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<!--
#
# @BEGIN LICENSE
#
# Psi4: an open-source quantum chemistry software package
#
# Copyright (c) 2007-2017 The Psi4 Developers.
#
# The copyrights for code used from other parties are included in
# the corresponding files.
#
# This file is part of Psi4.
#
# Psi4 is free software; you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License as published by
# the Free Software Foundation, version 3.
#
# Psi4 is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public License along
# with Psi4; if not, write to the Free Software Foundation, Inc.,
# 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
#
# @END LICENSE
# -->
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<h1>Source code for psi4.driver.mdi_engine</h1><div class="highlight"><pre>
<span></span><span class="c1">#</span>
<span class="c1"># @BEGIN LICENSE</span>
<span class="c1">#</span>
<span class="c1"># Psi4: an open-source quantum chemistry software package</span>
<span class="c1">#</span>
<span class="c1"># Copyright (c) 2007-2021 The Psi4 Developers.</span>
<span class="c1">#</span>
<span class="c1"># The copyrights for code used from other parties are included in</span>
<span class="c1"># the corresponding files.</span>
<span class="c1">#</span>
<span class="c1"># This file is part of Psi4.</span>
<span class="c1">#</span>
<span class="c1"># Psi4 is free software; you can redistribute it and/or modify</span>
<span class="c1"># it under the terms of the GNU Lesser General Public License as published by</span>
<span class="c1"># the Free Software Foundation, version 3.</span>
<span class="c1">#</span>
<span class="c1"># Psi4 is distributed in the hope that it will be useful,</span>
<span class="c1"># but WITHOUT ANY WARRANTY; without even the implied warranty of</span>
<span class="c1"># MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</span>
<span class="c1"># GNU Lesser General Public License for more details.</span>
<span class="c1">#</span>
<span class="c1"># You should have received a copy of the GNU Lesser General Public License along</span>
<span class="c1"># with Psi4; if not, write to the Free Software Foundation, Inc.,</span>
<span class="c1"># 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.</span>
<span class="c1">#</span>
<span class="c1"># @END LICENSE</span>
<span class="c1">#</span>
<span class="sd">"""Support for using Psi4 as an MDI engine.</span>
<span class="sd">For details regarding MDI, see https://molssi.github.io/MDI_Library/html/index.html.</span>
<span class="sd">"""</span>
<span class="kn">import</span> <span class="nn">psi4</span>
<span class="kn">import</span> <span class="nn">numpy</span> <span class="k">as</span> <span class="nn">np</span>
<span class="kn">import</span> <span class="nn">qcelemental</span> <span class="k">as</span> <span class="nn">qcel</span>
<span class="n">_have_mdi</span> <span class="o">=</span> <span class="kc">False</span>
<span class="k">try</span><span class="p">:</span>
<span class="kn">from</span> <span class="nn">mdi</span> <span class="kn">import</span> <span class="n">MDI_Init</span><span class="p">,</span> <span class="n">MDI_Get_Intra_Code_MPI_Comm</span><span class="p">,</span> <span class="n">MDI_Accept_Communicator</span><span class="p">,</span> \
<span class="n">MDI_Send</span><span class="p">,</span> <span class="n">MDI_Recv</span><span class="p">,</span> <span class="n">MDI_Recv_Command</span><span class="p">,</span> <span class="n">MDI_INT</span><span class="p">,</span> <span class="n">MDI_DOUBLE</span><span class="p">,</span> \
<span class="n">MDI_Register_Node</span><span class="p">,</span> <span class="n">MDI_Register_Command</span>
<span class="n">_have_mdi</span> <span class="o">=</span> <span class="kc">True</span>
<span class="k">except</span> <span class="ne">ImportError</span><span class="p">:</span>
<span class="k">pass</span>
<span class="k">try</span><span class="p">:</span>
<span class="kn">from</span> <span class="nn">mpi4py</span> <span class="kn">import</span> <span class="n">MPI</span>
<span class="n">use_mpi4py</span> <span class="o">=</span> <span class="kc">True</span>
<span class="k">except</span> <span class="ne">ImportError</span><span class="p">:</span>
<span class="n">use_mpi4py</span> <span class="o">=</span> <span class="kc">False</span>
<span class="k">class</span> <span class="nc">MDIEngine</span><span class="p">():</span>
<span class="k">def</span> <span class="fm">__init__</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">scf_method</span><span class="p">,</span> <span class="o">**</span><span class="n">kwargs</span><span class="p">):</span>
<span class="sd">""" Initialize an MDIEngine object for communication with MDI</span>
<span class="sd"> Arguments:</span>
<span class="sd"> scf_method: Method used when calculating energies or gradients</span>
<span class="sd"> """</span>
<span class="c1"># Method used when the SCF command is received</span>
<span class="bp">self</span><span class="o">.</span><span class="n">scf_method</span> <span class="o">=</span> <span class="n">scf_method</span>
<span class="c1"># Additional arguments for energy, gradient, or optimization calculations</span>
<span class="bp">self</span><span class="o">.</span><span class="n">kwargs</span> <span class="o">=</span> <span class="n">kwargs</span>
<span class="c1"># Molecule all MDI operations are performed on</span>
<span class="n">input_molecule</span> <span class="o">=</span> <span class="n">kwargs</span><span class="o">.</span><span class="n">pop</span><span class="p">(</span><span class="s1">'molecule'</span><span class="p">,</span> <span class="n">psi4</span><span class="o">.</span><span class="n">core</span><span class="o">.</span><span class="n">get_active_molecule</span><span class="p">())</span>
<span class="bp">self</span><span class="o">.</span><span class="n">molecule</span> <span class="o">=</span> <span class="n">input_molecule</span><span class="o">.</span><span class="n">clone</span><span class="p">()</span>
<span class="n">psi4</span><span class="o">.</span><span class="n">core</span><span class="o">.</span><span class="n">set_active_molecule</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">molecule</span><span class="p">)</span>
