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sjplimp
2015-08-28 23:48:49 +00:00
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doc/Section_modify.html
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@ -474,8 +474,8 @@ per-atom kinetic energy.</p>
class. See compute.h for details.</p>
<table border="1" class="docutils">
<colgroup>
<col width="22%" />
<col width="78%" />
<col width="24%" />
<col width="76%" />
</colgroup>
<tbody valign="top">
<tr class="row-odd"><td>init</td>
@ -520,11 +520,21 @@ class. See compute.h for details.</p>
<tr class="row-even"><td>restore_bias_all</td>
<td>same as before, but for all atoms in group (optional)</td>
</tr>
<tr class="row-odd"><td>memory_usage</td>
<tr class="row-odd"><td>pair_tally_callback</td>
<td>callback function for <em>tally</em>-style computes (optional).</td>
</tr>
<tr class="row-even"><td>memory_usage</td>
<td>tally memory usage (optional)</td>
</tr>
</tbody>
</table>
<p>Tally-style computes are a special case, as their computation is done
in two stages: the callback function is registered with the pair style
and then called from the Pair::ev_tally() function, which is called for
each pair after force and energy has been computed for this pair. Then
the tallied values are retrieved with the standard compute_scalar or
compute_vector or compute_peratom methods. The USER-TALLY package
provides <a href="#id7"><span class="problematic" id="id8">*</span></a>examples*_compute_tally.html for utilizing this mechanism.</p>
<hr class="docutils" />
</div>
<div class="section" id="dump-styles">
@ -1098,7 +1108,7 @@ the code accesses data structures, performs its operations, and is
formatted similar to other LAMMPS source files, including the use of
the error class for error and warning messages.</li>
<li>If you want your contribution to be added as a user-contributed
feature, and it&#8217;s a single file (actually a <a href="#id8"><span class="problematic" id="id9">*</span></a>.cpp and <a href="#id10"><span class="problematic" id="id11">*</span></a>.h file) it can
feature, and it&#8217;s a single file (actually a <a href="#id10"><span class="problematic" id="id11">*</span></a>.cpp and <a href="#id12"><span class="problematic" id="id13">*</span></a>.h file) it can
rapidly be added to the USER-MISC directory. Send us the one-line
entry to add to the USER-MISC/README file in that dir, along with the
2 source files. You can do this multiple times if you wish to
@ -1148,7 +1158,7 @@ directories under examples/USER for examples of input scripts other
users provided for their packages.</li>
<li>If there is a paper of yours describing your feature (either the
algorithm/science behind the feature itself, or its initial usage, or
its implementation in LAMMPS), you can add the citation to the <a href="#id12"><span class="problematic" id="id13">*</span></a>.cpp
its implementation in LAMMPS), you can add the citation to the <a href="#id14"><span class="problematic" id="id15">*</span></a>.cpp
source file. See src/USER-EFF/atom_vec_electron.cpp for an example.
A LaTeX citation is stored in a variable at the top of the file and a
single line of code that references the variable is added to the