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<div class="section" id="module-pymatgen.io.adf">
<span id="pymatgen-io-adf-module"></span><h1>pymatgen.io.adf module<a class="headerlink" href="#module-pymatgen.io.adf" title="Permalink to this headline">¶</a></h1>
<dl class="class">
<dt id="pymatgen.io.adf.AdfInput">
<em class="property">class </em><code class="descname">AdfInput</code><span class="sig-paren">(</span><em>task</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/adf.html#AdfInput"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.adf.AdfInput" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>A basic ADF input file writer.</p>
<p>Initialization method.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>task</strong> (<a class="reference internal" href="#pymatgen.io.adf.AdfTask" title="pymatgen.io.adf.AdfTask"><em>AdfTask</em></a>) – An ADF task.</p>
</dd>
</dl>
<dl class="method">
<dt id="pymatgen.io.adf.AdfInput.write_file">
<code class="descname">write_file</code><span class="sig-paren">(</span><em>molecule</em>, <em>inpfile</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/adf.html#AdfInput.write_file"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.adf.AdfInput.write_file" title="Permalink to this definition">¶</a></dt>
<dd><p>Write an ADF input file.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>molecule</strong> (<a class="reference internal" href="pymatgen.core.structure.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><em>Molecule</em></a>) – The molecule for this task.</p></li>
<li><p><strong>inpfile</strong> (<em>str</em>) – The name where the input file will be saved.</p></li>
</ul>
</dd>
</dl>
</dd></dl>
</dd></dl>
<dl class="exception">
<dt id="pymatgen.io.adf.AdfInputError">
<em class="property">exception </em><code class="descname">AdfInputError</code><a class="reference internal" href="_modules/pymatgen/io/adf.html#AdfInputError"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.adf.AdfInputError" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
<p>The default error class for ADF.</p>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.adf.AdfKey">
<em class="property">class </em><code class="descname">AdfKey</code><span class="sig-paren">(</span><em>name</em>, <em>options=None</em>, <em>subkeys=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/adf.html#AdfKey"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">monty.json.MSONable</span></code></p>
<p>The basic input unit for ADF. A key is a string of characters that does not
contain a delimiter (blank, comma or equal sign). A key may have multiple
subkeys and a set of options.</p>
<p>Initialization method.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>name</strong> (<em>str</em>) – The name of this key.</p></li>
<li><p><strong>options</strong> (<em>Sized</em>) – The options for this key. Each element can be a primitive object or
a tuple/list with two elements: the first is the name and the second
is a primitive object.</p></li>
<li><p><strong>subkeys</strong> (<em>Sized</em>) – The subkeys for this key.</p></li>
</ul>
</dd>
<dt class="field-even">Raises</dt>
<dd class="field-even"><p><strong>ValueError</strong> – If elements in <code class="docutils literal notranslate"><span class="pre">subkeys</span></code> are not <code class="docutils literal notranslate"><span class="pre">AdfKey</span></code> objects.</p>
</dd>
</dl>
<dl class="method">
<dt id="pymatgen.io.adf.AdfKey.add_option">
<code class="descname">add_option</code><span class="sig-paren">(</span><em>option</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/adf.html#AdfKey.add_option"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.add_option" title="Permalink to this definition">¶</a></dt>
<dd><p>Add a new option to this key.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>option</strong> (<em>Sized</em><em> or </em><em>str</em><em> or </em><em>int</em><em> or </em><em>float</em>) – A new option to add. This must have the same format with exsiting
options.</p>
</dd>
<dt class="field-even">Raises</dt>
<dd class="field-even"><p><strong>TypeError</strong> – If the format of the given <code class="docutils literal notranslate"><span class="pre">option</span></code> is different.</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.adf.AdfKey.add_subkey">
<code class="descname">add_subkey</code><span class="sig-paren">(</span><em>subkey</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/adf.html#AdfKey.add_subkey"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.add_subkey" title="Permalink to this definition">¶</a></dt>
<dd><p>Add a new subkey to this key.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>subkey</strong> (<a class="reference internal" href="#pymatgen.io.adf.AdfKey" title="pymatgen.io.adf.AdfKey"><em>AdfKey</em></a>) – A new subkey.</p>
</dd>
</dl>
