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<span class="target" id="index-0"></span><span class="target" id="index-1"></span><div class="section" id="interfaces-to-psi4-and-pyscf">
<span id="index-2"></span><h1>10. Interfaces to psi4 and pyscf<a class="headerlink" href="#interfaces-to-psi4-and-pyscf" title="Permalink to this headline">¶</a></h1>
<p>CheMPS2 is currently interfaced with two ab initio quantum chemistry packages:</p>
<ol class="arabic simple">
<li>The <code class="docutils literal"><span class="pre">dmrgscf</span></code> plugin to <a class="reference external" href="http://www.psicode.org/">psi4</a> allows to perform DMRG-CI and DMRG-SCF calculations with CheMPS2, by using <a class="reference external" href="http://www.psicode.org/">psi4</a> input files. Since April 2015, CheMPS2 is also an integral part of psi4.</li>
<li>There are also DMRG-CI and DMRG-SCF interfaces between <a class="reference external" href="http://sunqm.github.io/pyscf/">pyscf</a> and CheMPS2.</li>
</ol>
<div class="section" id="psi4-dmrgscf-plugin">
<h2>10.1. psi4 <code class="docutils literal"><span class="pre">dmrgscf</span></code> plugin<a class="headerlink" href="#psi4-dmrgscf-plugin" title="Permalink to this headline">¶</a></h2>
<p>DMRG-CI and DMRG-SCF calculations can be performed directly with <a class="reference external" href="http://www.psicode.org/">psi4</a>. The plugin has been tested on commit <code class="docutils literal"><span class="pre">14c78eabdca86f8e094576890518d93d300d2500</span></code> (February 27, 2015) on <a class="reference external" href="https://github.com/psi4/psi4public">https://github.com/psi4/psi4public</a>, and should work on later versions as well.</p>
<p>To perform DMRG-CI and DMRG-SCF calculations, build <a class="reference external" href="http://www.psicode.org/">psi4</a> with the plugin option, and then run:</p>
<div class="highlight-bash"><div class="highlight"><pre><span class="nv">$ </span><span class="nb">cd</span> /mypsi4plugins
<span class="nv">$ </span>psi4 --new-plugin dmrgscf
<span class="nv">$ </span><span class="nb">cd </span>dmrgscf
</pre></div>
</div>
<p>Now, replace the file <code class="docutils literal"><span class="pre">dmrgscf.cc</span></code> with <code class="docutils literal"><span class="pre">/sourcefolder/chemps2/integrals/psi4plugins/dmrgscf.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 class="nv">PSIPLUGIN</span> <span class="o">=</span> -L<span class="k">$(</span>OBJDIR<span class="k">)</span>/lib -lplugin
</pre></div>
</div>
<p>to</p>
<div class="highlight-bash"><div class="highlight"><pre><span class="nv">PSIPLUGIN</span> <span class="o">=</span> -L<span class="k">$(</span>OBJDIR<span class="k">)</span>/lib -lplugin -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.
To compile the plugin, run:</p>
<div class="highlight-bash"><div class="highlight"><pre><span class="nv">$ </span>make
</pre></div>
</div>
<p>An example input file to perform a DMRG-SCF calculation with the <code class="docutils literal"><span class="pre">dmrgscf</span></code> plugin:</p>
<div class="highlight-python"><div class="highlight"><pre>molecule O2 {
O 0.0 0.0 0.0
O 0.0 0.0 3.0
units au
}
plugin_load("dmrgscf/dmrgscf.so")
set basis cc-pVDZ
set reference rhf
set dmrgscf wfn_irrep 0
set dmrgscf wfn_multp 1
set dmrgscf frozen_docc [ 1 , 0 , 0 , 0 , 0 , 1 , 0 , 0 ]
set dmrgscf active [ 2 , 0 , 2 , 2 , 0 , 2 , 2 , 2 ]
set dmrgscf dmrg_states [ 500, 1000, 1000 ]
set dmrgscf dmrg_econv [ 1e-10, 1e-10, 1e-10 ]
set dmrgscf dmrg_maxsweeps [ 5, 5, 10 ]
set dmrgscf dmrg_noiseprefactors [ 0.05, 0.05, 0.0 ]
set dmrgscf dmrg_print_corr false
set dmrgscf mps_chkpt false
set dmrgscf dmrgscf_convergence 1e-6
set dmrgscf dmrgscf_store_unit true
set dmrgscf dmrgscf_do_diis true
set dmrgscf dmrgscf_diis_branch 1e-2
set dmrgscf dmrgscf_store_diis true
set dmrgscf dmrgscf_max_iter 100
set dmrgscf dmrgscf_which_root 2 # First excited state
set dmrgscf dmrgscf_state_avg true
set dmrgscf dmrgscf_active_space NO # INPUT; NO; LOC
set dmrgscf dmrgscf_loc_random false
scf()
plugin("dmrgscf.so")
</pre></div>
</div>
<p>This file (<code class="docutils literal"><span class="pre">O2.dmrgscf.in</span></code>) should be placed in the folder <code class="docutils literal"><span class="pre">/mypsi4plugins</span></code>. The DMRG-SCF calculation can then be started with:</p>