<span class="c1"># Most recent SCF energy</span>
<span class="bp">self</span><span class="o">.</span><span class="n">energy</span> <span class="o">=</span> <span class="mf">0.0</span>
<span class="c1"># Variables used when MDI sets a lattice of point charges</span>
<span class="bp">self</span><span class="o">.</span><span class="n">nlattice</span> <span class="o">=</span> <span class="mi">0</span> <span class="c1"># number of lattice point charges</span>
<span class="bp">self</span><span class="o">.</span><span class="n">clattice</span> <span class="o">=</span> <span class="p">[]</span> <span class="c1"># list of lattice coordinates</span>
<span class="bp">self</span><span class="o">.</span><span class="n">lattice</span> <span class="o">=</span> <span class="p">[]</span> <span class="c1"># list of lattice charges</span>
<span class="bp">self</span><span class="o">.</span><span class="n">lattice_field</span> <span class="o">=</span> <span class="n">psi4</span><span class="o">.</span><span class="n">QMMM</span><span class="p">()</span> <span class="c1"># Psi4 chargefield</span>
<span class="c1"># MPI variables</span>
<span class="bp">self</span><span class="o">.</span><span class="n">mpi_world</span> <span class="o">=</span> <span class="kc">None</span>
<span class="bp">self</span><span class="o">.</span><span class="n">world_rank</span> <span class="o">=</span> <span class="mi">0</span>
<span class="c1"># Flag for if a lattice of point charges has been set</span>
<span class="bp">self</span><span class="o">.</span><span class="n">set_lattice</span> <span class="o">=</span> <span class="kc">False</span>
<span class="c1"># Get correct intra-code MPI communicator</span>
<span class="k">if</span> <span class="n">use_mpi4py</span><span class="p">:</span>
<span class="bp">self</span><span class="o">.</span><span class="n">mpi_world</span> <span class="o">=</span> <span class="n">MDI_Get_Intra_Code_MPI_Comm</span><span class="p">()</span>
<span class="bp">self</span><span class="o">.</span><span class="n">world_rank</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">mpi_world</span><span class="o">.</span><span class="n">Get_rank</span><span class="p">()</span>
<span class="c1"># Psi4 does not currently support multiple MPI ranks</span>
<span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">mpi_world</span><span class="o">.</span><span class="n">Get_size</span><span class="p">()</span> <span class="o">!=</span> <span class="mi">1</span><span class="p">:</span>
<span class="n">MPI</span><span class="o">.</span><span class="n">COMM_WORLD</span><span class="o">.</span><span class="n">Abort</span><span class="p">()</span>
<span class="c1"># Accept a communicator to the driver code</span>
<span class="bp">self</span><span class="o">.</span><span class="n">comm</span> <span class="o">=</span> <span class="n">MDI_Accept_Communicator</span><span class="p">()</span>
<span class="c1"># Ensure that the molecule is using c1 symmetry</span>
<span class="bp">self</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">reset_point_group</span><span class="p">(</span><span class="s1">'c1'</span><span class="p">)</span>
<span class="bp">self</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">fix_orientation</span><span class="p">(</span><span class="kc">True</span><span class="p">)</span>
<span class="bp">self</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">fix_com</span><span class="p">(</span><span class="kc">True</span><span class="p">)</span>
<span class="bp">self</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">reinterpret_coordentry</span><span class="p">(</span><span class="kc">False</span><span class="p">)</span>
<span class="bp">self</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">update_geometry</span><span class="p">()</span>
<span class="c1"># Flag to stop listening for MDI commands</span>
<span class="bp">self</span><span class="o">.</span><span class="n">stop_listening</span> <span class="o">=</span> <span class="kc">False</span>
<span class="c1"># Dictionary of all supported MDI commands</span>
<span class="bp">self</span><span class="o">.</span><span class="n">commands</span> <span class="o">=</span> <span class="p">{</span>
<span class="s2">"<NATOMS"</span><span class="p">:</span> <span class="bp">self</span><span class="o">.</span><span class="n">send_natoms</span><span class="p">,</span>
<span class="s2">"<COORDS"</span><span class="p">:</span> <span class="bp">self</span><span class="o">.</span><span class="n">send_coords</span><span class="p">,</span>
<span class="s2">"<CHARGES"</span><span class="p">:</span> <span class="bp">self</span><span class="o">.</span><span class="n">send_charges</span><span class="p">,</span>
<span class="s2">"<ELEMENTS"</span><span class="p">:</span> <span class="bp">self</span><span class="o">.</span><span class="n">send_elements</span><span class="p">,</span>
<span class="s2">"<MASSES"</span><span class="p">:</span> <span class="bp">self</span><span class="o">.</span><span class="n">send_masses</span><span class="p">,</span>
<span class="s2">"<ENERGY"</span><span class="p">:</span> <span class="bp">self</span><span class="o">.</span><span class="n">send_energy</span><span class="p">,</span>
<span class="s2">"<FORCES"</span><span class="p">:</span> <span class="bp">self</span><span class="o">.</span><span class="n">send_forces</span><span class="p">,</span>
<span class="s2">">COORDS"</span><span class="p">:</span> <span class="bp">self</span><span class="o">.</span><span class="n">recv_coords</span><span class="p">,</span>
<span class="s2">">NLATTICE"</span><span class="p">:</span> <span class="bp">self</span><span class="o">.</span><span class="n">recv_nlattice</span><span class="p">,</span>
<span class="s2">">CLATTICE"</span><span class="p">:</span> <span class="bp">self</span><span class="o">.</span><span class="n">recv_clattice</span><span class="p">,</span>
<span class="s2">">LATTICE"</span><span class="p">:</span> <span class="bp">self</span><span class="o">.</span><span class="n">recv_lattice</span><span class="p">,</span>
<span class="s2">">MASSES"</span><span class="p">:</span> <span class="bp">self</span><span class="o">.</span><span class="n">recv_masses</span><span class="p">,</span>
