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<span class="target" id="index-0"></span><span class="target" id="index-1"></span><div class="section" id="chemps2-hamiltonian">
<span id="index-2"></span><h1>5. <code class="docutils literal"><span class="pre">CheMPS2::Hamiltonian</span></code><a class="headerlink" href="#chemps2-hamiltonian" title="Permalink to this headline">¶</a></h1>
<p>There are several ways to feed matrix elements to CheMPS2. They are explained below in detail. Because CheMPS2 is a spin-adapted code, it can only handle spatial orbitals. It is hence not possible to use different orbitals for <span class="math">\(\uparrow\)</span> and <span class="math">\(\downarrow\)</span> electrons.</p>
<ol class="arabic simple">
<li>The <code class="docutils literal"><span class="pre">CheMPS2::Hamiltonian</span></code> object is able to read in FCIDUMP files. The <code class="docutils literal"><span class="pre">fcidump</span></code> plugin to <a class="reference external" href="http://www.psicode.org/">psi4</a> allows to generate such FCIDUMP files.</li>
<li>The <code class="docutils literal"><span class="pre">savehdf</span></code> plugin to <a class="reference external" href="http://www.psicode.org/">psi4</a> fills a <code class="docutils literal"><span class="pre">CheMPS2::Hamiltonian</span></code> object, and saves the matrix elements to disk in HDF5 format, taking into account their eightfold permutation symmetry.</li>
<li>Users can also generate matrix elements themselves, and feed them to the <code class="docutils literal"><span class="pre">CheMPS2::Hamiltonian</span></code> object.</li>
</ol>
<div class="section" id="psi4-fcidump-plugin">
<h2>5.1. psi4 <code class="docutils literal"><span class="pre">fcidump</span></code> plugin<a class="headerlink" href="#psi4-fcidump-plugin" title="Permalink to this headline">¶</a></h2>
<p>The <code class="docutils literal"><span class="pre">CheMPS2::Hamiltonian</span></code> object is able to read in FCIDUMP files:</p>
<div class="highlight-c++"><div class="highlight"><pre><span></span><span class="n">CheMPS2</span><span class="o">::</span><span class="n">Hamiltonian</span><span class="o">::</span><span class="n">Hamiltonian</span><span class="p">(</span> <span class="k">const</span> <span class="n">string</span> <span class="n">filename</span><span class="p">,</span> <span class="k">const</span> <span class="kt">int</span> <span class="n">psi4groupnumber</span> <span class="p">)</span>
</pre></div>
</div>
<p>The variable <code class="docutils literal"><span class="pre">filename</span></code> should contain the path to the FCIDUMP file, and the variable <code class="docutils literal"><span class="pre">psi4groupnumber</span></code> should be the group number of the abelian point group with real-valued character table as defined in <a class="reference external" href="http://www.psicode.org/">psi4</a>. The conversion table is provided here:</p>
<blockquote>
<div><table border="1" class="docutils">
<colgroup>
<col width="29%" />
<col width="8%" />
<col width="8%" />
<col width="8%" />
<col width="8%" />
<col width="8%" />
<col width="10%" />
<col width="10%" />
<col width="10%" />
</colgroup>
<tbody valign="top">
<tr class="row-odd"><td>Group name</td>
<td>c1</td>
<td>ci</td>
<td>c2</td>
<td>cs</td>
<td>d2</td>
<td>c2v</td>
<td>c2h</td>
<td>d2h</td>
</tr>
<tr class="row-even"><td>Group number</td>
<td>0</td>
<td>1</td>
<td>2</td>
<td>3</td>
<td>4</td>
<td>5</td>
<td>6</td>
<td>7</td>
</tr>
</tbody>
</table>
</div></blockquote>
<p>FCIDUMP files can for example be generated by molpro, or by a plugin to <a class="reference external" href="http://www.psicode.org/">psi4</a>. The plugin has been tested on <a class="reference external" href="https://github.com/psi4/psi4/releases/tag/0.5">psi4-0.5</a> (released February 17, 2016).</p>
