class="row-odd"><td><p>[mpi]</p></td>
<tr class="row-even"><td><p>[mpi]</p></td>
<td></td>
<td><p>Yes</p></td>
<td></td>
<td><p>Yes</p></td>
</tr>
</tbody>
</table>
<p>For example, we can see that <code class="docutils literal notranslate"><span class="pre">dcore_pre</span></code> reads only [model] block. Therefore, <code class="docutils literal notranslate"><span class="pre">dcore_pre</span></code> needs to be re-executed only when the parameters in [model] block are changed.</p>
<p>For example, we can see that <code class="docutils literal notranslate"><span class="pre">dcore_pre</span></code> reads only [model] and [pre] blocks. Therefore, <code class="docutils literal notranslate"><span class="pre">dcore_pre</span></code> needs to be re-executed only when the parameters in [model] and [pre] blocks are changed.</p>
<p>The parameters included in each block are explained below.</p>
<nav class="contents local" id="contents">
<ul class="simple">
Expand All @@ -110,11 +116,12 @@ <h1>Input-file format<a class="headerlink" href="#input-file-format" title="Perm
<li><p><a class="reference internal" href="#local-potential" id="id5"><a class="reference internal" href="local_potential.html"><span class="doc">local_potential_* parameters</span></a></a></p></li>
</ul>
</li>
<li><p><a class="reference internal" href="#system-block" id="id6">[system] block</a></p></li>
<li><p><a class="reference internal" href="#impurity-solver-block" id="id7">[impurity_solver] block</a></p></li>
<li><p><a class="reference internal" href="#control-block" id="id8">[control] block</a></p></li>
<li><p><a class="reference internal" href="#tool-block" id="id9">[tool] block</a></p></li>
<li><p><a class="reference internal" href="#mpi-block" id="id10">[mpi] block</a></p></li>
<li><p><a class="reference internal" href="#pre-block" id="id6">[pre] block</a></p></li>
<li><p><a class="reference internal" href="#system-block" id="id7">[system] block</a></p></li>
<li><p><a class="reference internal" href="#impurity-solver-block" id="id8">[impurity_solver] block</a></p></li>
<li><p><a class="reference internal" href="#control-block" id="id9">[control] block</a></p></li>
<li><p><a class="reference internal" href="#tool-block" id="id10">[tool] block</a></p></li>
<li><p><a class="reference internal" href="#mpi-block" id="id11">[mpi] block</a></p></li>
</ul>
</nav>
<section id="model-block">
Expand Down Expand Up @@ -260,8 +267,43 @@ <h3><a class="toc-backref" href="#id4" role="doc-backlink"><a class="reference i
<h3><a class="toc-backref" href="#id5" role="doc-backlink"><a class="reference internal" href="local_potential.html"><span class="doc">local_potential_* parameters</span></a></a><a class="headerlink" href="#local-potential" title="Permalink to this heading"></a></h3>
</section>
</section>
<section id="pre-block">
<h2><a class="toc-backref" href="#id6" role="doc-backlink">[pre] block</a><a class="headerlink" href="#pre-block" title="Permalink to this heading"></a></h2>
<p>This block includes parameters that controls the behavior of <code class="docutils literal notranslate"><span class="pre">dcore_pre</span></code>.</p>
<table class="docutils align-default">
<thead>
<tr class="row-odd"><th class="head"><p>Name</p></th>
<th class="head"><p>Type</p></th>
<th class="head"><p>Default</p></th>
<th class="head"><p>Description</p></th>
</tr>
</thead>
<tbody>
<tr class="row-even"><td><p>skip_lattice</p></td>
<td><p>Bool</p></td>
<td><p>False</p></td>
<td><p>Skip generation of lattice model including H(k) in dcore_pre. If True, data in seedname.h5/dft_input are kept.</p></td>
</tr>
<tr class="row-odd"><td><p>skip_umat</p></td>
<td><p>Bool</p></td>
<td><p>False</p></td>
<td><p>Skip generation of U matrix in dcore_pre. If True, data in seedname.h5/DCore/Umat are kept.</p></td>
</tr>
<tr class="row-even"><td><p>skip_local_potential</p></td>
<td><p>Bool</p></td>
<td><p>False</p></td>
<td><p>Skip generation of local potential in dcore_pre. If True, data in seedname.h5/DCore/LocalPotential are kept.</p></td>