<span class="s2">"SCF"</span><span class="p">:</span> <span class="bp">self</span><span class="o">.</span><span class="n">run_scf</span><span class="p">,</span>
<span class="s2">"<DIMENSIONS"</span><span class="p">:</span> <span class="bp">self</span><span class="o">.</span><span class="n">send_dimensions</span><span class="p">,</span>
<span class="s2">"<TOTCHARGE"</span><span class="p">:</span> <span class="bp">self</span><span class="o">.</span><span class="n">send_total_charge</span><span class="p">,</span>
<span class="s2">">TOTCHARGE"</span><span class="p">:</span> <span class="bp">self</span><span class="o">.</span><span class="n">recv_total_charge</span><span class="p">,</span>
<span class="s2">"<ELEC_MULT"</span><span class="p">:</span> <span class="bp">self</span><span class="o">.</span><span class="n">send_multiplicity</span><span class="p">,</span>
<span class="s2">">ELEC_MULT"</span><span class="p">:</span> <span class="bp">self</span><span class="o">.</span><span class="n">recv_multiplicity</span><span class="p">,</span>
<span class="s2">"EXIT"</span><span class="p">:</span> <span class="bp">self</span><span class="o">.</span><span class="n">exit</span>
<span class="p">}</span>
<span class="c1"># Register all the supported commands</span>
<span class="n">MDI_Register_Node</span><span class="p">(</span><span class="s2">"@DEFAULT"</span><span class="p">)</span>
<span class="k">for</span> <span class="n">command</span> <span class="ow">in</span> <span class="bp">self</span><span class="o">.</span><span class="n">commands</span><span class="o">.</span><span class="n">keys</span><span class="p">():</span>
<span class="n">MDI_Register_Command</span><span class="p">(</span><span class="s2">"@DEFAULT"</span><span class="p">,</span> <span class="n">command</span><span class="p">)</span>
<span class="k">def</span> <span class="nf">length_conversion</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="sd">""" Obtain the conversion factor between the geometry specification units and bohr</span>
<span class="sd"> :returns: *unit_conv* Conversion factor between the geometry specification units and bohr</span>
<span class="sd"> """</span>
<span class="n">unit_name</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">units</span><span class="p">()</span>
<span class="k">if</span> <span class="n">unit_name</span> <span class="o">==</span> <span class="s2">"Angstrom"</span><span class="p">:</span>
<span class="n">unit_conv</span> <span class="o">=</span> <span class="n">qcel</span><span class="o">.</span><span class="n">constants</span><span class="o">.</span><span class="n">bohr2angstroms</span>
<span class="k">elif</span> <span class="n">unit_name</span> <span class="o">==</span> <span class="s2">"Bohr"</span><span class="p">:</span>
<span class="n">unit_conv</span> <span class="o">=</span> <span class="mf">1.0</span>
<span class="k">else</span><span class="p">:</span>
<span class="k">raise</span> <span class="ne">Exception</span><span class="p">(</span><span class="s1">'Unrecognized unit type: '</span> <span class="o">+</span> <span class="nb">str</span><span class="p">(</span><span class="n">unit_name</span><span class="p">))</span>
<span class="k">return</span> <span class="n">unit_conv</span>
<span class="c1"># Respond to the <NATOMS command</span>
<span class="k">def</span> <span class="nf">send_natoms</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="sd">""" Send the number of atoms through MDI</span>
<span class="sd"> """</span>
<span class="n">natom</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">natom</span><span class="p">()</span>
<span class="n">MDI_Send</span><span class="p">(</span><span class="n">natom</span><span class="p">,</span> <span class="mi">1</span><span class="p">,</span> <span class="n">MDI_INT</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">comm</span><span class="p">)</span>
<span class="k">return</span> <span class="n">natom</span>
<span class="c1"># Respond to the <COORDS command</span>
<span class="k">def</span> <span class="nf">send_coords</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="sd">""" Send the nuclear coordinates through MDI</span>
<span class="sd"> """</span>
<span class="n">coords</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">geometry</span><span class="p">()</span><span class="o">.</span><span class="n">np</span><span class="o">.</span><span class="n">ravel</span><span class="p">()</span>
<span class="n">MDI_Send</span><span class="p">(</span><span class="n">coords</span><span class="p">,</span> <span class="nb">len</span><span class="p">(</span><span class="n">coords</span><span class="p">),</span> <span class="n">MDI_DOUBLE</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">comm</span><span class="p">)</span>
<span class="k">return</span> <span class="n">coords</span>
<span class="c1"># Respond to the <CHARGES command</span>
<span class="k">def</span> <span class="nf">send_charges</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="sd">""" Send the nuclear charges through MDI</span>
<span class="sd"> :returns: *charges* Atomic charges</span>
<span class="sd"> """</span>
<span class="n">natom</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">natom</span><span class="p">()</span>
<span class="n">charges</span> <span class="o">=</span> <span class="p">[</span><span class="bp">self</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">charge</span><span class="p">(</span><span class="n">iatom</span><span class="p">)</span> <span class="k">for</span> <span class="n">iatom</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="n">natom</span><span class="p">)]</span>
<span class="n">MDI_Send</span><span class="p">(</span><span class="n">charges</span><span class="p">,</span> <span class="n">natom</span><span class="p">,</span> <span class="n">MDI_DOUBLE</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">comm</span><span class="p">)</span>
<span class="k">return</span> <span class="n">charges</span>
<span class="c1"># Respond to the <MASSES command</span>
<span class="k">def</span> <span class="nf">send_masses</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="sd">""" Send the nuclear masses through MDI</span>