<p>To make use of this feature, build <a class="reference external" href="http://www.psicode.org/">psi4</a> with the plugin option <code class="docutils literal"><span class="pre">ENABLE_PLUGINS=ON</span></code>, and then run:</p>
<div class="highlight-bash"><div class="highlight"><pre><span></span>$ <span class="nb">cd</span> /mypsi4plugins
$ psi4 --new-plugin fcidump
$ <span class="nb">cd</span> fcidump
</pre></div>
</div>
<p>Now, replace the file <code class="docutils literal"><span class="pre">fcidump.cc</span></code> with <code class="docutils literal"><span class="pre">/sourcefolder/chemps2/integrals/psi4plugins/fcidump.cc</span></code>. To compile the plugin, run:</p>
<div class="highlight-bash"><div class="highlight"><pre><span></span>$ make
</pre></div>
</div>
<p>An example input file to generate a FCIDUMP file:</p>
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">molecule</span> <span class="n">N2</span> <span class="p">{</span>
<span class="n">N</span> <span class="mf">0.0000</span> <span class="mf">0.0000</span> <span class="mf">0.0000</span>
<span class="n">N</span> <span class="mf">0.0000</span> <span class="mf">0.0000</span> <span class="mf">2.1180</span>
<span class="n">units</span> <span class="n">au</span>
<span class="p">}</span>
<span class="n">sys</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">insert</span><span class="p">(</span><span class="mi">0</span><span class="p">,</span> <span class="s1">'./..'</span><span class="p">)</span>
<span class="kn">import</span> <span class="nn">fcidump</span>
<span class="nb">set</span> <span class="n">basis</span> <span class="n">cc</span><span class="o">-</span><span class="n">pVDZ</span>
<span class="nb">set</span> <span class="n">reference</span> <span class="n">rhf</span>
<span class="nb">set</span> <span class="n">scf_type</span> <span class="n">PK</span>
<span class="nb">set</span> <span class="n">e_convergence</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">12</span>
<span class="nb">set</span> <span class="n">d_convergence</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">12</span>
<span class="nb">set</span> <span class="n">ints_tolerance</span> <span class="mf">0.0</span>
<span class="nb">set</span> <span class="n">fcidump</span> <span class="n">dumpfilename</span> <span class="n">N2</span><span class="o">.</span><span class="n">ccpvdz</span><span class="o">.</span><span class="n">fcidump</span>
<span class="n">energy</span><span class="p">(</span><span class="s1">'fcidump'</span><span class="p">)</span>
</pre></div>
</div>
<p>This file (<code class="docutils literal"><span class="pre">N2.fcidump.in</span></code>) should be placed in the folder <code class="docutils literal"><span class="pre">/mypsi4plugins/fcidump/</span></code>. The FCIDUMP file can then be generated with:</p>
<div class="highlight-bash"><div class="highlight"><pre><span></span>$ <span class="nb">cd</span> /mypsi4plugins/fcidump
$ psi4 N2.fcidump.in N2.fcidump.out
$ less N2.CCPVDZ.FCIDUMP
</pre></div>
</div>
<p>Examples of output generated with this plugin can be found in <code class="docutils literal"><span class="pre">/sourcefolder/chemps2/tests/matrixelements/</span></code>.</p>
</div>
<div class="section" id="psi4-savehdf-plugin">
<h2>5.2. psi4 <code class="docutils literal"><span class="pre">savehdf</span></code> plugin<a class="headerlink" href="#psi4-savehdf-plugin" title="Permalink to this headline">¶</a></h2>
<p>The <code class="docutils literal"><span class="pre">CheMPS2::Hamiltonian</span></code> object is able to read in HDF5 files generated by a plugin to <a class="reference external" href="http://www.psicode.org/">psi4</a>. The plugin has been tested on <a class="reference external" href="https://github.com/psi4/psi4/releases/tag/0.5">psi4-0.5</a> (released February 17, 2016). It stores all unique matrix elements (remember that there is eightfold permutation symmetry) in binary form with HDF5.</p>
