deploy: 40318e1

_sources/apidocs/easyunfold/easyunfold.procar.md

@@ -23,7 +23,7 @@
 
 ### API
 
-`````{py:class} Procar(fobjs_or_paths=None, is_soc=False)
+`````{py:class} Procar(fobjs_or_paths=None, is_soc=False, normalise=True)
 :canonical: easyunfold.procar.Procar
 
 Bases: {py:obj}`monty.json.MSONable`
@@ -45,6 +45,14 @@ Bases: {py:obj}`monty.json.MSONable`
 
 ````
 
+````{py:method} normalise_projs(proj_data)
+:canonical: easyunfold.procar.Procar.normalise_projs
+
+```{autodoc2-docstring} easyunfold.procar.Procar.normalise_projs
+```
+
+````
+
 ````{py:method} _read_header_nion_proj_names(fobj)
 :canonical: easyunfold.procar.Procar._read_header_nion_proj_names
 

apidocs/easyunfold/easyunfold.procar.html

@@ -359,6 +359,7 @@ <h2> Contents </h2>
 <li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#api">API</a><ul class="nav section-nav flex-column">
 <li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#easyunfold.procar.Procar"><code class="docutils literal notranslate"><span class="pre">Procar</span></code></a><ul class="nav section-nav flex-column">
 <li class="toc-h5 nav-item toc-entry"><a class="reference internal nav-link" href="#easyunfold.procar.Procar._read"><code class="docutils literal notranslate"><span class="pre">Procar._read()</span></code></a></li>
+<li class="toc-h5 nav-item toc-entry"><a class="reference internal nav-link" href="#easyunfold.procar.Procar.normalise_projs"><code class="docutils literal notranslate"><span class="pre">Procar.normalise_projs()</span></code></a></li>
 <li class="toc-h5 nav-item toc-entry"><a class="reference internal nav-link" href="#easyunfold.procar.Procar._read_header_nion_proj_names"><code class="docutils literal notranslate"><span class="pre">Procar._read_header_nion_proj_names()</span></code></a></li>
 <li class="toc-h5 nav-item toc-entry"><a class="reference internal nav-link" href="#easyunfold.procar.Procar.read"><code class="docutils literal notranslate"><span class="pre">Procar.read()</span></code></a></li>
 <li class="toc-h5 nav-item toc-entry"><a class="reference internal nav-link" href="#easyunfold.procar.Procar.get_projection"><code class="docutils literal notranslate"><span class="pre">Procar.get_projection()</span></code></a></li>
@@ -400,7 +401,7 @@ <h3>Classes<a class="headerlink" href="#classes" title="Permalink to this headin
 <h3>API<a class="headerlink" href="#api" title="Permalink to this heading">#</a></h3>
 <dl class="py class">
 <dt class="sig sig-object py" id="easyunfold.procar.Procar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">easyunfold.procar.</span></span><span class="sig-name descname"><span class="pre">Procar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fobjs_or_paths</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_soc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#easyunfold.procar.Procar" title="Permalink to this definition">#</a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">easyunfold.procar.</span></span><span class="sig-name descname"><span class="pre">Procar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fobjs_or_paths</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_soc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalise</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#easyunfold.procar.Procar" title="Permalink to this definition">#</a></dt>
 <dd><p>Bases: <code class="xref py py-obj docutils literal notranslate"><span class="pre">monty.json.MSONable</span></code></p>
 <p>Reader for PROCAR file</p>
 <p class="rubric">Initialization</p>
@@ -410,6 +411,7 @@ <h3>API<a class="headerlink" href="#api" title="Permalink to this heading">#</a>
 <dd class="field-odd"><ul class="simple">
 <li><p><strong>fobjs_or_paths</strong> – Either a string or list of file-like objs or paths</p></li>
 <li><p><strong>is_soc</strong> – Whether the PROCAR is from a calculation with spin-orbit coupling</p></li>
+<li><p><strong>normalise</strong> – Whether to normalise the projection for every band or not</p></li>
 </ul>
 </dd>
 </dl>
@@ -419,6 +421,15 @@ <h3>API<a class="headerlink" href="#api" title="Permalink to this heading">#</a>
 <dd><p>Main function for reading in the data</p>
 </dd></dl>
 
+<dl class="py method">
+<dt class="sig sig-object py" id="easyunfold.procar.Procar.normalise_projs">
+<span class="sig-name descname"><span class="pre">normalise_projs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">proj_data</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#easyunfold.procar.Procar.normalise_projs" title="Permalink to this definition">#</a></dt>
+<dd><p>Normalise the projections</p>
+<p>For each nspin, nkpt, nband, normalise the sum of projections over nion and proj_names to be 1.
+Atomic &amp; orbital projections do not sum to 1 in most cases in VASP, as only those falling inside
+the atomic radii and overlapping with spd spherical harmonics are counted.</p>
+</dd></dl>
+
 <dl class="py method">
 <dt class="sig sig-object py" id="easyunfold.procar.Procar._read_header_nion_proj_names">
 <span class="sig-name descname"><span class="pre">_read_header_nion_proj_names</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fobj</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#easyunfold.procar.Procar._read_header_nion_proj_names" title="Permalink to this definition">#</a></dt>
@@ -524,6 +535,7 @@ <h3>API<a class="headerlink" href="#api" title="Permalink to this heading">#</a>
 <li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#api">API</a><ul class="nav section-nav flex-column">
 <li class="toc-h4 nav-item toc-entry"><a class="reference internal nav-link" href="#easyunfold.procar.Procar"><code class="docutils literal notranslate"><span class="pre">Procar</span></code></a><ul class="nav section-nav flex-column">
 <li class="toc-h5 nav-item toc-entry"><a class="reference internal nav-link" href="#easyunfold.procar.Procar._read"><code class="docutils literal notranslate"><span class="pre">Procar._read()</span></code></a></li>
+<li class="toc-h5 nav-item toc-entry"><a class="reference internal nav-link" href="#easyunfold.procar.Procar.normalise_projs"><code class="docutils literal notranslate"><span class="pre">Procar.normalise_projs()</span></code></a></li>
 <li class="toc-h5 nav-item toc-entry"><a class="reference internal nav-link" href="#easyunfold.procar.Procar._read_header_nion_proj_names"><code class="docutils literal notranslate"><span class="pre">Procar._read_header_nion_proj_names()</span></code></a></li>
 <li class="toc-h5 nav-item toc-entry"><a class="reference internal nav-link" href="#easyunfold.procar.Procar.read"><code class="docutils literal notranslate"><span class="pre">Procar.read()</span></code></a></li>
 <li class="toc-h5 nav-item toc-entry"><a class="reference internal nav-link" href="#easyunfold.procar.Procar.get_projection"><code class="docutils literal notranslate"><span class="pre">Procar.get_projection()</span></code></a></li>

genindex.html

@@ -1541,6 +1541,8 @@ <h2 id="N">N</h2>
       <li><a href="apidocs/easyunfold/easyunfold.unfold.html#easyunfold.unfold.UnfoldKSet.nkpts_expand">nkpts_expand (easyunfold.unfold.UnfoldKSet property)</a>
 </li>
       <li><a href="apidocs/easyunfold/easyunfold.unfold.html#easyunfold.unfold.UnfoldKSet.nkpts_orig">nkpts_orig (easyunfold.unfold.UnfoldKSet property)</a>
+</li>
+      <li><a href="apidocs/easyunfold/easyunfold.procar.html#easyunfold.procar.Procar.normalise_projs">normalise_projs() (easyunfold.procar.Procar method)</a>
 </li>
   </ul></td>
   <td style="width: 33%; vertical-align: top;"><ul>