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  <div class="section" id="module-pymatgen.io.abinit.inputs">
<span id="pymatgen-io-abinit-inputs-module"></span><h1>pymatgen.io.abinit.inputs module<a class="headerlink" href="#module-pymatgen.io.abinit.inputs" title="Permalink to this headline">¶</a></h1>
<p>This module defines a simplified interface for generating ABINIT input files.
Note that not all the features of Abinit are supported by BasicAbinitInput.
For a more comprehensive implementation, use the AbinitInput object provided by AbiPy.</p>
<dl class="py class">
<dt id="pymatgen.io.abinit.inputs.AbstractInput">
<em class="property">class </em><code class="sig-name descname">AbstractInput</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L589-L706"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">collections.abc.MutableMapping</span></code></p>
<p>Abstract class defining the methods that must be implemented by Input objects.</p>
<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.AbstractInput.deepcopy">
<code class="sig-name descname">deepcopy</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L629-L631"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.deepcopy" title="Permalink to this definition">¶</a></dt>
<dd><p>Deep copy of the input.</p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.AbstractInput.pop_vars">
<code class="sig-name descname">pop_vars</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">keys</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L664-L676"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.pop_vars" title="Permalink to this definition">¶</a></dt>
<dd><p>Remove the variables listed in keys.
Return dictionary with the variables that have been removed.
Unlike remove_vars, no exception is raised if the variables are not in the input.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>keys</strong> – string or list of strings with variable names.</p>
</dd>
</dl>
<p class="rubric">Example</p>
<p>inp.pop_vars([“ionmov”, “optcell”, “ntime”, “dilatmx”])</p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.AbstractInput.remove_vars">
<code class="sig-name descname">remove_vars</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">keys</span></em>, <em class="sig-param"><span class="n">strict</span><span class="o">=</span><span class="default_value">True</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L678-L694"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.remove_vars" title="Permalink to this definition">¶</a></dt>
<dd><p>Remove the variables listed in keys.
Return dictionary with the variables that have been removed.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>keys</strong> – string or list of strings with variable names.</p></li>
<li><p><strong>strict</strong> – If True, KeyError is raised if at least one variable is not present.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.AbstractInput.set_vars">
<code class="sig-name descname">set_vars</code><span class="sig-paren">(</span><em class="sig-param"><span class="o">*</span><span class="n">args</span></em>, <em class="sig-param"><span class="o">**</span><span class="n">kwargs</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L633-L645"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.set_vars" title="Permalink to this definition">¶</a></dt>
<dd><p>Set the value of the variables.
Return dict with the variables added to the input.</p>
<p class="rubric">Example</p>
<p>input.set_vars(ecut=10, ionmov=3)</p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.AbstractInput.set_vars_ifnotin">
<code class="sig-name descname">set_vars_ifnotin</code><span class="sig-paren">(</span><em class="sig-param"><span class="o">*</span><span class="n">args</span></em>, <em class="sig-param"><span class="o">**</span><span class="n">kwargs</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L647-L662"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.set_vars_ifnotin" title="Permalink to this definition">¶</a></dt>
<dd><p>Set the value of the variables but only if the variable is not already present.
Return dict with the variables added to the input.</p>
<p class="rubric">Example</p>
<p>input.set_vars(ecut=10, ionmov=3)</p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.AbstractInput.to_string">
<em class="property">abstract </em><code class="sig-name descname">to_string</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L704-L706"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.to_string" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns a string with the input.</p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.AbstractInput.vars">
<em class="property">abstract property </em><code class="sig-name descname">vars</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.vars" title="Permalink to this definition">¶</a></dt>
<dd><p>Dictionary with the input variables. Used to implement dict-like interface.</p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.AbstractInput.write">
<code class="sig-name descname">write</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">filepath</span><span class="o">=</span><span class="default_value">'run.abi'</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L617-L627"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.write" title="Permalink to this definition">¶</a></dt>
<dd><p>Write the input file to file to <code class="docutils literal notranslate"><span class="pre">filepath</span></code>.</p>
</dd></dl>