<span class="sd"> :returns: *masses* Atomic masses</span>
<span class="sd"> """</span>
<span class="n">natom</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">natom</span><span class="p">()</span>
<span class="n">molecule_dict</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">to_dict</span><span class="p">()</span>
<span class="n">masses</span> <span class="o">=</span> <span class="n">molecule_dict</span><span class="p">[</span><span class="s1">'mass'</span><span class="p">]</span>
<span class="n">MDI_Send</span><span class="p">(</span><span class="n">masses</span><span class="p">,</span> <span class="n">natom</span><span class="p">,</span> <span class="n">MDI_DOUBLE</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">comm</span><span class="p">)</span>
<span class="k">return</span> <span class="n">masses</span>
<span class="c1"># Respond to the <ELEMENTS command</span>
<span class="k">def</span> <span class="nf">send_elements</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="sd">""" Send the atomic number of each nucleus through MDI</span>
<span class="sd"> :returns: *elements* Element of each atom</span>
<span class="sd"> """</span>
<span class="n">natom</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">natom</span><span class="p">()</span>
<span class="n">elements</span> <span class="o">=</span> <span class="p">[</span><span class="bp">self</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">true_atomic_number</span><span class="p">(</span><span class="n">iatom</span><span class="p">)</span> <span class="k">for</span> <span class="n">iatom</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="n">natom</span><span class="p">)]</span>
<span class="n">MDI_Send</span><span class="p">(</span><span class="n">elements</span><span class="p">,</span> <span class="n">natom</span><span class="p">,</span> <span class="n">MDI_INT</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">comm</span><span class="p">)</span>
<span class="k">return</span> <span class="n">elements</span>
<span class="c1"># Respond to the <ENERGY command</span>
<span class="k">def</span> <span class="nf">send_energy</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="sd">""" Send the total energy through MDI</span>
<span class="sd"> :returns: *energy* Energy of the system</span>
<span class="sd"> """</span>
<span class="bp">self</span><span class="o">.</span><span class="n">run_scf</span><span class="p">()</span>
<span class="n">MDI_Send</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">energy</span><span class="p">,</span> <span class="mi">1</span><span class="p">,</span> <span class="n">MDI_DOUBLE</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">comm</span><span class="p">)</span>
<span class="k">return</span> <span class="bp">self</span><span class="o">.</span><span class="n">energy</span>
<span class="c1"># Respond to the <FORCES command</span>
<span class="k">def</span> <span class="nf">send_forces</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="sd">""" Send the nuclear forces through MDI</span>
<span class="sd"> :returns: *forces* Atomic forces</span>
<span class="sd"> """</span>
<span class="n">force_matrix</span> <span class="o">=</span> <span class="n">psi4</span><span class="o">.</span><span class="n">driver</span><span class="o">.</span><span class="n">gradient</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">scf_method</span><span class="p">,</span> <span class="o">**</span><span class="bp">self</span><span class="o">.</span><span class="n">kwargs</span><span class="p">)</span>
<span class="n">forces</span> <span class="o">=</span> <span class="n">force_matrix</span><span class="o">.</span><span class="n">np</span><span class="o">.</span><span class="n">ravel</span><span class="p">()</span>
<span class="n">MDI_Send</span><span class="p">(</span><span class="n">forces</span><span class="p">,</span> <span class="nb">len</span><span class="p">(</span><span class="n">forces</span><span class="p">),</span> <span class="n">MDI_DOUBLE</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">comm</span><span class="p">)</span>
<span class="k">return</span> <span class="n">forces</span>
<span class="c1"># Respond to the >CHARGES command</span>
<span class="k">def</span> <span class="nf">recv_charges</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">charges</span><span class="o">=</span><span class="kc">None</span><span class="p">):</span>
<span class="sd">""" Receive a set of nuclear charges through MDI and assign them to the atoms in the current molecule</span>
<span class="sd"> Arguments:</span>
<span class="sd"> charges: New nuclear charges. If None, receive through MDI.</span>
<span class="sd"> """</span>
<span class="n">natom</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">natom</span><span class="p">()</span>
<span class="k">if</span> <span class="n">charges</span> <span class="ow">is</span> <span class="kc">None</span><span class="p">:</span>
<span class="n">charges</span> <span class="o">=</span> <span class="n">MDI_Recv</span><span class="p">(</span><span class="n">natom</span><span class="p">,</span> <span class="n">MDI_DOUBLE</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">comm</span><span class="p">)</span>
<span class="c1"># Assign the charge of all atoms, taking care to avoid ghost atoms</span>
<span class="n">jatom</span> <span class="o">=</span> <span class="mi">0</span>
<span class="k">for</span> <span class="n">iatom</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="n">natom</span><span class="p">):</span>
<span class="k">while</span> <span class="bp">self</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">fZ</span><span class="p">(</span><span class="n">jatom</span><span class="p">)</span> <span class="o">==</span> <span class="mi">0</span> <span class="ow">and</span> <span class="n">jatom</span> <span class="o"><</span> <span class="bp">self</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">nallatom</span><span class="p">():</span>
<span class="n">jatom</span> <span class="o">=</span> <span class="n">jatom</span> <span class="o">+</span> <span class="mi">1</span>
