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2.0
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<p class="caption"><span class="caption-text">Introduction</span></p>
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<li class="toctree-l1 current"><a class="current reference internal" href="#">EZFIO</a><ul>
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<li class="toctree-l2"><a class="reference internal" href="#ezfio-cfg">EZFIO.cfg</a><ul>
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<li class="toctree-l3"><a class="reference internal" href="#required">Required</a></li>
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<li class="toctree-l2"><a class="reference internal" href="#ezfio-config">*.ezfio_config</a></li>
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<div class="section" id="ezfio">
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<h1>EZFIO<a class="headerlink" href="#ezfio" title="Permalink to this headline">¶</a></h1>
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<div class="section" id="ezfio-cfg">
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<h2>EZFIO.cfg<a class="headerlink" href="#ezfio-cfg" title="Permalink to this headline">¶</a></h2>
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<p>The simplest way to add control parameters in the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> directory is to create a
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<code class="file docutils literal notranslate"><span class="pre">EZFIO.cfg</span></code> file in the module. An example can be found in existing modules
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such as <span class="xref std std-ref">hartree_fock</span>:</p>
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<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="p">[</span><span class="n">max_dim_diis</span><span class="p">]</span>
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<span class="nb">type</span><span class="p">:</span> <span class="n">integer</span>
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<span class="n">doc</span><span class="p">:</span> <span class="n">Maximum</span> <span class="n">size</span> <span class="n">of</span> <span class="n">the</span> <span class="o">|</span><span class="n">DIIS</span><span class="o">|</span> <span class="n">extrapolation</span> <span class="n">procedure</span>
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<span class="n">interface</span><span class="p">:</span> <span class="n">ezfio</span><span class="p">,</span><span class="n">provider</span><span class="p">,</span><span class="n">ocaml</span>
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<span class="n">default</span><span class="p">:</span> <span class="mi">15</span>
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<span class="p">[</span><span class="n">threshold_diis</span><span class="p">]</span>
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<span class="nb">type</span><span class="p">:</span> <span class="n">Threshold</span>
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<span class="n">doc</span><span class="p">:</span> <span class="n">Threshold</span> <span class="n">on</span> <span class="n">the</span> <span class="n">convergence</span> <span class="n">of</span> <span class="n">the</span> <span class="o">|</span><span class="n">DIIS</span><span class="o">|</span> <span class="n">error</span> <span class="n">vector</span> <span class="n">during</span> <span class="n">a</span> <span class="n">Hartree</span><span class="o">-</span><span class="n">Fock</span> <span class="n">calculation</span><span class="o">.</span> <span class="n">If</span> <span class="mf">0.</span> <span class="ow">is</span> <span class="n">chosen</span><span class="p">,</span> <span class="n">the</span> <span class="n">square</span> <span class="n">root</span> <span class="n">of</span> <span class="n">thresh_scf</span> <span class="n">will</span> <span class="n">be</span> <span class="n">used</span><span class="o">.</span>
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<span class="n">interface</span><span class="p">:</span> <span class="n">ezfio</span><span class="p">,</span><span class="n">provider</span><span class="p">,</span><span class="n">ocaml</span>
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<span class="n">default</span><span class="p">:</span> <span class="mf">0.</span>
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<span class="p">[</span><span class="n">thresh_scf</span><span class="p">]</span>
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<span class="nb">type</span><span class="p">:</span> <span class="n">Threshold</span>
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<span class="n">doc</span><span class="p">:</span> <span class="n">Threshold</span> <span class="n">on</span> <span class="n">the</span> <span class="n">convergence</span> <span class="n">of</span> <span class="n">the</span> <span class="n">Hartree</span> <span class="n">Fock</span> <span class="n">energy</span><span class="o">.</span>
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<span class="n">interface</span><span class="p">:</span> <span class="n">ezfio</span><span class="p">,</span><span class="n">provider</span><span class="p">,</span><span class="n">ocaml</span>
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<span class="n">default</span><span class="p">:</span> <span class="mf">1.e-10</span>
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</pre></div>
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</div>
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<p>The syntax obeys the following rules:</p>
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<div class="section" id="required">
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<h3>Required<a class="headerlink" href="#required" title="Permalink to this headline">¶</a></h3>
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<dl class="option">
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<dt id="cmdoption-arg-provider-name">
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<code class="descname">[<provider_name>]</code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-arg-provider-name" title="Permalink to this definition">¶</a></dt>
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<dd><p>The name of the provider in irp.f90 and in the EZFIO lib</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-arg-doc-str">
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<code class="descname">doc:<str></code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-arg-doc-str" title="Permalink to this definition">¶</a></dt>
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<dd><p>The plain text documentation</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-arg-type-str">
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<code class="descname">type:<str></code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-arg-type-str" title="Permalink to this definition">¶</a></dt>
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<dd><p>A type supported by the <a class="reference external" href="http://ocaml.org/">OCaml</a> modules. The complete list of supported
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types can be obtained by:</p>
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<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">ei_handler</span><span class="o">.</span><span class="n">py</span> <span class="n">list_supported_types</span>
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</pre></div>
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</div>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-arg-interface-str">
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<code class="descname">interface:<str></code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-arg-interface-str" title="Permalink to this definition">¶</a></dt>
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<dd><p>The interface is a list of strings sepeared by “,” which can contain :</p>
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<ul class="simple">
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<li><code class="docutils literal notranslate"><span class="pre">ezfio</span></code> : to build the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> API</li>
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<li><code class="docutils literal notranslate"><span class="pre">provider</span></code> : to build the corresponding providers</li>
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<li><code class="docutils literal notranslate"><span class="pre">ocaml</span></code> : to build the corresponding bindings in <a class="reference external" href="http://ocaml.org/">OCaml</a></li>
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</ul>
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</dd></dl>
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<p>If an <code class="docutils literal notranslate"><span class="pre">EZFIO.cfg</span></code> file is used, the compilation of the module will generate
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the <code class="docutils literal notranslate"><span class="pre">ezfio_interface.irp.f</span></code> file which contains the generated providers.