</dd></dl>

<dl class="py class">
<dt id="pymatgen.io.abinit.inputs.BasicAbinitInput">
<em class="property">class </em><code class="sig-name descname">BasicAbinitInput</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">structure</span></em>, <em class="sig-param"><span class="n">pseudos</span></em>, <em class="sig-param"><span class="n">pseudo_dir</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">comment</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">abi_args</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">abi_kwargs</span><span class="o">=</span><span class="default_value">None</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L713-L1039"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.inputs.AbstractInput" title="pymatgen.io.abinit.inputs.AbstractInput"><code class="xref py py-class docutils literal notranslate"><span class="pre">pymatgen.io.abinit.inputs.AbstractInput</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">monty.json.MSONable</span></code></p>
<p>This object stores the ABINIT variables for a single dataset.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> – Parameters defining the crystalline structure. Accepts <a href="#id1"><span class="problematic" id="id2">|Structure|</span></a> object</p></li>
<li><p><strong>with structure</strong> (<em>file</em>) – </p></li>
<li><p><strong>pseudos</strong> – Pseudopotentials to be used for the calculation. Accepts: string or list of strings
with the name of the pseudopotential files, list of <a href="#id3"><span class="problematic" id="id4">|Pseudo|</span></a> objects
or <a href="#id5"><span class="problematic" id="id6">|PseudoTable|</span></a> object.</p></li>
<li><p><strong>pseudo_dir</strong> – Name of the directory where the pseudopotential files are located.</p></li>
<li><p><strong>ndtset</strong> – Number of datasets.</p></li>
<li><p><strong>comment</strong> – Optional string with a comment that will be placed at the beginning of the file.</p></li>
<li><p><strong>abi_args</strong> – list of tuples (key, value) with the initial set of variables. Default: Empty</p></li>
<li><p><strong>abi_kwargs</strong> – Dictionary with the initial set of variables. Default: Empty</p></li>
</ul>
</dd>
</dl>
<dl class="py attribute">
<dt id="pymatgen.io.abinit.inputs.BasicAbinitInput.Error">
<code class="sig-name descname">Error</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L709-L710"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.Error" title="Permalink to this definition">¶</a></dt>
<dd><p>alias of <a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInputError" title="pymatgen.io.abinit.inputs.BasicAbinitInputError"><code class="xref py py-class docutils literal notranslate"><span class="pre">BasicAbinitInputError</span></code></a></p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicAbinitInput.add_abiobjects">
<code class="sig-name descname">add_abiobjects</code><span class="sig-paren">(</span><em class="sig-param"><span class="o">*</span><span class="n">abi_objects</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L808-L821"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.add_abiobjects" title="Permalink to this definition">¶</a></dt>
<dd><p>This function receive a list of <code class="docutils literal notranslate"><span class="pre">AbiVarable</span></code> objects and add
the corresponding variables to the input.</p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicAbinitInput.as_dict">
<code class="sig-name descname">as_dict</code><span class="sig-paren">(</span><em class="sig-param"><span class="o">**</span><span class="n">kwargs</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/util/serialization.py#L774-L791"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.as_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>JSON interface used in pymatgen for easier serialization.</p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicAbinitInput.comment">
<em class="property">property </em><code class="sig-name descname">comment</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.comment" title="Permalink to this definition">¶</a></dt>
<dd><p>Optional string with comment. None if comment is not set.</p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicAbinitInput.from_dict">
<em class="property">classmethod </em><code class="sig-name descname">from_dict</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">d</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L798-L806"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.from_dict" title="Permalink to this definition">¶</a></dt>
<dd><p>JSON interface used in pymatgen for easier serialization.</p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicAbinitInput.isnc">
<em class="property">property </em><code class="sig-name descname">isnc</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.isnc" title="Permalink to this definition">¶</a></dt>
<dd><p>True if norm-conserving calculation.</p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicAbinitInput.ispaw">
<em class="property">property </em><code class="sig-name descname">ispaw</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.ispaw" title="Permalink to this definition">¶</a></dt>
<dd><p>True if PAW calculation.</p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicAbinitInput.new_with_vars">
<code class="sig-name descname">new_with_vars</code><span class="sig-paren">(</span><em class="sig-param"><span class="o">*</span><span class="n">args</span></em>, <em class="sig-param"><span class="o">**</span><span class="n">kwargs</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L1015-L1025"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.new_with_vars" title="Permalink to this definition">¶</a></dt>
<dd><p>Return a new input with the given variables.</p>
<p class="rubric">Example</p>
<p>new = input.new_with_vars(ecut=20)</p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicAbinitInput.pop_irdvars">
<code class="sig-name descname">pop_irdvars</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L1034-L1039"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.pop_irdvars" title="Permalink to this definition">¶</a></dt>
<dd><p>Remove all the <cite>ird*</cite> variables present in self.
Return dictionary with the variables that have been removed.</p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicAbinitInput.pop_tolerances">
<code class="sig-name descname">pop_tolerances</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L1027-L1032"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.pop_tolerances" title="Permalink to this definition">¶</a></dt>
<dd><p>Remove all the tolerance variables present in self.