<div class="highlight-bash"><div class="highlight"><pre><span class="nv">$ </span><span class="nb">cd</span> /mypsi4plugins
<span class="nv">$ </span>psi4 O2.dmrgscf.in O2.dmrgscf.out
</pre></div>
</div>
<p>An example input file to perform a DMRG-CI calculation with the <code class="docutils literal"><span class="pre">dmrgscf</span></code> plugin:</p>
<div class="highlight-python"><div class="highlight"><pre>molecule H2O {
0 1
O 0.000000000 0.00 0.000000000
H 0.790689766 0.00 0.612217330
H -0.790689766 0.00 0.612217330
units angstrom
}
plugin_load("dmrgscf/dmrgscf.so")
set basis cc-pVDZ
set reference rhf
set e_convergence 1e-13
set d_convergence 1e-13
set ints_tolerance 0.0
set dmrgscf wfn_irrep 0
set dmrgscf wfn_multp 1
set dmrgscf frozen_docc [ 1 , 0 , 0 , 0 ]
set dmrgscf active [ 5 , 0 , 4 , 2 ]
set dmrgscf dmrg_states [ 200, 500, 1000, 1000 ]
set dmrgscf dmrg_econv [ 1e-8, 1e-8, 1e-8, 1e-8 ]
set dmrgscf dmrg_maxsweeps [ 5, 5, 5, 100 ]
set dmrgscf dmrg_noiseprefactors [ 0.03, 0.03, 0.03, 0.0 ]
set dmrgscf dmrg_print_corr false
set dmrgscf mps_chkpt false
set dmrgscf dmrgscf_max_iter 1
scf()
plugin("dmrgscf.so")
</pre></div>
</div>
<p>Note that the option <code class="docutils literal"><span class="pre">dmrgscf_max_iter</span></code> has been set to <code class="docutils literal"><span class="pre">1</span></code>, so that only one active space calculation is performed. This file (<code class="docutils literal"><span class="pre">H2O.dmrgci.in</span></code>) should be placed in the folder <code class="docutils literal"><span class="pre">/mypsi4plugins</span></code>. The DMRG-CI calculation can then be started with:</p>
<div class="highlight-bash"><div class="highlight"><pre><span class="nv">$ </span><span class="nb">cd</span> /mypsi4plugins
<span class="nv">$ </span>psi4 H2O.dmrgci.in H2O.dmrgci.out
</pre></div>
</div>
<p>Since April 2015, CheMPS2 is also an integral part of <a class="reference external" href="http://www.psicode.org/">psi4</a>. Please consult <a class="reference external" href="http://www.psicode.org/">psi4</a>‘s documentation on how to run DMRG-SCF calculations with <a class="reference external" href="http://www.psicode.org/">psi4</a>.</p>
</div>
<div class="section" id="id7">
<h2>10.2. pyscf<a class="headerlink" href="#id7" title="Permalink to this headline">¶</a></h2>
<p><a class="reference external" href="http://sunqm.github.io/pyscf/">pyscf</a> is a new quantum chemistry package, in which all layers are written or interfaced in python. In the future, the package will be able to perform DMRG-CI and DMRG-SCF calculations using PyCheMPS2: <a class="reference external" href="https://github.com/sunqm/pyscf/blob/master/future/dmrgscf/chemps2.py">chemps2.py</a>.</p>
<p>Examples of how to extract MO integrals from <a class="reference external" href="http://sunqm.github.io/pyscf/">pyscf</a> to perform DMRG-CI calculations with PyCheMPS2 can be found in:</p>
<ol class="arabic simple">
<li><code class="docutils literal"><span class="pre">/sourcefolder/chemps2/integrals/pyscf/example.py</span></code></li>
<li><code class="docutils literal"><span class="pre">/sourcefolder/chemps2/integrals/pyscf/example2.py</span></code></li>
<li><code class="docutils literal"><span class="pre">/sourcefolder/chemps2/integrals/pyscf/example3.py</span></code></li>
<li><code class="docutils literal"><span class="pre">/sourcefolder/chemps2/integrals/pyscf/dmrgci.py</span></code></li>
<li><code class="docutils literal"><span class="pre">/sourcefolder/chemps2/integrals/pyscf/call_chemps2.py</span></code></li>
</ol>
<p>Please remember to append the correct pyscf and PyCheMPS2 directories to <code class="docutils literal"><span class="pre">sys.path</span></code> at the top of these files.</p>
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<h3><a href="index.html">Table Of Contents</a></h3>
<ul>
<li><a class="reference internal" href="#">10. Interfaces to psi4 and pyscf</a><ul>
<li><a class="reference internal" href="#psi4-dmrgscf-plugin">10.1. psi4 <code class="docutils literal"><span class="pre">dmrgscf</span></code> plugin</a></li>
<li><a class="reference internal" href="#id7">10.2. pyscf</a></li>
</ul>
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title="previous chapter">9. DMRG-SCF calculations</a></p>
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