<span class="k">if</span> <span class="n">jatom</span> <span class="o">>=</span> <span class="bp">self</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">nallatom</span><span class="p">():</span>
<span class="k">raise</span> <span class="ne">Exception</span><span class="p">(</span><span class="s1">'Unexpected number of ghost atoms when receiving masses'</span><span class="p">)</span>
<span class="bp">self</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">set_nuclear_charge</span><span class="p">(</span><span class="n">iatom</span><span class="p">,</span> <span class="n">charges</span><span class="p">[</span><span class="n">jatom</span><span class="p">])</span>
<span class="n">jatom</span> <span class="o">=</span> <span class="n">jatom</span> <span class="o">+</span> <span class="mi">1</span>
<span class="c1"># Respond to the >COORDS command</span>
<span class="k">def</span> <span class="nf">recv_coords</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">coords</span><span class="o">=</span><span class="kc">None</span><span class="p">):</span>
<span class="sd">""" Receive a set of nuclear coordinates through MDI and assign them to the atoms in the current molecule</span>
<span class="sd"> Arguments:</span>
<span class="sd"> coords: New nuclear coordinates. If None, receive through MDI.</span>
<span class="sd"> """</span>
<span class="n">natom</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">natom</span><span class="p">()</span>
<span class="k">if</span> <span class="n">coords</span> <span class="ow">is</span> <span class="kc">None</span><span class="p">:</span>
<span class="n">coords</span> <span class="o">=</span> <span class="n">MDI_Recv</span><span class="p">(</span><span class="mi">3</span> <span class="o">*</span> <span class="n">natom</span><span class="p">,</span> <span class="n">MDI_DOUBLE</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">comm</span><span class="p">)</span>
<span class="n">matrix</span> <span class="o">=</span> <span class="n">psi4</span><span class="o">.</span><span class="n">core</span><span class="o">.</span><span class="n">Matrix</span><span class="o">.</span><span class="n">from_array</span><span class="p">(</span><span class="n">np</span><span class="o">.</span><span class="n">array</span><span class="p">(</span><span class="n">coords</span><span class="p">)</span><span class="o">.</span><span class="n">reshape</span><span class="p">(</span><span class="o">-</span><span class="mi">1</span><span class="p">,</span> <span class="mi">3</span><span class="p">))</span>
<span class="bp">self</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">set_geometry</span><span class="p">(</span><span class="n">matrix</span><span class="p">)</span>
<span class="c1"># Respond to the >MASSES command</span>
<span class="k">def</span> <span class="nf">recv_masses</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">masses</span><span class="o">=</span><span class="kc">None</span><span class="p">):</span>
<span class="sd">""" Receive a set of nuclear masses through MDI and assign them to the atoms in the current molecule</span>
<span class="sd"> Arguments:</span>
<span class="sd"> masses: New nuclear masses. If None, receive through MDI.</span>
<span class="sd"> """</span>
<span class="n">natom</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">natom</span><span class="p">()</span>
<span class="k">if</span> <span class="n">masses</span> <span class="ow">is</span> <span class="kc">None</span><span class="p">:</span>
<span class="n">masses</span> <span class="o">=</span> <span class="n">MDI_Recv</span><span class="p">(</span><span class="n">natom</span><span class="p">,</span> <span class="n">MDI_DOUBLE</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">comm</span><span class="p">)</span>
<span class="c1"># Assign the mass of all atoms, taking care to avoid ghost atoms</span>
<span class="n">jatom</span> <span class="o">=</span> <span class="mi">0</span>
<span class="k">for</span> <span class="n">iatom</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="n">natom</span><span class="p">):</span>
<span class="k">while</span> <span class="bp">self</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">fZ</span><span class="p">(</span><span class="n">jatom</span><span class="p">)</span> <span class="o">==</span> <span class="mi">0</span> <span class="ow">and</span> <span class="n">jatom</span> <span class="o"><</span> <span class="bp">self</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">nallatom</span><span class="p">():</span>
<span class="n">jatom</span> <span class="o">=</span> <span class="n">jatom</span> <span class="o">+</span> <span class="mi">1</span>
<span class="k">if</span> <span class="n">jatom</span> <span class="o">>=</span> <span class="bp">self</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">nallatom</span><span class="p">():</span>
<span class="k">raise</span> <span class="ne">Exception</span><span class="p">(</span><span class="s1">'Unexpected number of ghost atoms when receiving masses'</span><span class="p">)</span>
<span class="bp">self</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">set_mass</span><span class="p">(</span><span class="n">iatom</span><span class="p">,</span> <span class="n">masses</span><span class="p">[</span><span class="n">jatom</span><span class="p">])</span>
<span class="n">jatom</span> <span class="o">=</span> <span class="n">jatom</span> <span class="o">+</span> <span class="mi">1</span>
<span class="c1"># Set a lattice of point charges</span>
<span class="k">def</span> <span class="nf">set_lattice_field</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="sd">""" Set a field of lattice point charges using information received through MDI</span>
<span class="sd"> """</span>
<span class="bp">self</span><span class="o">.</span><span class="n">lattice_field</span> <span class="o">=</span> <span class="n">psi4</span><span class="o">.</span><span class="n">QMMM</span><span class="p">()</span>
<span class="n">unit_conv</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">length_conversion</span><span class="p">()</span>
<span class="k">for</span> <span class="n">ilat</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">nlattice</span><span class="p">):</span>