Return dictionary with the variables that have been removed.</p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicAbinitInput.pseudos">
<em class="property">property </em><code class="sig-name descname">pseudos</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.pseudos" title="Permalink to this definition">¶</a></dt>
<dd><p>List of <a href="#id7"><span class="problematic" id="id8">|Pseudo|</span></a> objects.</p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicAbinitInput.set_comment">
<code class="sig-name descname">set_comment</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">comment</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L907-L909"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_comment" title="Permalink to this definition">¶</a></dt>
<dd><p>Set a comment to be included at the top of the file.</p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicAbinitInput.set_gamma_sampling">
<code class="sig-name descname">set_gamma_sampling</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L944-L946"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_gamma_sampling" title="Permalink to this definition">¶</a></dt>
<dd><p>Gamma-only sampling of the BZ.</p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicAbinitInput.set_kmesh">
<code class="sig-name descname">set_kmesh</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">ngkpt</span></em>, <em class="sig-param"><span class="n">shiftk</span></em>, <em class="sig-param"><span class="n">kptopt</span><span class="o">=</span><span class="default_value">1</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L930-L942"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_kmesh" title="Permalink to this definition">¶</a></dt>
<dd><p>Set the variables for the sampling of the BZ.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>ngkpt</strong> – Monkhorst-Pack divisions</p></li>
<li><p><strong>shiftk</strong> – List of shifts.</p></li>
<li><p><strong>kptopt</strong> – Option for the generation of the mesh.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicAbinitInput.set_kpath">
<code class="sig-name descname">set_kpath</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">ndivsm</span></em>, <em class="sig-param"><span class="n">kptbounds</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">iscf</span><span class="o">=</span><span class="default_value">- 2</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L948-L979"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_kpath" title="Permalink to this definition">¶</a></dt>
<dd><p>Set the variables for the computation of the electronic band structure.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>ndivsm</strong> – Number of divisions for the smallest segment.</p></li>
<li><p><strong>kptbounds</strong> – k-points defining the path in k-space.
If None, we use the default high-symmetry k-path defined in the pymatgen database.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicAbinitInput.set_spin_mode">
<code class="sig-name descname">set_spin_mode</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">spin_mode</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L981-L998"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_spin_mode" title="Permalink to this definition">¶</a></dt>
<dd><p>Set the variables used to the treat the spin degree of freedom.
Return dictionary with the variables that have been removed.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>spin_mode</strong> – <code class="xref py py-class docutils literal notranslate"><span class="pre">SpinMode</span></code> object or string. Possible values for string are:</p></li>
<li><p><strong>polarized</strong> (<em>-</em>) – </p></li>
<li><p><strong>unpolarized</strong> (<em>-</em>) – </p></li>
<li><p><strong>afm</strong> (<em>-</em>) – </p></li>
<li><p><strong>spinor</strong> (<em>-</em>) – </p></li>
<li><p><strong>spinor_nomag</strong> (<em>-</em>) – </p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicAbinitInput.set_structure">
<code class="sig-name descname">set_structure</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">structure</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L916-L927"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_structure" title="Permalink to this definition">¶</a></dt>
<dd><p>Set structure.</p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicAbinitInput.structure">
<em class="property">property </em><code class="sig-name descname">structure</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.structure" title="Permalink to this definition">¶</a></dt>
<dd><p>The <a href="#id9"><span class="problematic" id="id10">|Structure|</span></a> object associated to this input.</p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicAbinitInput.to_string">
<code class="sig-name descname">to_string</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">post</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">with_structure</span><span class="o">=</span><span class="default_value">True</span></em>, <em class="sig-param"><span class="n">with_pseudos</span><span class="o">=</span><span class="default_value">True</span></em>, <em class="sig-param"><span class="n">exclude</span><span class="o">=</span><span class="default_value">None</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L844-L897"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.to_string" title="Permalink to this definition">¶</a></dt>
<dd><p>String representation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>post</strong> – String that will be appended to the name of the variables
Note that post is usually autodetected when we have multiple datatasets
It is mainly used when we have an input file with a single dataset
so that we can prevent the code from adding “1” to the name of the variables
(In this case, indeed, Abinit complains if ndtset=1 is not specified
and we don’t want ndtset=1 simply because the code will start to add
_DS1_ to all the input and output files.</p></li>
<li><p><strong>with_structure</strong> – False if section with structure variables should not be printed.</p></li>
<li><p><strong>with_pseudos</strong> – False if JSON section with pseudo data should not be added.</p></li>
<li><p><strong>exclude</strong> – List of variable names that should be ignored.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicAbinitInput.vars">
<em class="property">property </em><code class="sig-name descname">vars</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.vars" title="Permalink to this definition">¶</a></dt>
<dd><p>Dictionary with variables.</p>
</dd></dl>