<p class="rubric">Notes</p>
<p>Duplicate check will not be performed if this is an ‘Atoms’ block.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.adf.AdfKey.as_dict">
<code class="descname">as_dict</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/adf.html#AdfKey.as_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>A JSON serializable dict representation of self.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.adf.AdfKey.block_keys">
<code class="descname">block_keys</code><em class="property"> = {'A1FIT', 'ANALYTICALFREQ', 'ATOMS', 'BASIS', 'CHARGE', 'EXACTDENSITY', 'GEOMETRY', 'INTEGRATION', 'OCCUPATIONS', 'RELATIVISTIC', 'SAVE', 'SCF', 'SYMMETRY', 'TITLE', 'TOTALENERGY', 'UNITS', 'UNRESTRICTED', 'XC', 'ZLMFIT'}</em><a class="headerlink" href="#pymatgen.io.adf.AdfKey.block_keys" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="classmethod">
<dt id="pymatgen.io.adf.AdfKey.from_dict">
<em class="property">classmethod </em><code class="descname">from_dict</code><span class="sig-paren">(</span><em>d</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/adf.html#AdfKey.from_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.from_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>Construct a MSONable AdfKey object from the JSON dict.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>d</strong> (<em>dict</em>) – A dict of saved attributes.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p><strong>adfkey</strong> – An AdfKey object recovered from the JSON dict <code class="docutils literal notranslate"><span class="pre">d</span></code>.</p>
</dd>
<dt class="field-odd">Return type</dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.adf.AdfKey" title="pymatgen.io.adf.AdfKey">AdfKey</a></p>
</dd>
</dl>
</dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.adf.AdfKey.from_string">
<em class="property">static </em><code class="descname">from_string</code><span class="sig-paren">(</span><em>string</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/adf.html#AdfKey.from_string"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.from_string" title="Permalink to this definition">¶</a></dt>
<dd><p>Construct an AdfKey object from the string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>string</strong> (<em>str</em>) – A string.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p><strong>adfkey</strong> – An AdfKey object recovered from the string.</p>
</dd>
<dt class="field-odd">Return type</dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.adf.AdfKey" title="pymatgen.io.adf.AdfKey">AdfKey</a></p>
</dd>
<dt class="field-even">Raises</dt>
<dd class="field-even"><p><strong>ValueError</strong> – Currently nested subkeys are not supported. If <code class="docutils literal notranslate"><span class="pre">subend</span></code> was found
a ValueError would be raised.</p>
</dd>
</dl>
<p class="rubric">Notes</p>
<p>Only the first block key will be returned.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.adf.AdfKey.has_option">
<code class="descname">has_option</code><span class="sig-paren">(</span><em>option</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/adf.html#AdfKey.has_option"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.has_option" title="Permalink to this definition">¶</a></dt>
<dd><p>Return True if the option is included in this key.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>option</strong> (<em>str</em>) – The option.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p><strong>has</strong> – True if the option can be found. Otherwise False will be returned.</p>
</dd>
<dt class="field-odd">Return type</dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.adf.AdfKey.has_subkey">
<code class="descname">has_subkey</code><span class="sig-paren">(</span><em>subkey</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/adf.html#AdfKey.has_subkey"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.has_subkey" title="Permalink to this definition">¶</a></dt>
<dd><p>Return True if this AdfKey contains the given subkey.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>subkey</strong> (<em>str</em><em> or </em><a class="reference internal" href="#pymatgen.io.adf.AdfKey" title="pymatgen.io.adf.AdfKey"><em>AdfKey</em></a>) – A key name or an AdfKey object.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p><strong>has</strong> – True if this key contains the given key. Otherwise False.</p>
</dd>
<dt class="field-odd">Return type</dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.adf.AdfKey.is_block_key">
<code class="descname">is_block_key</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/adf.html#AdfKey.is_block_key"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.is_block_key" title="Permalink to this definition">¶</a></dt>
<dd><p>Return True if this key is a block key.</p>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.adf.AdfKey.key">
