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2.0
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<div class="section" id="tools">
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<span id="module-tools"></span><h1>tools<a class="headerlink" href="#tools" title="Permalink to this headline">¶</a></h1>
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<p>Useful tools are grouped in this module.</p>
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<div class="section" id="programs">
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<h2>Programs<a class="headerlink" href="#programs" title="Permalink to this headline">¶</a></h2>
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<blockquote>
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<div><ul class="simple">
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<li><a class="reference internal" href="../programs/diagonalize_h.html#diagonalize-h"><span class="std std-ref">diagonalize_h</span></a></li>
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<li><a class="reference internal" href="../programs/fcidump.html#fcidump"><span class="std std-ref">fcidump</span></a></li>
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<li><a class="reference internal" href="../programs/four_idx_transform.html#four-idx-transform"><span class="std std-ref">four_idx_transform</span></a></li>
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<li><span class="xref std std-ref">molden</span></li>
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<li><a class="reference internal" href="../programs/print_e_conv.html#print-e-conv"><span class="std std-ref">print_e_conv</span></a></li>
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<li><a class="reference internal" href="../programs/print_wf.html#print-wf"><span class="std std-ref">print_wf</span></a></li>
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<li><a class="reference internal" href="../programs/save_natorb.html#save-natorb"><span class="std std-ref">save_natorb</span></a></li>
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<li><a class="reference internal" href="../programs/save_one_e_dm.html#save-one-e-dm"><span class="std std-ref">save_one_e_dm</span></a></li>
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<li><a class="reference internal" href="../programs/save_ortho_mos.html#save-ortho-mos"><span class="std std-ref">save_ortho_mos</span></a></li>
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<li><a class="reference internal" href="../programs/write_integrals_erf.html#write-integrals-erf"><span class="std std-ref">write_integrals_erf</span></a></li>
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</ul>
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</div></blockquote>
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</div>
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<div class="section" id="subroutines-functions">
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<h2>Subroutines / functions<a class="headerlink" href="#subroutines-functions" title="Permalink to this headline">¶</a></h2>
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<dl class="function">
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<dt id="c.routine:">
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<code class="descname">routine:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.routine:" title="Permalink to this definition">¶</a></dt>
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">write_integrals_erf.irp.f</span></code></p>
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<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">routine</span>
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</pre></div>
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</div>
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<p>Called by:</p>
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<table class="hlist"><tr><td><ul class="simple">
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">diagonalize_h()</span></code></li>
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</ul>
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</td><td><ul class="simple">
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">print_wf()</span></code></li>
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</ul>
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</td><td><ul class="simple">
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">write_integrals_erf()</span></code></li>
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</ul>
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</td></tr></table>
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<p>Calls:</p>
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<table class="hlist"><tr><td><ul class="simple">
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_erf_two_e_integrals_ao()</span></code></li>
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</ul>
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</td><td><ul class="simple">
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_erf_two_e_integrals_mo()</span></code></li>
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</ul>
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</td><td><ul class="simple">
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</ul>
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</td></tr></table>
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</dd></dl>
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<dl class="function">
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<dt id="c.routine_e_conv:">
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<code class="descname">routine_e_conv:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.routine_e_conv:" title="Permalink to this definition">¶</a></dt>
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">print_e_conv.irp.f</span></code></p>
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<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">routine_e_conv</span>
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</pre></div>
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</div>
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<p>routine called by <code class="xref c c-func docutils literal notranslate"><span class="pre">print_e_conv()</span></code></p>
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<p>Needs:</p>
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<table class="hlist"><tr><td><ul class="simple">
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<li><code class="xref c c-data docutils literal notranslate"><span class="pre">n_states</span></code></li>
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</ul>
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</td><td><ul class="simple">
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<li><a class="reference internal" href="ezfio_files.html#c.ezfio_filename" title="ezfio_filename"><code class="xref c c-data docutils literal notranslate"><span class="pre">ezfio_filename</span></code></a></li>
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</ul>
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</td><td><ul class="simple">
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</ul>
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</td></tr></table>
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<p>Called by:</p>
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<table class="hlist"><tr><td><ul class="simple">
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">print_e_conv()</span></code></li>