</dd></dl>

<dl class="py exception">
<dt id="pymatgen.io.abinit.inputs.BasicAbinitInputError">
<em class="property">exception </em><code class="sig-name descname">BasicAbinitInputError</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L709-L710"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInputError" 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>Base error class for exceptions raised by <code class="docutils literal notranslate"><span class="pre">BasicAbinitInput</span></code>.</p>
</dd></dl>

<dl class="py class">
<dt id="pymatgen.io.abinit.inputs.BasicMultiDataset">
<em class="property">class </em><code class="sig-name descname">BasicMultiDataset</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">structure</span></em>, <em class="sig-param"><span class="n">pseudos</span></em>, <em class="sig-param"><span class="n">pseudo_dir</span><span class="o">=</span><span class="default_value">''</span></em>, <em class="sig-param"><span class="n">ndtset</span><span class="o">=</span><span class="default_value">1</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L1042-L1367"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset" 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>This object is essentially a list of BasicAbinitInput objects.
that provides an easy-to-use interface to apply global changes to the
the inputs stored in the objects.</p>
<p>Let’s assume for example that multi contains two <code class="docutils literal notranslate"><span class="pre">BasicAbinitInput</span></code> objects and we
want to set <cite>ecut</cite> to 1 in both dictionaries. The direct approach would be:</p>
<blockquote>
<div><dl class="simple">
<dt>for inp in multi:</dt><dd><p>inp.set_vars(ecut=1)</p>
</dd>
</dl>
</div></blockquote>
<p>or alternatively:</p>
<blockquote>
<div><dl class="simple">
<dt>for i in range(multi.ndtset):</dt><dd><p>multi[i].set_vars(ecut=1)</p>
</dd>
</dl>
</div></blockquote>
<p>BasicMultiDataset provides its own implementaion of __getattr__ so that one can simply use:</p>
<blockquote>
<div><p>multi.set_vars(ecut=1)</p>
<p>multi.get(“ecut”) returns a list of values. It’s equivalent to:</p>
<blockquote>
<div><p>[inp[“ecut”] for inp in multi]</p>
</div></blockquote>
<p>Note that if “ecut” is not present in one of the input of multi, the corresponding entry is set to None.
A default value can be specified with:</p>
<blockquote>
<div><p>multi.get(“paral_kgb”, 0)</p>
</div></blockquote>
</div></blockquote>
<div class="admonition warning">
<p class="admonition-title">Warning</p>
<p>BasicMultiDataset does not support calculations done with different sets of pseudopotentials.
The inputs can have different crystalline structures (as long as the atom types are equal)
but each input in BasicMultiDataset must have the same set of pseudopotentials.</p>
</div>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> – file with the structure, <a href="#id11"><span class="problematic" id="id12">|Structure|</span></a> object or dictionary with ABINIT geo variable
Accepts also list of objects that can be converted to Structure object.
In this case, however, ndtset must be equal to the length of the list.</p></li>
<li><p><strong>pseudos</strong> – String or list of string with the name of the pseudopotential files.</p></li>
<li><p><strong>pseudo_dir</strong> – Name of the directory where the pseudopotential files are located.</p></li>
<li><p><strong>ndtset</strong> – Number of datasets.</p></li>
</ul>
</dd>
</dl>
<dl class="py attribute">
<dt id="pymatgen.io.abinit.inputs.BasicMultiDataset.Error">
<code class="sig-name descname">Error</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L709-L710"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.Error" title="Permalink to this definition">¶</a></dt>
<dd><p>alias of <a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInputError" title="pymatgen.io.abinit.inputs.BasicAbinitInputError"><code class="xref py py-class docutils literal notranslate"><span class="pre">BasicAbinitInputError</span></code></a></p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicMultiDataset.addnew_from">
<code class="sig-name descname">addnew_from</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">dtindex</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L1258-L1260"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.addnew_from" title="Permalink to this definition">¶</a></dt>
<dd><p>Add a new entry in the multidataset by copying the input with index <code class="docutils literal notranslate"><span class="pre">dtindex</span></code>.</p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicMultiDataset.append">
<code class="sig-name descname">append</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">abinit_input</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L1241-L1246"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.append" title="Permalink to this definition">¶</a></dt>
<dd><p>Add a <a href="#id13"><span class="problematic" id="id14">|BasicAbinitInput|</span></a> to the list.</p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicMultiDataset.deepcopy">
<code class="sig-name descname">deepcopy</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L1266-L1268"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.deepcopy" title="Permalink to this definition">¶</a></dt>
<dd><p>Deep copy of the BasicMultiDataset.</p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicMultiDataset.extend">
<code class="sig-name descname">extend</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">abinit_inputs</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L1248-L1256"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.extend" title="Permalink to this definition">¶</a></dt>
<dd><p>Extends self with a list of <a href="#id15"><span class="problematic" id="id16">|BasicAbinitInput|</span></a> objects.</p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicMultiDataset.from_inputs">
<em class="property">classmethod </em><code class="sig-name descname">from_inputs</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">inputs</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L1081-L1101"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.from_inputs" title="Permalink to this definition">¶</a></dt>
<dd><p>Build object from a list of BasicAbinitInput objects.</p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicMultiDataset.has_same_structures">
<em class="property">property </em><code class="sig-name descname">has_same_structures</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.has_same_structures" title="Permalink to this definition">¶</a></dt>
<dd><p>True if all inputs in BasicMultiDataset are equal.</p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicMultiDataset.isnc">
<em class="property">property </em><code class="sig-name descname">isnc</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.isnc" title="Permalink to this definition">¶</a></dt>
<dd><p>True if norm-conserving calculation.</p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicMultiDataset.ispaw">
<em class="property">property </em><code class="sig-name descname">ispaw</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.ispaw" title="Permalink to this definition">¶</a></dt>
<dd><p>True if PAW calculation.</p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicMultiDataset.ndtset">
<em class="property">property </em><code class="sig-name descname">ndtset</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.ndtset" title="Permalink to this definition">¶</a></dt>
<dd><p>Number of inputs in self.</p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicMultiDataset.pseudos">
<em class="property">property </em><code class="sig-name descname">pseudos</code><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.pseudos" title="Permalink to this definition">¶</a></dt>
<dd><p>Pseudopotential objects.</p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicMultiDataset.replicate_input">
<em class="property">classmethod </em><code class="sig-name descname">replicate_input</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">input</span></em>, <em class="sig-param"><span class="n">ndtset</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L1103-L1111"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.replicate_input" title="Permalink to this definition">¶</a></dt>
<dd><p>Construct a multidataset with ndtset from the BasicAbinitInput input.</p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicMultiDataset.split_datasets">
<code class="sig-name descname">split_datasets</code><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L1262-L1264"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.split_datasets" title="Permalink to this definition">¶</a></dt>
<dd><p>Return list of <a href="#id17"><span class="problematic" id="id18">|BasicAbinitInput|</span></a> objects..</p>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicMultiDataset.to_string">
<code class="sig-name descname">to_string</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">with_pseudos</span><span class="o">=</span><span class="default_value">True</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L1278-L1357"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.to_string" title="Permalink to this definition">¶</a></dt>
<dd><p>String representation i.e. the input file read by Abinit.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>with_pseudos</strong> – False if JSON section with pseudo data should not be added.</p>
</dd>
</dl>
</dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.BasicMultiDataset.write">
<code class="sig-name descname">write</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">filepath</span><span class="o">=</span><span class="default_value">'run.abi'</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L1359-L1367"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.write" title="Permalink to this definition">¶</a></dt>
<dd><p>Write <code class="docutils literal notranslate"><span class="pre">ndset</span></code> input files to disk. The name of the file
is constructed from the dataset index e.g. run0.abi</p>
</dd></dl>