<code class="descname">key</code><a class="headerlink" href="#pymatgen.io.adf.AdfKey.key" title="Permalink to this definition">¶</a></dt>
<dd><p>Return the name of this key. If this is a block key, the name will be
converted to upper cases.</p>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.adf.AdfKey.remove_option">
<code class="descname">remove_option</code><span class="sig-paren">(</span><em>option</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/adf.html#AdfKey.remove_option"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.remove_option" title="Permalink to this definition">¶</a></dt>
<dd><p>Remove an option.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>option</strong> (<em>str</em><em> or </em><em>int</em>) – The name (str) or index (int) of the option to remove.</p>
</dd>
<dt class="field-even">Raises</dt>
<dd class="field-even"><p><strong>TypeError</strong> – If the option has a wrong type.</p>
</dd>
</dl>
</dd></dl>
<dl class="method">
<dt id="pymatgen.io.adf.AdfKey.remove_subkey">
<code class="descname">remove_subkey</code><span class="sig-paren">(</span><em>subkey</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/adf.html#AdfKey.remove_subkey"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.remove_subkey" title="Permalink to this definition">¶</a></dt>
<dd><p>Remove the given subkey, if existed, from this AdfKey.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>subkey</strong> (<em>str</em><em> or </em><a class="reference internal" href="#pymatgen.io.adf.AdfKey" title="pymatgen.io.adf.AdfKey"><em>AdfKey</em></a>) – The subkey to remove.</p>
</dd>
</dl>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.adf.AdfKey.sub_keys">
<code class="descname">sub_keys</code><em class="property"> = {'AtomDepQuality'}</em><a class="headerlink" href="#pymatgen.io.adf.AdfKey.sub_keys" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.io.adf.AdfKey.to_json">
<code class="descname">to_json</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/adf.html#AdfKey.to_json"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.to_json" title="Permalink to this definition">¶</a></dt>
<dd><p>Return a json string representation of the MSONable AdfKey object.</p>
</dd></dl>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.adf.AdfOutput">
<em class="property">class </em><code class="descname">AdfOutput</code><span class="sig-paren">(</span><em>filename</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/adf.html#AdfOutput"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
<p>A basic ADF output file parser.</p>
<dl class="attribute">
<dt id="pymatgen.io.adf.AdfOutput.is_failed">
<code class="descname">is_failed</code><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.is_failed" title="Permalink to this definition">¶</a></dt>
<dd><p>True is the ADF job is terminated without success. Otherwise False.</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.adf.AdfOutput.is_internal_crash">
<code class="descname">is_internal_crash</code><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.is_internal_crash" title="Permalink to this definition">¶</a></dt>
<dd><p>True if the job is terminated with internal crash. Please read ‘TAPE13’
of the ADF manual for more detail.</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.adf.AdfOutput.error">
<code class="descname">error</code><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.error" title="Permalink to this definition">¶</a></dt>
<dd><p>The error description.</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.adf.AdfOutput.run_type">
<code class="descname">run_type</code><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.run_type" title="Permalink to this definition">¶</a></dt>
<dd><p>The RunType of this ADF job. Possible options are: ‘SinglePoint’,
‘GeometryOptimization’, ‘AnalyticalFreq’ and ‘NUmericalFreq’.</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.adf.AdfOutput.final_energy">
<code class="descname">final_energy</code><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.final_energy" title="Permalink to this definition">¶</a></dt>
<dd><p>The final molecule energy (a.u).</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p>float</p>
</dd>
</dl>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.adf.AdfOutput.final_structure">
<code class="descname">final_structure</code><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.final_structure" title="Permalink to this definition">¶</a></dt>
<dd><p>The final structure of the molecule.</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p>GMolecule</p>
</dd>
</dl>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.adf.AdfOutput.energies">
<code class="descname">energies</code><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.energies" title="Permalink to this definition">¶</a></dt>