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</ul>
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</td><td><ul class="simple">
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</ul>
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</td><td><ul class="simple">
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</ul>
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</td></tr></table>
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<p>Calls:</p>
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<table class="hlist"><tr><td><ul class="simple">
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_get_iterations_energy_iterations()</span></code></li>
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_get_iterations_n_det_iterations()</span></code></li>
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</ul>
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</td><td><ul class="simple">
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_get_iterations_n_iter()</span></code></li>
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</ul>
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</td><td><ul class="simple">
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<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_get_iterations_pt2_iterations()</span></code></li>
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</ul>
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</td></tr></table>
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</dd></dl>
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<dl class="function">
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<dt id="c.routine_save_one_e_dm:">
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<code class="descname">routine_save_one_e_dm:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.routine_save_one_e_dm:" title="Permalink to this definition">¶</a></dt>
|
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<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">save_one_e_dm.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">routine_save_one_e_dm</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>routine called by <code class="xref c c-func docutils literal notranslate"><span class="pre">save_one_e_dm()</span></code></p>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="determinants.html#c.one_e_dm_mo_alpha" title="one_e_dm_mo_alpha"><code class="xref c c-data docutils literal notranslate"><span class="pre">one_e_dm_mo_alpha</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">save_one_e_dm()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Calls:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_aux_quantities_data_one_e_dm_alpha_mo()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">ezfio_set_aux_quantities_data_one_e_dm_beta_mo()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.write_ao_basis:">
|
|
<code class="descname">write_ao_basis:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.write_ao_basis:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">molden.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">write_Ao_basis</span><span class="p">(</span><span class="n">i_unit_output</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#c.nucl_list_shell_aos" title="nucl_list_shell_aos"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_list_shell_aos</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_coef</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_prim_num</span></code></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_charge</span></code></li>
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_l" title="ao_l"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_l</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_expo</span></code></li>
|
|
<li><a class="reference internal" href="nuclei.html#c.element_name" title="element_name"><code class="xref c c-data docutils literal notranslate"><span class="pre">element_name</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">molden()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.write_geometry:">
|
|
<code class="descname">write_geometry:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.write_geometry:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">molden.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">write_geometry</span><span class="p">(</span><span class="n">i_unit_output</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="nuclei.html#c.nucl_coord" title="nucl_coord"><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_coord</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_charge</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="nuclei.html#c.element_name" title="element_name"><code class="xref c c-data docutils literal notranslate"><span class="pre">element_name</span></code></a></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_num</span></code></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">molden()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.write_intro_gamess:">
|
|
<code class="descname">write_intro_gamess:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.write_intro_gamess:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">molden.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">write_intro_gamess</span><span class="p">(</span><span class="n">i_unit_output</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">molden()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
<dl class="function">
|
|
<dt id="c.write_mo_basis:">
|
|
<code class="descname">write_mo_basis:</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="headerlink" href="#c.write_mo_basis:" title="Permalink to this definition">¶</a></dt>
|
|
<dd><p>File : <code class="file docutils literal notranslate"><span class="pre">molden.irp.f</span></code></p>
|
|
<div class="code fortran highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">subroutine</span> <span class="n">write_Mo_basis</span><span class="p">(</span><span class="n">i_unit_output</span><span class="p">)</span>
|
|
</pre></div>
|
|
</div>
|
|
<p>Needs:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_num" title="mo_num"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_num</span></code></a></li>
|
|
<li><a class="reference internal" href="mo_basis.html#c.mo_coef" title="mo_coef"><code class="xref c c-data docutils literal notranslate"><span class="pre">mo_coef</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_num</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><a class="reference internal" href="ao_basis.html#c.ao_l_char_space" title="ao_l_char_space"><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_l_char_space</span></code></a></li>
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">nucl_charge</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
<li><code class="xref c c-data docutils literal notranslate"><span class="pre">ao_nucl</span></code></li>
|
|
<li><a class="reference internal" href="nuclei.html#c.element_name" title="element_name"><code class="xref c c-data docutils literal notranslate"><span class="pre">element_name</span></code></a></li>
|
|
</ul>
|
|
</td></tr></table>
|
|
<p>Called by:</p>
|
|
<table class="hlist"><tr><td><ul class="simple">
|
|
<li><code class="xref c c-func docutils literal notranslate"><span class="pre">molden()</span></code></li>
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td><td><ul class="simple">
|
|
</ul>
|
|
</td></tr></table>
|
|
</dd></dl>
|
|
|
|
</div>
|
|
</div>
|
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