</dd></dl>

<dl class="py class">
<dt id="pymatgen.io.abinit.inputs.ShiftMode">
<em class="property">class </em><code class="sig-name descname">ShiftMode</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">value</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L126-L153"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode" title="Permalink to this definition">¶</a></dt>
<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">enum.Enum</span></code></p>
<p>Class defining the mode to be used for the shifts.
G: Gamma centered
M: Monkhorst-Pack ((0.5, 0.5, 0.5))
S: Symmetric. Respects the chksymbreak with multiple shifts
O: OneSymmetric. Respects the chksymbreak with a single shift (as in ‘S’ if a single shift is given, gamma</p>
<blockquote>
<div><p>centered otherwise.</p>
</div></blockquote>
<dl class="py attribute">
<dt id="pymatgen.io.abinit.inputs.ShiftMode.GammaCentered">
<code class="sig-name descname">GammaCentered</code><em class="property"> = 'G'</em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode.GammaCentered" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt id="pymatgen.io.abinit.inputs.ShiftMode.MonkhorstPack">
<code class="sig-name descname">MonkhorstPack</code><em class="property"> = 'M'</em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode.MonkhorstPack" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt id="pymatgen.io.abinit.inputs.ShiftMode.OneSymmetric">
<code class="sig-name descname">OneSymmetric</code><em class="property"> = 'O'</em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode.OneSymmetric" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>

<dl class="py attribute">
<dt id="pymatgen.io.abinit.inputs.ShiftMode.Symmetric">
<code class="sig-name descname">Symmetric</code><em class="property"> = 'S'</em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode.Symmetric" title="Permalink to this definition">¶</a></dt>
<dd></dd></dl>