<dd><p>The energy of each cycle.</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p>Sized</p>
</dd>
</dl>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.adf.AdfOutput.structures">
<code class="descname">structures</code><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.structures" title="Permalink to this definition">¶</a></dt>
<dd><p>The structure of each cycle If geometry optimization is performed.</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p>Sized</p>
</dd>
</dl>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.adf.AdfOutput.frequencies">
<code class="descname">frequencies</code><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.frequencies" title="Permalink to this definition">¶</a></dt>
<dd><p>The frequencies of the molecule.</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p>array_like</p>
</dd>
</dl>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.adf.AdfOutput.normal_modes">
<code class="descname">normal_modes</code><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.normal_modes" title="Permalink to this definition">¶</a></dt>
<dd><p>The normal modes of the molecule.</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p>array_like</p>
</dd>
</dl>
</dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.adf.AdfOutput.freq_type">
<code class="descname">freq_type</code><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.freq_type" title="Permalink to this definition">¶</a></dt>
<dd><p>Either ‘Analytical’ or ‘Numerical’.</p>
<dl class="field-list simple">
<dt class="field-odd">Type</dt>
<dd class="field-odd"><p>str</p>
</dd>
</dl>
</dd></dl>
<p>Initialization method.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – The ADF output file to parse.</p>
</dd>
</dl>
</dd></dl>
<dl class="exception">
<dt id="pymatgen.io.adf.AdfOutputError">
<em class="property">exception </em><code class="descname">AdfOutputError</code><a class="reference internal" href="_modules/pymatgen/io/adf.html#AdfOutputError"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutputError" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
<p>The default error class for errors raised by <code class="docutils literal notranslate"><span class="pre">AdfOutput</span></code>.</p>
</dd></dl>
<dl class="class">
<dt id="pymatgen.io.adf.AdfTask">
<em class="property">class </em><code class="descname">AdfTask</code><span class="sig-paren">(</span><em>operation='energy'</em>, <em>basis_set=None</em>, <em>xc=None</em>, <em>title='ADF_RUN'</em>, <em>units=None</em>, <em>geo_subkeys=None</em>, <em>scf=None</em>, <em>other_directives=None</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/adf.html#AdfTask"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">monty.json.MSONable</span></code></p>
<p>Basic task for ADF. All settings in this class are independent of molecules.</p>
<p class="rubric">Notes</p>
<p>Unlike other quantum chemistry packages (NWChem, Gaussian, …), ADF does
not support calculating force/gradient.</p>
<p>Initialization method.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>operation</strong> (<em>str</em>) – The target operation.</p></li>
<li><p><strong>basis_set</strong> (<a class="reference internal" href="#pymatgen.io.adf.AdfKey" title="pymatgen.io.adf.AdfKey"><em>AdfKey</em></a>) – The basis set definitions for this task. Defaults to ‘DZ/Large’.</p></li>
<li><p><strong>xc</strong> (<a class="reference internal" href="#pymatgen.io.adf.AdfKey" title="pymatgen.io.adf.AdfKey"><em>AdfKey</em></a>) – The exchange-correlation functionals. Defaults to PBE.</p></li>
<li><p><strong>title</strong> (<em>str</em>) – The title of this ADF task.</p></li>
<li><p><strong>units</strong> (<a class="reference internal" href="#pymatgen.io.adf.AdfKey" title="pymatgen.io.adf.AdfKey"><em>AdfKey</em></a>) – The units. Defaults to Angstroms/Degree.</p></li>
<li><p><strong>geo_subkeys</strong> (<em>Sized</em>) – The subkeys for the block key ‘GEOMETRY’.</p></li>
<li><p><strong>scf</strong> (<a class="reference internal" href="#pymatgen.io.adf.AdfKey" title="pymatgen.io.adf.AdfKey"><em>AdfKey</em></a>) – The scf options.</p></li>
<li><p><strong>other_directives</strong> (<em>Sized</em>) – User-defined directives.</p></li>
</ul>
</dd>
</dl>
<dl class="method">
<dt id="pymatgen.io.adf.AdfTask.as_dict">
<code class="descname">as_dict</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/adf.html#AdfTask.as_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>A JSON serializable dict representation of self.</p>
</dd></dl>
<dl class="classmethod">
<dt id="pymatgen.io.adf.AdfTask.from_dict">