<span class="n">latx</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">clattice</span><span class="p">[</span><span class="mi">3</span> <span class="o">*</span> <span class="n">ilat</span> <span class="o">+</span> <span class="mi">0</span><span class="p">]</span> <span class="o">*</span> <span class="n">unit_conv</span>
<span class="n">laty</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">clattice</span><span class="p">[</span><span class="mi">3</span> <span class="o">*</span> <span class="n">ilat</span> <span class="o">+</span> <span class="mi">1</span><span class="p">]</span> <span class="o">*</span> <span class="n">unit_conv</span>
<span class="n">latz</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">clattice</span><span class="p">[</span><span class="mi">3</span> <span class="o">*</span> <span class="n">ilat</span> <span class="o">+</span> <span class="mi">2</span><span class="p">]</span> <span class="o">*</span> <span class="n">unit_conv</span>
<span class="bp">self</span><span class="o">.</span><span class="n">lattice_field</span><span class="o">.</span><span class="n">extern</span><span class="o">.</span><span class="n">addCharge</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">lattice</span><span class="p">[</span><span class="n">ilat</span><span class="p">],</span> <span class="n">latx</span><span class="p">,</span> <span class="n">laty</span><span class="p">,</span> <span class="n">latz</span><span class="p">)</span>
<span class="n">psi4</span><span class="o">.</span><span class="n">core</span><span class="o">.</span><span class="n">set_global_option_python</span><span class="p">(</span><span class="s1">'EXTERN'</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">lattice_field</span><span class="o">.</span><span class="n">extern</span><span class="p">)</span>
<span class="bp">self</span><span class="o">.</span><span class="n">set_lattice</span> <span class="o">=</span> <span class="kc">True</span>
<span class="c1"># Respond to the >NLATTICE command</span>
<span class="k">def</span> <span class="nf">recv_nlattice</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">nlattice</span><span class="o">=</span><span class="kc">None</span><span class="p">):</span>
<span class="sd">""" Receive the number of lattice point charges through MDI</span>
<span class="sd"> Arguments:</span>
<span class="sd"> nlattice: New number of point charges. If None, receive through MDI.</span>
<span class="sd"> """</span>
<span class="k">if</span> <span class="n">nlattice</span> <span class="ow">is</span> <span class="kc">None</span><span class="p">:</span>
<span class="bp">self</span><span class="o">.</span><span class="n">nlattice</span> <span class="o">=</span> <span class="n">MDI_Recv</span><span class="p">(</span><span class="mi">1</span><span class="p">,</span> <span class="n">MDI_INT</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">comm</span><span class="p">)</span>
<span class="k">else</span><span class="p">:</span>
<span class="bp">self</span><span class="o">.</span><span class="n">nlattice</span> <span class="o">=</span> <span class="n">nlattice</span>
<span class="bp">self</span><span class="o">.</span><span class="n">clattice</span> <span class="o">=</span> <span class="p">[</span><span class="mf">0.0</span> <span class="k">for</span> <span class="n">ilat</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="mi">3</span> <span class="o">*</span> <span class="bp">self</span><span class="o">.</span><span class="n">nlattice</span><span class="p">)]</span>
<span class="bp">self</span><span class="o">.</span><span class="n">lattice</span> <span class="o">=</span> <span class="p">[</span><span class="mf">0.0</span> <span class="k">for</span> <span class="n">ilat</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">nlattice</span><span class="p">)]</span>
<span class="bp">self</span><span class="o">.</span><span class="n">set_lattice_field</span><span class="p">()</span>
<span class="c1"># Respond to the >CLATTICE command</span>
<span class="k">def</span> <span class="nf">recv_clattice</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">clattice</span><span class="o">=</span><span class="kc">None</span><span class="p">):</span>
<span class="sd">""" Receive the coordinates of a set of lattice point charges through MDI</span>
<span class="sd"> Arguments:</span>
<span class="sd"> clattice: New coordinates of the lattice of point charges. If None, receive through MDI.</span>
<span class="sd"> """</span>
<span class="k">if</span> <span class="n">clattice</span> <span class="ow">is</span> <span class="kc">None</span><span class="p">:</span>
<span class="bp">self</span><span class="o">.</span><span class="n">clattice</span> <span class="o">=</span> <span class="n">MDI_Recv</span><span class="p">(</span><span class="mi">3</span> <span class="o">*</span> <span class="bp">self</span><span class="o">.</span><span class="n">nlattice</span><span class="p">,</span> <span class="n">MDI_DOUBLE</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">comm</span><span class="p">)</span>
<span class="k">else</span><span class="p">:</span>
<span class="bp">self</span><span class="o">.</span><span class="n">clattice</span> <span class="o">=</span> <span class="n">clattice</span>
<span class="bp">self</span><span class="o">.</span><span class="n">set_lattice_field</span><span class="p">()</span>
<span class="c1"># Respond to the >LATTICE command</span>
<span class="k">def</span> <span class="nf">recv_lattice</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">lattice</span><span class="o">=</span><span class="kc">None</span><span class="p">):</span>
<span class="sd">""" Receive the charges of a set of lattice point charges through MDI</span>
<span class="sd"> Arguments:</span>
<span class="sd"> lattice: New charges of the lattice of point charges. If None, receive through MDI.</span>
<span class="sd"> """</span>
<span class="k">if</span> <span class="n">lattice</span> <span class="ow">is</span> <span class="kc">None</span><span class="p">:</span>
<span class="bp">self</span><span class="o">.</span><span class="n">lattice</span> <span class="o">=</span> <span class="n">MDI_Recv</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">nlattice</span><span class="p">,</span> <span class="n">MDI_DOUBLE</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">comm</span><span class="p">)</span>