<dl class="py method">
<dt id="pymatgen.io.abinit.inputs.ShiftMode.from_object">
<em class="property">classmethod </em><code class="sig-name descname">from_object</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">obj</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L141-L153"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode.from_object" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns an instance of ShiftMode based on the type of object passed. Converts strings to ShiftMode depending
on the iniital letter of the string. G for GammaCenterd, M for MonkhorstPack,
S for Symmetric, O for OneSymmetric.
Case insensitive.</p>
</dd></dl>

</dd></dl>

<dl class="py function">
<dt id="pymatgen.io.abinit.inputs.as_structure">
<code class="sig-name descname">as_structure</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">obj</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L104-L123"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.as_structure" title="Permalink to this definition">¶</a></dt>
<dd><p>Convert obj into a Structure. Accepts:</p>
<blockquote>
<div><ul class="simple">
<li><p>Structure object.</p></li>
<li><p>Filename</p></li>
<li><p>Dictionaries (MSONable format or dictionaries with abinit variables).</p></li>
</ul>
</div></blockquote>
</dd></dl>

<dl class="py function">
<dt id="pymatgen.io.abinit.inputs.calc_shiftk">
<code class="sig-name descname">calc_shiftk</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">structure</span></em>, <em class="sig-param"><span class="n">symprec</span><span class="o">=</span><span class="default_value">0.01</span></em>, <em class="sig-param"><span class="n">angle_tolerance</span><span class="o">=</span><span class="default_value">5</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L475-L571"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.calc_shiftk" title="Permalink to this definition">¶</a></dt>
<dd><p>Find the values of <code class="docutils literal notranslate"><span class="pre">shiftk</span></code> and <code class="docutils literal notranslate"><span class="pre">nshiftk</span></code> appropriated for the sampling of the Brillouin zone.</p>
<p>When the primitive vectors of the lattice do NOT form a FCC or a BCC lattice,
the usual (shifted) Monkhorst-Pack grids are formed by using nshiftk=1 and shiftk 0.5 0.5 0.5 .
This is often the preferred k point sampling. For a non-shifted Monkhorst-Pack grid,
use <cite>nshiftk=1</cite> and <cite>shiftk 0.0 0.0 0.0</cite>, but there is little reason to do that.</p>
<p>When the primitive vectors of the lattice form a FCC lattice, with rprim:</p>
<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="mf">0.0</span> <span class="mf">0.5</span> <span class="mf">0.5</span>
<span class="mf">0.5</span> <span class="mf">0.0</span> <span class="mf">0.5</span>
<span class="mf">0.5</span> <span class="mf">0.5</span> <span class="mf">0.0</span>
</pre></div>
</div>
<p>the (very efficient) usual Monkhorst-Pack sampling will be generated by using nshiftk= 4 and shiftk:</p>
<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="mf">0.5</span> <span class="mf">0.5</span> <span class="mf">0.5</span>
<span class="mf">0.5</span> <span class="mf">0.0</span> <span class="mf">0.0</span>
<span class="mf">0.0</span> <span class="mf">0.5</span> <span class="mf">0.0</span>
<span class="mf">0.0</span> <span class="mf">0.0</span> <span class="mf">0.5</span>
</pre></div>
</div>
<p>When the primitive vectors of the lattice form a BCC lattice, with rprim:</p>
<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="o">-</span><span class="mf">0.5</span>  <span class="mf">0.5</span>  <span class="mf">0.5</span>
 <span class="mf">0.5</span> <span class="o">-</span><span class="mf">0.5</span>  <span class="mf">0.5</span>
 <span class="mf">0.5</span>  <span class="mf">0.5</span> <span class="o">-</span><span class="mf">0.5</span>
</pre></div>
</div>
<p>the usual Monkhorst-Pack sampling will be generated by using nshiftk= 2 and shiftk:</p>
<div class="highlight-default notranslate"><div class="highlight"><pre><span></span> <span class="mf">0.25</span>  <span class="mf">0.25</span>  <span class="mf">0.25</span>
<span class="o">-</span><span class="mf">0.25</span> <span class="o">-</span><span class="mf">0.25</span> <span class="o">-</span><span class="mf">0.25</span>
</pre></div>
</div>
<p>However, the simple sampling nshiftk=1 and shiftk 0.5 0.5 0.5 is excellent.</p>
<p>For hexagonal lattices with hexagonal axes, e.g. rprim:</p>
<div class="highlight-default notranslate"><div class="highlight"><pre><span></span> <span class="mf">1.0</span>  <span class="mf">0.0</span>       <span class="mf">0.0</span>
<span class="o">-</span><span class="mf">0.5</span>  <span class="n">sqrt</span><span class="p">(</span><span class="mi">3</span><span class="p">)</span><span class="o">/</span><span class="mi">2</span> <span class="mf">0.0</span>
 <span class="mf">0.0</span>  <span class="mf">0.0</span>       <span class="mf">1.0</span>
</pre></div>
</div>
<p>one can use nshiftk= 1 and shiftk 0.0 0.0 0.5
In rhombohedral axes, e.g. using angdeg 3*60., this corresponds to shiftk 0.5 0.5 0.5,
to keep the shift along the symmetry axis.</p>
<dl class="field-list simple">
<dt class="field-odd">Returns</dt>
<dd class="field-odd"><p>Suggested value of shiftk.</p>
</dd>
</dl>
</dd></dl>

