''

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14186 f3b2605a-c512-4ea7-a41b-209d697bcdaa

doc/Manual.html

@@ -253,7 +253,8 @@ it gives quick access to documentation for all LAMMPS commands.</p>
 <li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-qtb-package">4.32. USER-QTB package</a></li>
 <li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-reaxc-package">4.33. USER-REAXC package</a></li>
 <li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-smd-package">4.34. USER-SMD package</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-sph-package">4.35. USER-SPH package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-smtbq-package">4.35. USER-SMTBQ package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-sph-package">4.36. USER-SPH package</a></li>
 </ul>
 </li>
 <li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a><ul>

doc/Section_packages.html

@@ -112,7 +112,8 @@
 <li class="toctree-l2"><a class="reference internal" href="#user-qtb-package">4.32. USER-QTB package</a></li>
 <li class="toctree-l2"><a class="reference internal" href="#user-reaxc-package">4.33. USER-REAXC package</a></li>
 <li class="toctree-l2"><a class="reference internal" href="#user-smd-package">4.34. USER-SMD package</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#user-sph-package">4.35. USER-SPH package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#user-smtbq-package">4.35. USER-SMTBQ package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#user-sph-package">4.36. USER-SPH package</a></li>
 </ul>
 </li>
 <li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
@@ -825,7 +826,7 @@ serial.</p>
 </td>
 </tr>
 <tr class="row-even"><td>USER-MGPT</td>
-<td>Fast MGPT multi-ion potentials</td>
+<td>fast MGPT multi-ion potentials</td>
 <td>Tomas Oppelstrup &amp; John Moriarty (LLNL)</td>
 <td><a class="reference internal" href="pair_mgpt.html"><em>pair_style mgpt</em></a></td>
 <td>USER/mgpt</td>
@@ -964,7 +965,21 @@ serial.</p>
 </ul>
 </td>
 </tr>
-<tr class="row-even"><td>USER-SPH</td>
+<tr class="row-even"><td>USER-SMTBQ</td>
+<td>Second Moment Tight Binding - QEq potential</td>
+<td>Salles &amp; Maras &amp; Politano &amp; Tetot (4)</td>
+<td><a class="reference internal" href="pair_smtbq.html"><em>pair_style smtbq</em></a></td>
+<td>USER/smtbq</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-odd"><td>USER-SPH</td>
 <td>smoothed particle hydrodynamics</td>
 <td>Georg Ganzenmuller (EMI)</td>
 <td><a class="reference external" href="PDF/SPH_LAMMPS_userguide.pdf">userguide.pdf</a></td>
@@ -975,7 +990,7 @@ serial.</p>
 </ul>
 </td>
 </tr>
-<tr class="row-odd"><td>USER-TALLY</td>
+<tr class="row-even"><td>USER-TALLY</td>
 <td>Pairwise tallied computes</td>
 <td>Axel Kohlmeyer (Temple U)</td>
 <td><code class="xref doc docutils literal"><span class="pre">compute</span></code></td>
@@ -989,7 +1004,7 @@ serial.</p>
 </ul>
 </td>
 </tr>
-<tr class="row-even"><td>&nbsp;</td>
+<tr class="row-odd"><td>&nbsp;</td>
 <td>&nbsp;</td>
 <td>&nbsp;</td>
 <td>&nbsp;</td>
@@ -1009,6 +1024,8 @@ Jerome Henin (LISM, Marseille, France).</p>
 <p>(3) The DRUDE package was created by Alain Dequidt (U Blaise Pascal
 Clermont-Ferrand) and co-authors Julien Devemy (CNRS) and Agilio Padua
 (U Blaise Pascal).</p>
+<p>(4) The SMTBQ package was created by Nicolas Salles, Emile Maras,
+Olivier Politano, and Robert Tetot (LAAS-CNRS, France).</p>
 <p>If the Library is not listed as lib/package, then it is a third-party
 library not included in the LAMMPS distribution.  See the
 src/package/Makefile.lammps file for info on where to download the
@@ -1462,8 +1479,23 @@ Fraunhofer-Institute for High-Speed Dynamics, Ernst Mach Institute in
 Germany (georg.ganzenmueller at emi.fhg.de).  Contact him directly if
 you have questions.</p>
 </div>
+<hr class="docutils" />
+<div class="section" id="user-smtbq-package">
+<h2>4.35. USER-SMTBQ package<a class="headerlink" href="#user-smtbq-package" title="Permalink to this headline">¶</a></h2>
+<p>This package implements the Second Moment Tight Binding - QEq (SMTB-Q)
+potential for the description of ionocovalent bonds in oxides.</p>
+<p>There are example scripts for using this package in
+examples/USER/smtbq.</p>
+<p>See this doc page to get started:</p>
+<p><a class="reference internal" href="pair_smtbq.html"><em>pair_style smtbq</em></a></p>
+<p>The persons who created the USER-SMTBQ package are Nicolas Salles,
+Emile Maras, Olivier Politano, Robert Tetot, who can be contacted at
+these email addreses: <a class="reference external" href="mailto:lammps&#37;&#52;&#48;u-bourgogne&#46;fr">lammps<span>&#64;</span>u-bourgogne<span>&#46;</span>fr</a>, <a class="reference external" href="mailto:nsalles&#37;&#52;&#48;laas&#46;fr">nsalles<span>&#64;</span>laas<span>&#46;</span>fr</a>.  Contact
+them directly if you have any questions.</p>
+</div>
+<hr class="docutils" />
 <div class="section" id="user-sph-package">
-<h2>4.35. USER-SPH package<a class="headerlink" href="#user-sph-package" title="Permalink to this headline">¶</a></h2>
+<h2>4.36. USER-SPH package<a class="headerlink" href="#user-sph-package" title="Permalink to this headline">¶</a></h2>
 <p>This package implements smoothed particle hydrodynamics (SPH) in
 LAMMPS.  Currently, the package has the following features:</p>
 <ul class="simple">