</tr>
<tr class="row-odd"><td><p>overwrite</p></td>
<td><p>Bool</p></td>
<td><p>True</p></td>
<td><p>Whether seedname.h5 is overwritten. If False, the existing seedname.h5 is repalced.</p></td>
</tr>
</tbody>
</table>
</section>
<section id="system-block">
<h2><a class="toc-backref" href="#id6" role="doc-backlink">[system] block</a><a class="headerlink" href="#system-block" title="Permalink to this heading"></a></h2>
<h2><a class="toc-backref" href="#id7" role="doc-backlink">[system] block</a><a class="headerlink" href="#system-block" title="Permalink to this heading"></a></h2>
<p>This block includes thermodynamic parameters and some technical parameters such as the number of Matsubara frequencies.</p>
<table class="docutils align-default">
<thead>
Expand Down Expand Up @@ -338,7 +380,7 @@ <h2><a class="toc-backref" href="#id6" role="doc-backlink">[system] block</a><a
<p>where <span class="math notranslate nohighlight">\(\langle \cdots \rangle_0\)</span> indicates the expectation value at the initial (Kohn-Sham) state.</p>
</section>
<section id="impurity-solver-block">
<h2><a class="toc-backref" href="#id7" role="doc-backlink">[impurity_solver] block</a><a class="headerlink" href="#impurity-solver-block" title="Permalink to this heading"></a></h2>
<h2><a class="toc-backref" href="#id8" role="doc-backlink">[impurity_solver] block</a><a class="headerlink" href="#impurity-solver-block" title="Permalink to this heading"></a></h2>
<p>This block specifies an impurity solver to be used and necessary parameters for running the solver program.</p>
<table class="docutils align-default">
<thead>
Expand All @@ -365,7 +407,7 @@ <h2><a class="toc-backref" href="#id7" role="doc-backlink">[impurity_solver] blo
For details, see <a class="reference internal" href="../impuritysolvers.html"><span class="doc">the reference manual for each solver</span></a>.</p>
</section>
<section id="control-block">
<h2><a class="toc-backref" href="#id8" role="doc-backlink">[control] block</a><a class="headerlink" href="#control-block" title="Permalink to this heading"></a></h2>
<h2><a class="toc-backref" href="#id9" role="doc-backlink">[control] block</a><a class="headerlink" href="#control-block" title="Permalink to this heading"></a></h2>
<p>This block includes parameters that control the self-consistency loop of DMFT.</p>
<table class="docutils align-default">
<thead>
Expand Down Expand Up @@ -430,7 +472,7 @@ <h2><a class="toc-backref" href="#id8" role="doc-backlink">[control] block</a><a
</table>
</section>
<section id="tool-block">
<h2><a class="toc-backref" href="#id9" role="doc-backlink">[tool] block</a><a class="headerlink" href="#tool-block" title="Permalink to this heading"></a></h2>
<h2><a class="toc-backref" href="#id10" role="doc-backlink">[tool] block</a><a class="headerlink" href="#tool-block" title="Permalink to this heading"></a></h2>
<p>This block includes parameters that are solely used by <code class="docutils literal notranslate"><span class="pre">dcore_post</span></code>.</p>
<table class="docutils align-default">
<thead>
Expand Down Expand Up @@ -550,7 +592,7 @@ <h2><a class="toc-backref" href="#id9" role="doc-backlink">[tool] block</a><a cl
</table>
</section>
<section id="mpi-block">
<h2><a class="toc-backref" href="#id10" role="doc-backlink">[mpi] block</a><a class="headerlink" href="#mpi-block" title="Permalink to this heading"></a></h2>
<h2><a class="toc-backref" href="#id11" role="doc-backlink">[mpi] block</a><a class="headerlink" href="#mpi-block" title="Permalink to this heading"></a></h2>
<p>This block includes parameters which are read by <code class="docutils literal notranslate"><span class="pre">dcore</span></code> and <code class="docutils literal notranslate"><span class="pre">dcore_post</span></code>.</p>
<table class="docutils align-default">
<thead>
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2 changes: 1 addition & 1 deletion develop/searchindex.js
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