<dl class="py function">
<dt id="pymatgen.io.abinit.inputs.ebands_input">
<code class="sig-name descname">ebands_input</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">structure</span></em>, <em class="sig-param"><span class="n">pseudos</span></em>, <em class="sig-param"><span class="n">kppa</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">nscf_nband</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">ndivsm</span><span class="o">=</span><span class="default_value">15</span></em>, <em class="sig-param"><span class="n">ecut</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">pawecutdg</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">scf_nband</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">accuracy</span><span class="o">=</span><span class="default_value">'normal'</span></em>, <em class="sig-param"><span class="n">spin_mode</span><span class="o">=</span><span class="default_value">'polarized'</span></em>, <em class="sig-param"><span class="n">smearing</span><span class="o">=</span><span class="default_value">'fermi_dirac:0.1 eV'</span></em>, <em class="sig-param"><span class="n">charge</span><span class="o">=</span><span class="default_value">0.0</span></em>, <em class="sig-param"><span class="n">scf_algorithm</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">dos_kppa</span><span class="o">=</span><span class="default_value">None</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L292-L401"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ebands_input" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns a <a href="#id19"><span class="problematic" id="id20">|BasicMultiDataset|</span></a> object for band structure calculations.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> – <a href="#id21"><span class="problematic" id="id22">|Structure|</span></a> object.</p></li>
<li><p><strong>pseudos</strong> – List of filenames or list of <a href="#id23"><span class="problematic" id="id24">|Pseudo|</span></a> objects or <a href="#id25"><span class="problematic" id="id26">|PseudoTable|</span></a> object.</p></li>
<li><p><strong>kppa</strong> – Defines the sampling used for the SCF run. Defaults to 1000 if not given.</p></li>
<li><p><strong>nscf_nband</strong> – Number of bands included in the NSCF run. Set to scf_nband + 10 if None.</p></li>
<li><p><strong>ndivsm</strong> – Number of divisions used to sample the smallest segment of the k-path.
if 0, only the GS input is returned in multi[0].</p></li>
<li><p><strong>ecut</strong> – cutoff energy in Ha (if None, ecut is initialized from the pseudos according to accuracy)</p></li>
<li><p><strong>pawecutdg</strong> – cutoff energy in Ha for PAW double-grid (if None, pawecutdg is initialized from the pseudos
according to accuracy)</p></li>
<li><p><strong>scf_nband</strong> – Number of bands for SCF run. If scf_nband is None, nband is automatically initialized
from the list of pseudos, the structure and the smearing option.</p></li>
<li><p><strong>accuracy</strong> – Accuracy of the calculation.</p></li>
<li><p><strong>spin_mode</strong> – Spin polarization.</p></li>
<li><p><strong>smearing</strong> – Smearing technique.</p></li>
<li><p><strong>charge</strong> – Electronic charge added to the unit cell.</p></li>
<li><p><strong>scf_algorithm</strong> – Algorithm used for solving of the SCF cycle.</p></li>
<li><p><strong>dos_kppa</strong> – Scalar or List of integers with the number of k-points per atom
to be used for the computation of the DOS (None if DOS is not wanted).</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="py function">
<dt id="pymatgen.io.abinit.inputs.gs_input">
<code class="sig-name descname">gs_input</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">structure</span></em>, <em class="sig-param"><span class="n">pseudos</span></em>, <em class="sig-param"><span class="n">kppa</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">ecut</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">pawecutdg</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">scf_nband</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">accuracy</span><span class="o">=</span><span class="default_value">'normal'</span></em>, <em class="sig-param"><span class="n">spin_mode</span><span class="o">=</span><span class="default_value">'polarized'</span></em>, <em class="sig-param"><span class="n">smearing</span><span class="o">=</span><span class="default_value">'fermi_dirac:0.1 eV'</span></em>, <em class="sig-param"><span class="n">charge</span><span class="o">=</span><span class="default_value">0.0</span></em>, <em class="sig-param"><span class="n">scf_algorithm</span><span class="o">=</span><span class="default_value">None</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L243-L289"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.gs_input" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns a <a href="#id27"><span class="problematic" id="id28">|BasicAbinitInput|</span></a> for ground-state calculation.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> – <a href="#id29"><span class="problematic" id="id30">|Structure|</span></a> object.</p></li>