<p>To make use of this feature, build <a class="reference external" href="http://www.psicode.org/">psi4</a> with the plugin option <code class="docutils literal"><span class="pre">ENABLE_PLUGINS=ON</span></code>, and then run:</p>
<div class="highlight-bash"><div class="highlight"><pre><span></span>$ <span class="nb">cd</span> /mypsi4plugins
$ psi4 --new-plugin savehdf
$ <span class="nb">cd</span> savehdf
</pre></div>
</div>
<p>Now, replace the file <code class="docutils literal"><span class="pre">savehdf.cc</span></code> with <code class="docutils literal"><span class="pre">/sourcefolder/chemps2/integrals/psi4plugins/savehdf.cc</span></code>. To compile the plugin, the Makefile should be adjusted. Change the line</p>
<div class="highlight-bash"><div class="highlight"><pre><span></span><span class="k">$(</span>CXX<span class="k">)</span> <span class="k">$(</span>LDFLAGS<span class="k">)</span> -o <span class="nv">$@</span> $^ <span class="k">$(</span>CXXDEFS<span class="k">)</span>
</pre></div>
</div>
<p>to</p>
<div class="highlight-bash"><div class="highlight"><pre><span></span><span class="k">$(</span>CXX<span class="k">)</span> <span class="k">$(</span>LDFLAGS<span class="k">)</span> -o <span class="nv">$@</span> $^ <span class="k">$(</span>CXXDEFS<span class="k">)</span> -lchemps2
</pre></div>
</div>
<p>Remember to add the library and include paths to the Makefile as well, if <code class="docutils literal"><span class="pre">libchemps2</span></code> is not installed in a standard location. For debian/sid, the HDF5 headers are located in the folder <code class="docutils literal"><span class="pre">/usr/include/hdf5/serial/</span></code>. It might be necessary to add it to the <code class="docutils literal"><span class="pre">INCLUDES</span></code> variable in the Makefile.
To compile the plugin, run:</p>
<div class="highlight-bash"><div class="highlight"><pre><span></span>$ make
</pre></div>
</div>
<p>An example input file to use the <code class="docutils literal"><span class="pre">savehdf</span></code> plugin:</p>
<div class="highlight-default"><div class="highlight"><pre><span></span><span class="n">molecule</span> <span class="n">N2</span> <span class="p">{</span>
<span class="n">N</span> <span class="mf">0.0000</span> <span class="mf">0.0000</span> <span class="mf">0.0000</span>
<span class="n">N</span> <span class="mf">0.0000</span> <span class="mf">0.0000</span> <span class="mf">2.1180</span>
<span class="n">units</span> <span class="n">au</span>
<span class="p">}</span>
<span class="n">sys</span><span class="o">.</span><span class="n">path</span><span class="o">.</span><span class="n">insert</span><span class="p">(</span><span class="mi">0</span><span class="p">,</span> <span class="s1">'./..'</span><span class="p">)</span>
<span class="kn">import</span> <span class="nn">savehdf</span>
<span class="nb">set</span> <span class="n">basis</span> <span class="n">cc</span><span class="o">-</span><span class="n">pVDZ</span>
<span class="nb">set</span> <span class="n">reference</span> <span class="n">rhf</span>
<span class="nb">set</span> <span class="n">scf_type</span> <span class="n">PK</span>
<span class="nb">set</span> <span class="n">e_convergence</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">12</span>
<span class="nb">set</span> <span class="n">d_convergence</span> <span class="mi">1</span><span class="n">e</span><span class="o">-</span><span class="mi">12</span>
<span class="nb">set</span> <span class="n">ints_tolerance</span> <span class="mf">0.0</span>
<span class="n">energy</span><span class="p">(</span><span class="s1">'savehdf'</span><span class="p">)</span>
</pre></div>
</div>
<p>This file (<code class="docutils literal"><span class="pre">N2.savehdf.in</span></code>) should be placed in the folder <code class="docutils literal"><span class="pre">/mypsi4plugins/savehdf/</span></code>. The matrix elements can then be saved to disk in binary form with HDF5 by running:</p>