doc/Section_packages.txt

@@ -207,7 +207,7 @@ USER-FEP, free energy perturbation, Agilio Padua (U Blaise Pascal Clermont-Ferra
 USER-H5MD, dump output via HDF5, Pierre de Buyl (KU Leuven), "dump h5md"_dump_h5md.html, -, -, lib/h5md
 USER-INTEL, Vectorized CPU and Intel(R) coprocessor styles, W. Michael Brown (Intel), "Section accelerate"_accelerate_intel.html, examples/intel, -, -
 USER-LB, Lattice Boltzmann fluid, Colin Denniston (U Western Ontario), "fix lb/fluid"_fix_lb_fluid.html, USER/lb, -, -
-USER-MGPT, Fast MGPT multi-ion potentials, Tomas Oppelstrup & John Moriarty (LLNL), "pair_style mgpt"_pair_mgpt.html, USER/mgpt, -, -
+USER-MGPT, fast MGPT multi-ion potentials, Tomas Oppelstrup & John Moriarty (LLNL), "pair_style mgpt"_pair_mgpt.html, USER/mgpt, -, -
 USER-MISC, single-file contributions, USER-MISC/README, USER-MISC/README, -, -, -
 USER-MOLFILE, "VMD"_VMD molfile plug-ins, Axel Kohlmeyer (Temple U), "dump molfile"_dump_molfile.html, -, -, VMD-MOLFILE
 USER-OMP, OpenMP threaded styles, Axel Kohlmeyer (Temple U), "Section accelerate"_accelerate_omp.html, -, -, -
@@ -217,6 +217,7 @@ USER-QTB, quantum nuclear effects, Yuan Shen (Stanford), "fix qtb"_fix_qtb.html
 USER-QUIP, QUIP/libatoms interface, Albert Bartok-Partay (U Cambridge), "pair_style quip"_pair_quip.html, USER/quip, -, lib/quip
 USER-REAXC, C version of ReaxFF, Metin Aktulga (LBNL), "pair_style reaxc"_pair_reax_c.html, reax, -, -
 USER-SMD, smoothed Mach dynamics, Georg Ganzenmuller (EMI), "userguide.pdf"_PDF/SMD_LAMMPS_userguide.pdf, USER/smd, -, -
+USER-SMTBQ, Second Moment Tight Binding - QEq potential, Salles & Maras & Politano & Tetot (4), "pair_style smtbq"_pair_smtbq.html, USER/smtbq, -, -
 USER-SPH, smoothed particle hydrodynamics, Georg Ganzenmuller (EMI), "userguide.pdf"_PDF/SPH_LAMMPS_userguide.pdf, USER/sph, "sph"_sph, -
 USER-TALLY, Pairwise tallied computes, Axel Kohlmeyer (Temple U), "compute <...>/tally"_compute_tally.html, USER/tally, -, -
 :tb(ea=c)
@@ -241,6 +242,9 @@ Jerome Henin (LISM, Marseille, France).
 Clermont-Ferrand) and co-authors Julien Devemy (CNRS) and Agilio Padua
 (U Blaise Pascal).
 
+(4) The SMTBQ package was created by Nicolas Salles, Emile Maras,
+Olivier Politano, and Robert Tetot (LAAS-CNRS, France).
+
 If the Library is not listed as lib/package, then it is a third-party
 library not included in the LAMMPS distribution.  See the
 src/package/Makefile.lammps file for info on where to download the
@@ -805,6 +809,27 @@ Fraunhofer-Institute for High-Speed Dynamics, Ernst Mach Institute in
 Germany (georg.ganzenmueller at emi.fhg.de).  Contact him directly if
 you have questions.
 
+:line
+
+USER-SMTBQ package :h4
+
+This package implements the Second Moment Tight Binding - QEq (SMTB-Q)
+potential for the description of ionocovalent bonds in oxides.
+
+There are example scripts for using this package in
+examples/USER/smtbq.
+
+See this doc page to get started:
+
+"pair_style smtbq"_pair_smtbq.html
+
+The persons who created the USER-SMTBQ package are Nicolas Salles,
+Emile Maras, Olivier Politano, Robert Tetot, who can be contacted at
+these email addreses: lammps@u-bourgogne.fr, nsalles@laas.fr.  Contact
+them directly if you have any questions.
+
+:line
+
 USER-SPH package :h4
 
 This package implements smoothed particle hydrodynamics (SPH) in