<li><p><strong>pseudos</strong> – List of filenames or list of <a href="#id31"><span class="problematic" id="id32">|Pseudo|</span></a> objects or <a href="#id33"><span class="problematic" id="id34">|PseudoTable|</span></a> object.</p></li>
<li><p><strong>kppa</strong> – Defines the sampling used for the SCF run. Defaults to 1000 if not given.</p></li>
<li><p><strong>ecut</strong> – cutoff energy in Ha (if None, ecut is initialized from the pseudos according to accuracy)</p></li>
<li><p><strong>pawecutdg</strong> – cutoff energy in Ha for PAW double-grid (if None, pawecutdg is initialized from the pseudos
according to accuracy)</p></li>
<li><p><strong>scf_nband</strong> – Number of bands for SCF run. If scf_nband is None, nband is automatically initialized
from the list of pseudos, the structure and the smearing option.</p></li>
<li><p><strong>accuracy</strong> – Accuracy of the calculation.</p></li>
<li><p><strong>spin_mode</strong> – Spin polarization.</p></li>
<li><p><strong>smearing</strong> – Smearing technique.</p></li>
<li><p><strong>charge</strong> – Electronic charge added to the unit cell.</p></li>
<li><p><strong>scf_algorithm</strong> – Algorithm used for solving of the SCF cycle.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="py function">
<dt id="pymatgen.io.abinit.inputs.ion_ioncell_relax_input">
<code class="sig-name descname">ion_ioncell_relax_input</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">structure</span></em>, <em class="sig-param"><span class="n">pseudos</span></em>, <em class="sig-param"><span class="n">kppa</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">nband</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">ecut</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">pawecutdg</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">accuracy</span><span class="o">=</span><span class="default_value">'normal'</span></em>, <em class="sig-param"><span class="n">spin_mode</span><span class="o">=</span><span class="default_value">'polarized'</span></em>, <em class="sig-param"><span class="n">smearing</span><span class="o">=</span><span class="default_value">'fermi_dirac:0.1 eV'</span></em>, <em class="sig-param"><span class="n">charge</span><span class="o">=</span><span class="default_value">0.0</span></em>, <em class="sig-param"><span class="n">scf_algorithm</span><span class="o">=</span><span class="default_value">None</span></em>, <em class="sig-param"><span class="n">shift_mode</span><span class="o">=</span><span class="default_value">'Monkhorst-pack'</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L404-L472"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ion_ioncell_relax_input" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns a <a href="#id35"><span class="problematic" id="id36">|BasicMultiDataset|</span></a> for a structural relaxation. The first dataset optmizes the
atomic positions at fixed unit cell. The second datasets optimizes both ions and unit cell parameters.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>structure</strong> – <a href="#id37"><span class="problematic" id="id38">|Structure|</span></a> object.</p></li>
<li><p><strong>pseudos</strong> – List of filenames or list of <a href="#id39"><span class="problematic" id="id40">|Pseudo|</span></a> objects or <a href="#id41"><span class="problematic" id="id42">|PseudoTable|</span></a> object.</p></li>
<li><p><strong>kppa</strong> – Defines the sampling used for the Brillouin zone.</p></li>
<li><p><strong>nband</strong> – Number of bands included in the SCF run.</p></li>
<li><p><strong>accuracy</strong> – Accuracy of the calculation.</p></li>
<li><p><strong>spin_mode</strong> – Spin polarization.</p></li>
<li><p><strong>smearing</strong> – Smearing technique.</p></li>
<li><p><strong>charge</strong> – Electronic charge added to the unit cell.</p></li>
<li><p><strong>scf_algorithm</strong> – Algorithm used for the solution of the SCF cycle.</p></li>
</ul>
</dd>
</dl>
</dd></dl>

<dl class="py function">
<dt id="pymatgen.io.abinit.inputs.num_valence_electrons">
<code class="sig-name descname">num_valence_electrons</code><span class="sig-paren">(</span><em class="sig-param"><span class="n">structure</span></em>, <em class="sig-param"><span class="n">pseudos</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2021.1.28/pymatgen/io/abinit/inputs.py#L574-L586"><span class="viewcode-link">[source]</span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.num_valence_electrons" title="Permalink to this definition">¶</a></dt>
<dd><p>Returns the number of valence electrons.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters</dt>
<dd class="field-odd"><p><strong>pseudos</strong> – List of <a href="#id43"><span class="problematic" id="id44">|Pseudo|</span></a> objects or list of filenames.</p>
</dd>
</dl>
</dd></dl>

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