<div class="highlight-bash"><div class="highlight"><pre><span></span>$ <span class="nb">cd</span> /mypsi4plugins/savehdf
$ psi4 N2.savehdf.in N2.savehdf.out
$ ls *.h5
</pre></div>
</div>
<p>The plugin generates three files:</p>
<div class="highlight-bash"><div class="highlight"><pre><span></span>/mypsi4plugins/CheMPS2_Ham_parent.h5
/mypsi4plugins/CheMPS2_Ham_Tmat.h5
/mypsi4plugins/CheMPS2_Ham_Vmat.h5
</pre></div>
</div>
<p>which allow to create an instance of the <code class="docutils literal"><span class="pre">CheMPS2::Hamiltonian</span></code> object:</p>
<div class="highlight-c++"><div class="highlight"><pre><span></span><span class="n">CheMPS2</span><span class="o">::</span><span class="n">Hamiltonian</span><span class="o">::</span><span class="n">Hamiltonian</span><span class="p">(</span> <span class="k">const</span> <span class="kt">bool</span> <span class="n">fileh5</span><span class="p">,</span> <span class="k">const</span> <span class="n">string</span> <span class="n">main_file</span><span class="p">,</span> <span class="k">const</span> <span class="n">string</span> <span class="n">file_tmat</span><span class="p">,</span> <span class="k">const</span> <span class="n">string</span> <span class="n">file_vmat</span> <span class="p">)</span>
</pre></div>
</div>
<p>The variable <code class="docutils literal"><span class="pre">fileh5</span></code> should be <code class="docutils literal"><span class="pre">true</span></code>, and the three strings should contain the paths to the three files listed above, in the same respective order.</p>
</div>
<div class="section" id="custom-matrix-elements">
<span id="chemps2-psi4irrepconventions"></span><h2>5.3. Custom matrix elements<a class="headerlink" href="#custom-matrix-elements" title="Permalink to this headline">¶</a></h2>
<p>It is also possible to create a <code class="docutils literal"><span class="pre">CheMPS2::Hamiltonian</span></code> object with your own matrix elements. Please consult the <code class="docutils literal"><span class="pre">CheMPS2::Hamiltonian</span></code> class in the <a class="reference external" href="http://sebwouters.github.io/CheMPS2/doxygen/index.html">doxygen html output</a>, and more specifically the functions:</p>
<div class="highlight-c++"><div class="highlight"><pre><span></span><span class="n">CheMPS2</span><span class="o">::</span><span class="n">Hamiltonian</span><span class="o">::</span><span class="n">Hamiltonian</span><span class="p">(</span> <span class="k">const</span> <span class="kt">int</span> <span class="n">Norbitals</span><span class="p">,</span> <span class="k">const</span> <span class="kt">int</span> <span class="n">nGroup</span><span class="p">,</span> <span class="k">const</span> <span class="kt">int</span> <span class="o">*</span> <span class="n">OrbIrreps</span> <span class="p">)</span>
<span class="kt">void</span> <span class="n">CheMPS2</span><span class="o">::</span><span class="n">Hamiltonian</span><span class="o">::</span><span class="n">setEconst</span><span class="p">(</span> <span class="k">const</span> <span class="kt">double</span> <span class="n">val</span> <span class="p">)</span>
<span class="kt">void</span> <span class="n">CheMPS2</span><span class="o">::</span><span class="n">Hamiltonian</span><span class="o">::</span><span class="n">setTmat</span><span class="p">(</span> <span class="k">const</span> <span class="kt">int</span> <span class="n">index1</span><span class="p">,</span> <span class="k">const</span> <span class="kt">int</span> <span class="n">index2</span><span class="p">,</span> <span class="k">const</span> <span class="kt">double</span> <span class="n">val</span> <span class="p">)</span>
