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<title>pair_style awpmd/cut command — LAMMPS documentation</title>
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<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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<li>pair_style awpmd/cut command</li>
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<div class="section" id="pair-style-awpmd-cut-command">
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<span id="index-0"></span><h1>pair_style awpmd/cut command<a class="headerlink" href="#pair-style-awpmd-cut-command" title="Permalink to this headline">¶</a></h1>
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<div class="section" id="syntax">
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<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
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<div class="highlight-python"><div class="highlight"><pre>pair_style awpmd/cut Rc keyword value ...
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</pre></div>
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</div>
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<ul class="simple">
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<li>Rc = global cutoff, -1 means cutoff of half the shortest box length</li>
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<li>zero or more keyword/value pairs may be appended</li>
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<li>keyword = <em>hartree</em> or <em>dproduct</em> or <em>uhf</em> or <em>free</em> or <em>pbc</em> or <em>fix</em> or <em>harm</em> or <em>ermscale</em> or <em>flex_press</em></li>
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</ul>
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<pre class="literal-block">
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<em>hartree</em> value = none
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<em>dproduct</em> value = none
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<em>uhf</em> value = none
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<em>free</em> value = none
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<em>pbc</em> value = Plen
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Plen = periodic width of electron = -1 or positive value (distance units)
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<em>fix</em> value = Flen
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Flen = fixed width of electron = -1 or positive value (distance units)
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<em>harm</em> value = width
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width = harmonic width constraint
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<em>ermscale</em> value = factor
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factor = scaling between electron mass and width variable mass
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<em>flex_press</em> value = none
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</pre>
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</div>
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<div class="section" id="examples">
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<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
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<div class="highlight-python"><div class="highlight"><pre>pair_style awpmd/cut -1
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pair_style awpmd/cut 40.0 uhf free
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pair_coeff * *
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pair_coeff 2 2 20.0
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</pre></div>
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</div>
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</div>
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<div class="section" id="description">
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<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
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<p>This pair style contains an implementation of the Antisymmetrized Wave
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Packet Molecular Dynamics (AWPMD) method. Need citation here. Need
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basic formulas here. Could be links to other documents.</p>
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<p>Rc is the cutoff.</p>
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<p>The pair_style command allows for several optional keywords
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to be specified.</p>
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<p>The <em>hartree</em>, <em>dproduct</em>, and <em>uhf</em> keywords specify the form of the
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initial trial wave function for the system. If the <em>hartree</em> keyword
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is used, then a Hartree multielectron trial wave function is used. If
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the <em>dproduct</em> keyword is used, then a trial function which is a
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product of two determinants for each spin type is used. If the <em>uhf</em>
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keyword is used, then an unrestricted Hartree-Fock trial wave function
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is used.</p>
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<p>The <em>free</em>, <em>pbc</em>, and <em>fix</em> keywords specify a width constraint on
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the electron wavepackets. If the <em>free</em> keyword is specified, then there is no
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constraint. If the <em>pbc</em> keyword is used and <em>Plen</em> is specified as
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-1, then the maximum width is half the shortest box length. If <em>Plen</em>
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is a positive value, then the value is the maximum width. If the
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<em>fix</em> keyword is used and <em>Flen</em> is specified as -1, then electrons
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have a constant width that is read from the data file. If <em>Flen</em> is a
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positive value, then the constant width for all electrons is set to
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<em>Flen</em>.</p>
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<p>The <em>harm</em> keyword allow oscillations in the width of the
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electron wavepackets. More details are needed.</p>
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<p>The <em>ermscale</em> keyword specifies a unitless scaling factor
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between the electron masses and the width variable mass. More
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details needed.</p>
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<p>If the <em>flex_press</em> keyword is used, then a contribution from the
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electrons is added to the total virial and pressure of the system.</p>
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<p>This potential is designed to be used with <a class="reference internal" href="atom_style.html"><em>atom_style wavepacket</em></a> definitions, in order to handle the
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description of systems with interacting nuclei and explicit electrons.</p>
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<p>The following coefficients must be defined for each pair of atoms
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types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
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above, or in the data file or restart files read by the
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<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
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commands, or by mixing as described below:</p>
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<ul class="simple">
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<li>cutoff (distance units)</li>
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</ul>
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<p>For <em>awpmd/cut</em>, the cutoff coefficient is optional. If it is not
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used (as in some of the examples above), the default global value
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specified in the pair_style command is used.</p>
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<hr class="docutils" />
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<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
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<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> mix, shift, table, and tail options
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are not relevant for this pair style.</p>
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<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
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to be specified in an input script that reads a restart file.</p>
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<p>This pair style can only be used via the <em>pair</em> keyword of the
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<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command. It does not support the
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<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
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</div>
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<hr class="docutils" />
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<div class="section" id="restrictions">
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<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
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<blockquote>
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<div>none</div></blockquote>
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</div>
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<div class="section" id="related-commands">
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<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
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<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
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</div>
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<div class="section" id="default">
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<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
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<p>These are the defaults for the pair_style keywords: <em>hartree</em> for the
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initial wavefunction, <em>free</em> for the wavepacket width.</p>
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