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This file should not be added to the repository</p>
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</div>
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<div class="section" id="optional">
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<h3>Optional<a class="headerlink" href="#optional" title="Permalink to this headline">¶</a></h3>
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<dl class="option">
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<dt id="cmdoption-arg-default-str">
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<code class="descname">default:<str></code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-arg-default-str" title="Permalink to this definition">¶</a></dt>
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<dd><p>The default value needed if <code class="docutils literal notranslate"><span class="pre">ocaml</span></code> is in interface list.
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No default can be set for arrays.</p>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-arg-size-str">
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<code class="descname">size:<str></code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-arg-size-str" title="Permalink to this definition">¶</a></dt>
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<dd><p>The size of the variable, which is one by default (scalar).</p>
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<p>Examples : <code class="docutils literal notranslate"><span class="pre">1</span></code>; <code class="docutils literal notranslate"><span class="pre">=sum(ao_num)</span></code>; <code class="docutils literal notranslate"><span class="pre">(ao_basis.ao_num,3)</span></code></p>
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<div class="admonition warning">
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<p class="first admonition-title">Warning</p>
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<p class="last">The module and the value are separed by a <code class="docutils literal notranslate"><span class="pre">.</span></code> not a <code class="docutils literal notranslate"><span class="pre">_</span></code>.
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For example <code class="docutils literal notranslate"><span class="pre">(determinants.n_det)</span></code></p>
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</div>
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</dd></dl>
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<dl class="option">
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<dt id="cmdoption-arg-ezfio-name-str">
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<code class="descname">ezfio_name:<str></code><code class="descclassname"></code><a class="headerlink" href="#cmdoption-arg-ezfio-name-str" title="Permalink to this definition">¶</a></dt>
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<dd><p>The name in the <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> API (by default is <code class="docutils literal notranslate"><span class="pre"><provider_name></span></code>)</p>
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</dd></dl>
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</div>
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</div>
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<div class="section" id="ezfio-config">
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<h2>*.ezfio_config<a class="headerlink" href="#ezfio-config" title="Permalink to this headline">¶</a></h2>
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<p>It is possible to directly add to the current module <a class="reference external" href="http://gitlab.com/scemama/EZFIO">EZFIO</a> configuration
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files, named with the <code class="docutils literal notranslate"><span class="pre">.ezfio_config</span></code> suffix. An example is in the
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<span class="xref std std-ref">bitmask</span> module.</p>
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<div class="code text highlight-default notranslate"><div class="highlight"><pre><span></span><span class="n">bitmasks</span>
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<span class="n">N_int</span> <span class="n">integer</span>
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<span class="n">bit_kind</span> <span class="n">integer</span>
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<span class="n">N_mask_gen</span> <span class="n">integer</span>
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<span class="n">generators</span> <span class="n">integer</span><span class="o">*</span><span class="mi">8</span> <span class="p">(</span><span class="n">bitmasks_N_int</span><span class="o">*</span><span class="n">bitmasks_bit_kind</span><span class="o">/</span><span class="mi">8</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="mi">6</span><span class="p">,</span><span class="n">bitmasks_N_mask_gen</span><span class="p">)</span>
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<span class="n">N_mask_cas</span> <span class="n">integer</span>
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<span class="n">cas</span> <span class="n">integer</span><span class="o">*</span><span class="mi">8</span> <span class="p">(</span><span class="n">bitmasks_N_int</span><span class="o">*</span><span class="n">bitmasks_bit_kind</span><span class="o">/</span><span class="mi">8</span><span class="p">,</span><span class="mi">2</span><span class="p">,</span><span class="n">bitmasks_N_mask_cas</span><span class="p">)</span>
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</pre></div>
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</div>
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