<span class="kt">void</span> <span class="n">CheMPS2</span><span class="o">::</span><span class="n">Hamiltonian</span><span class="o">::</span><span class="n">setVmat</span><span class="p">(</span> <span class="k">const</span> <span class="kt">int</span> <span class="n">index1</span><span class="p">,</span> <span class="k">const</span> <span class="kt">int</span> <span class="n">index2</span><span class="p">,</span> <span class="k">const</span> <span class="kt">int</span> <span class="n">index3</span><span class="p">,</span> <span class="k">const</span> <span class="kt">int</span> <span class="n">index4</span><span class="p">,</span> <span class="k">const</span> <span class="kt">double</span> <span class="n">val</span> <span class="p">)</span>
</pre></div>
</div>
<p>The variable <code class="docutils literal"><span class="pre">Norbitals</span></code> should be the total number of orbitals in the active space. The variable <code class="docutils literal"><span class="pre">nGroup</span></code> should be the group number of the abelian point group with real-valued character table as defined in <a class="reference external" href="http://www.psicode.org/">psi4</a>. The array <code class="docutils literal"><span class="pre">OrbIrreps</span></code> of length <code class="docutils literal"><span class="pre">Norbitals</span></code> contains for each orbital its irreducible representation number as defined in <a class="reference external" href="http://www.psicode.org/">psi4</a>. The conversion table is provided here:</p>
<blockquote>
<div><table border="1" class="docutils">
<colgroup>
<col width="29%" />
<col width="9%" />
<col width="9%" />
<col width="9%" />
<col width="9%" />
<col width="9%" />
<col width="9%" />
<col width="9%" />
<col width="9%" />
</colgroup>
<thead valign="bottom">
<tr class="row-odd"><th class="head">Group / Irreps</th>
<th class="head">0</th>
<th class="head">1</th>
<th class="head">2</th>
<th class="head">3</th>
<th class="head">4</th>
<th class="head">5</th>
<th class="head">6</th>
<th class="head">7</th>
</tr>
</thead>
<tbody valign="top">
<tr class="row-even"><td>0: c1</td>
<td>A</td>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
</tr>
<tr class="row-odd"><td>1: ci</td>
<td>Ag</td>
<td>Au</td>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
</tr>
<tr class="row-even"><td>2: c2</td>
<td>A</td>
<td>B</td>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
</tr>
<tr class="row-odd"><td>3: cs</td>
<td>A’</td>
<td>A’‘</td>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
</tr>
<tr class="row-even"><td>4: d2</td>
<td>A</td>
<td>B1</td>
<td>B2</td>
<td>B3</td>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
</tr>
<tr class="row-odd"><td>5: c2v</td>
<td>A1</td>
<td>A2</td>
<td>B1</td>
<td>B2</td>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
</tr>
<tr class="row-even"><td>6: c2h</td>
<td>Ag</td>
<td>Bg</td>
<td>Au</td>
<td>Bu</td>
<td> </td>
<td> </td>
<td> </td>
<td> </td>
</tr>
<tr class="row-odd"><td>7: d2h</td>
<td>Ag</td>
<td>B1g</td>
<td>B2g</td>
<td>B3g</td>
<td>Au</td>
<td>B1u</td>
<td>B2u</td>
<td>B3u</td>
</tr>
</tbody>
</table>
</div></blockquote>
<p>Two important remarks:</p>
<ol class="arabic simple">
<li>On creation of the <code class="docutils literal"><span class="pre">CheMPS2::Hamiltonian</span></code> object, every matrix element is set to zero.</li>
<li>Physics notation is used for the two-electron integrals in CheMPS2: <span class="math">\(V_{ij;kl} = ( ik \mid jl )\)</span> or <code class="docutils literal"><span class="pre">CheMPS2::Hamiltonian::setVmat(</span> <span class="pre">i,</span> <span class="pre">j,</span> <span class="pre">k,</span> <span class="pre">l,</span> <span class="pre">(ik|jl)</span> <span class="pre">)</span></code>.</li>
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<li><a class="reference internal" href="#">5. <code class="docutils literal"><span class="pre">CheMPS2::Hamiltonian</span></code></a><ul>
<li><a class="reference internal" href="#psi4-fcidump-plugin">5.1. psi4 <code class="docutils literal"><span class="pre">fcidump</span></code> plugin</a></li>
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