<span class="k">else</span><span class="p">:</span>
<span class="bp">self</span><span class="o">.</span><span class="n">lattice</span> <span class="o">=</span> <span class="n">lattice</span>
<span class="bp">self</span><span class="o">.</span><span class="n">set_lattice_field</span><span class="p">()</span>
<span class="c1"># Respond to the SCF command</span>
<span class="k">def</span> <span class="nf">run_scf</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="sd">""" Run an energy calculation</span>
<span class="sd"> """</span>
<span class="bp">self</span><span class="o">.</span><span class="n">energy</span> <span class="o">=</span> <span class="n">psi4</span><span class="o">.</span><span class="n">energy</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">scf_method</span><span class="p">,</span> <span class="o">**</span><span class="bp">self</span><span class="o">.</span><span class="n">kwargs</span><span class="p">)</span>
<span class="c1"># Respond to the <DIMENSIONS command</span>
<span class="k">def</span> <span class="nf">send_dimensions</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="sd">""" Send the dimensionality of the system through MDI</span>
<span class="sd"> :returns: *dimensions* Dimensionality of the system</span>
<span class="sd"> """</span>
<span class="n">dimensions</span> <span class="o">=</span> <span class="p">[</span><span class="mi">1</span><span class="p">,</span> <span class="mi">1</span><span class="p">,</span> <span class="mi">1</span><span class="p">]</span>
<span class="n">MDI_Send</span><span class="p">(</span><span class="n">dimensions</span><span class="p">,</span> <span class="mi">3</span><span class="p">,</span> <span class="n">MDI_INT</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">comm</span><span class="p">)</span>
<span class="k">return</span> <span class="n">dimensions</span>
<span class="c1"># Respond to the <TOTCHARGE command</span>
<span class="k">def</span> <span class="nf">send_total_charge</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="sd">""" Send the total system charge through MDI</span>
<span class="sd"> :returns: *charge* Total charge of the system</span>
<span class="sd"> """</span>
<span class="n">charge</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">molecular_charge</span><span class="p">()</span>
<span class="n">MDI_Send</span><span class="p">(</span><span class="n">charge</span><span class="p">,</span> <span class="mi">1</span><span class="p">,</span> <span class="n">MDI_DOUBLE</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">comm</span><span class="p">)</span>
<span class="k">return</span> <span class="n">charge</span>
<span class="c1"># Respond to the >TOTCHARGE command</span>
<span class="k">def</span> <span class="nf">recv_total_charge</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">charge</span><span class="o">=</span><span class="kc">None</span><span class="p">):</span>
<span class="sd">""" Receive the total system charge through MDI</span>
<span class="sd"> Arguments:</span>
<span class="sd"> charge: New charge of the system. If None, receive through MDI.</span>
<span class="sd"> """</span>
<span class="k">if</span> <span class="n">charge</span> <span class="ow">is</span> <span class="kc">None</span><span class="p">:</span>
<span class="n">charge</span> <span class="o">=</span> <span class="n">MDI_Recv</span><span class="p">(</span><span class="mi">1</span><span class="p">,</span> <span class="n">MDI_DOUBLE</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">comm</span><span class="p">)</span>
<span class="bp">self</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">set_molecular_charge</span><span class="p">(</span><span class="nb">int</span><span class="p">(</span><span class="nb">round</span><span class="p">(</span><span class="n">charge</span><span class="p">)))</span>
<span class="c1"># Respond to the <ELEC_MULT command</span>
<span class="k">def</span> <span class="nf">send_multiplicity</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="sd">""" Send the electronic multiplicity through MDI</span>
<span class="sd"> :returns: *multiplicity* Multiplicity of the system</span>
<span class="sd"> """</span>
<span class="n">multiplicity</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">multiplicity</span><span class="p">()</span>
<span class="n">MDI_Send</span><span class="p">(</span><span class="n">multiplicity</span><span class="p">,</span> <span class="mi">1</span><span class="p">,</span> <span class="n">MDI_INT</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">comm</span><span class="p">)</span>
<span class="k">return</span> <span class="n">multiplicity</span>
<span class="c1"># Respond to the >ELEC_MULT command</span>
<span class="k">def</span> <span class="nf">recv_multiplicity</span><span class="p">(</span><span class="bp">self</span><span class="p">,</span> <span class="n">multiplicity</span><span class="o">=</span><span class="kc">None</span><span class="p">):</span>
<span class="sd">""" Receive the electronic multiplicity through MDI</span>
<span class="sd"> Arguments:</span>
<span class="sd"> multiplicity: New multiplicity of the system. If None, receive through MDI.</span>
<span class="sd"> """</span>
<span class="k">if</span> <span class="n">multiplicity</span> <span class="ow">is</span> <span class="kc">None</span><span class="p">:</span>
<span class="n">multiplicity</span> <span class="o">=</span> <span class="n">MDI_Recv</span><span class="p">(</span><span class="mi">1</span><span class="p">,</span> <span class="n">MDI_INT</span><span class="p">,</span> <span class="bp">self</span><span class="o">.</span><span class="n">comm</span><span class="p">)</span>
<span class="bp">self</span><span class="o">.</span><span class="n">molecule</span><span class="o">.</span><span class="n">set_multiplicity</span><span class="p">(</span><span class="n">multiplicity</span><span class="p">)</span>
<span class="c1"># Respond to the EXIT command</span>
<span class="k">def</span> <span class="nf">exit</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="sd">""" Stop listening for MDI commands</span>