<em class="property">classmethod </em><code class="descname">from_dict</code><span class="sig-paren">(</span><em>d</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/adf.html#AdfTask.from_dict"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.from_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>Construct a MSONable AdfTask object from the JSON dict.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>d</strong> (<em>dict</em>) – A dict of saved attributes.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p><strong>task</strong> – An AdfTask object recovered from the JSON dict <code class="docutils literal notranslate"><span class="pre">d</span></code>.</p>
</dd>
<dt class="field-odd">Return type</dt>
<dd class="field-odd"><p><a class="reference internal" href="#pymatgen.io.adf.AdfTask" title="pymatgen.io.adf.AdfTask">AdfTask</a></p>
</dd>
</dl>
</dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.adf.AdfTask.get_default_basis_set">
<em class="property">static </em><code class="descname">get_default_basis_set</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/adf.html#AdfTask.get_default_basis_set"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_basis_set" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.adf.AdfTask.get_default_geo">
<em class="property">static </em><code class="descname">get_default_geo</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/adf.html#AdfTask.get_default_geo"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_geo" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.adf.AdfTask.get_default_scf">
<em class="property">static </em><code class="descname">get_default_scf</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/adf.html#AdfTask.get_default_scf"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_scf" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.adf.AdfTask.get_default_units">
<em class="property">static </em><code class="descname">get_default_units</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/adf.html#AdfTask.get_default_units"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_units" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="staticmethod">
<dt id="pymatgen.io.adf.AdfTask.get_default_xc">
<em class="property">static </em><code class="descname">get_default_xc</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/adf.html#AdfTask.get_default_xc"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_xc" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="attribute">
<dt id="pymatgen.io.adf.AdfTask.operations">
<code class="descname">operations</code><em class="property"> = {'energy': 'Evaluate the single point energy.', 'freq': 'Same as frequencies.', 'frequencies': 'Compute second derivatives and print out an analysis of molecular vibrations.', 'numerical_frequencies': 'Compute molecular frequencies using numerical method.', 'optimize': 'Minimize the energy by varying the molecular structure.'}</em><a class="headerlink" href="#pymatgen.io.adf.AdfTask.operations" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>
<dl class="method">
<dt id="pymatgen.io.adf.AdfTask.to_json">
<code class="descname">to_json</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/adf.html#AdfTask.to_json"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.to_json" title="Permalink to this definition">¶</a></dt>
<dd><p>Return a json string representation of the MSONable AdfTask object.</p>
</dd></dl>
</dd></dl>
<dl class="function">
<dt id="pymatgen.io.adf.is_numeric">
<code class="descname">is_numeric</code><span class="sig-paren">(</span><em>s</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/adf.html#is_numeric"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.adf.is_numeric" title="Permalink to this definition">¶</a></dt>
<dd><p>Return True is the string <code class="docutils literal notranslate"><span class="pre">s</span></code> is a numeric string.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>s</strong> (<em>str</em>) – A string.</p>
</dd>
<dt class="field-even">Returns</dt>
<dd class="field-even"><p><strong>res</strong> – If True, <code class="docutils literal notranslate"><span class="pre">s</span></code> is a numeric string and can be converted to an int or a
float. Otherwise False will be returned.</p>
</dd>
<dt class="field-odd">Return type</dt>
<dd class="field-odd"><p>bool</p>
</dd>
</dl>
</dd></dl>
<dl class="function">
<dt id="pymatgen.io.adf.iterlines">
<code class="descname">iterlines</code><span class="sig-paren">(</span><em>s</em><span class="sig-paren">)</span><a class="reference internal" href="_modules/pymatgen/io/adf.html#iterlines"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.adf.iterlines" title="Permalink to this definition">¶</a></dt>
<dd><blockquote>
<div><p>A generator form of s.split(‘</p>
</div></blockquote>
<p>‘) for reducing memory overhead.</p>
<blockquote>
<div><dl class="simple">
<dt>s<span class="classifier">str</span></dt><dd><p>A multi-line string.</p>
</dd>
</dl>
<dl class="simple">
<dt>line<span class="classifier">str</span></dt><dd><p>A string.</p>
</dd>
</dl>
</div></blockquote>
</dd></dl>
</div>
</div>
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