<span class="sd"> """</span>
<span class="bp">self</span><span class="o">.</span><span class="n">stop_listening</span> <span class="o">=</span> <span class="kc">True</span>
<span class="c1"># If a lattice of point charges was set, unset it now</span>
<span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">set_lattice</span><span class="p">:</span>
<span class="n">psi4</span><span class="o">.</span><span class="n">core</span><span class="o">.</span><span class="n">set_global_option_python</span><span class="p">(</span><span class="s1">'EXTERN'</span><span class="p">,</span> <span class="kc">None</span><span class="p">)</span>
<span class="c1"># Enter server mode, listening for commands from the driver</span>
<span class="k">def</span> <span class="nf">listen_for_commands</span><span class="p">(</span><span class="bp">self</span><span class="p">):</span>
<span class="sd">""" Receive commands through MDI and respond to them as defined by the MDI Standard</span>
<span class="sd"> """</span>
<span class="k">while</span> <span class="ow">not</span> <span class="bp">self</span><span class="o">.</span><span class="n">stop_listening</span><span class="p">:</span>
<span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">world_rank</span> <span class="o">==</span> <span class="mi">0</span><span class="p">:</span>
<span class="n">command</span> <span class="o">=</span> <span class="n">MDI_Recv_Command</span><span class="p">(</span><span class="bp">self</span><span class="o">.</span><span class="n">comm</span><span class="p">)</span>
<span class="k">else</span><span class="p">:</span>
<span class="n">command</span> <span class="o">=</span> <span class="kc">None</span>
<span class="k">if</span> <span class="n">use_mpi4py</span><span class="p">:</span>
<span class="n">command</span> <span class="o">=</span> <span class="bp">self</span><span class="o">.</span><span class="n">mpi_world</span><span class="o">.</span><span class="n">bcast</span><span class="p">(</span><span class="n">command</span><span class="p">,</span> <span class="n">root</span><span class="o">=</span><span class="mi">0</span><span class="p">)</span>
<span class="k">if</span> <span class="bp">self</span><span class="o">.</span><span class="n">world_rank</span> <span class="o">==</span> <span class="mi">0</span><span class="p">:</span>
<span class="n">psi4</span><span class="o">.</span><span class="n">core</span><span class="o">.</span><span class="n">print_out</span><span class="p">(</span><span class="s1">'</span><span class="se">\n</span><span class="s1">MDI command received: '</span> <span class="o">+</span> <span class="nb">str</span><span class="p">(</span><span class="n">command</span><span class="p">)</span> <span class="o">+</span> <span class="s1">' </span><span class="se">\n</span><span class="s1">'</span><span class="p">)</span>
<span class="c1"># Search for this command in self.commands</span>
<span class="n">found_command</span> <span class="o">=</span> <span class="kc">False</span>
<span class="k">for</span> <span class="n">supported_command</span> <span class="ow">in</span> <span class="bp">self</span><span class="o">.</span><span class="n">commands</span><span class="p">:</span>
<span class="k">if</span> <span class="ow">not</span> <span class="n">found_command</span> <span class="ow">and</span> <span class="n">command</span> <span class="o">==</span> <span class="n">supported_command</span><span class="p">:</span>
<span class="c1"># Run the function corresponding to this command</span>
<span class="bp">self</span><span class="o">.</span><span class="n">commands</span><span class="p">[</span><span class="n">supported_command</span><span class="p">]()</span>
<span class="n">found_command</span> <span class="o">=</span> <span class="kc">True</span>
<span class="k">if</span> <span class="ow">not</span> <span class="n">found_command</span><span class="p">:</span>
<span class="k">raise</span> <span class="ne">Exception</span><span class="p">(</span><span class="s1">'Unrecognized command: '</span> <span class="o">+</span> <span class="nb">str</span><span class="p">(</span><span class="n">command</span><span class="p">))</span>
<span class="k">def</span> <span class="nf">mdi_init</span><span class="p">(</span><span class="n">mdi_arguments</span><span class="p">):</span>
<span class="sd">""" Initialize the MDI Library</span>
<span class="sd"> Arguments:</span>
<span class="sd"> mdi_arguments: MDI configuration options</span>
<span class="sd"> """</span>
<span class="n">mpi_world</span> <span class="o">=</span> <span class="kc">None</span>
<span class="k">if</span> <span class="n">use_mpi4py</span><span class="p">:</span>
<span class="n">mpi_world</span> <span class="o">=</span> <span class="n">MPI</span><span class="o">.</span><span class="n">COMM_WORLD</span>
<span class="n">MDI_Init</span><span class="p">(</span><span class="n">mdi_arguments</span><span class="p">,</span> <span class="n">mpi_world</span><span class="p">)</span>
<div class="viewcode-block" id="mdi_run"><a class="viewcode-back" href="../../../api/psi4.driver.mdi_run.html#psi4.driver.mdi_run">[docs]</a><span class="k">def</span> <span class="nf">mdi_run</span><span class="p">(</span><span class="n">scf_method</span><span class="p">,</span> <span class="o">**</span><span class="n">kwargs</span><span class="p">):</span>
<span class="sd">""" Begin functioning as an MDI engine</span>
<span class="sd"> Arguments:</span>
<span class="sd"> scf_method: Method used when calculating energies or gradients</span>
<span class="sd"> """</span>
<span class="n">engine</span> <span class="o">=</span> <span class="n">MDIEngine</span><span class="p">(</span><span class="n">scf_method</span><span class="p">,</span> <span class="o">**</span><span class="n">kwargs</span><span class="p">)</span>
<span class="n">engine</span><span class="o">.</span><span class="n">listen_for_commands</span><span class="p">()</span></div>
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# Psi4: an open-source quantum chemistry software package
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<span style="font-family: Optima, sans-serif;">P<span style="font-size: 82%;">SI</span>4</span>
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