test_wavefunction_pool.cpp

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//////////////////////////////////////////////////////////////////////////////////////
// This file is distributed under the University of Illinois/NCSA Open Source License.
// See LICENSE file in top directory for details.
//
// Copyright (c) 2017 Jeongnim Kim and QMCPACK developers.
//
// File developed by:  Mark Dewing, mdewing@anl.gov Argonne National Laboratory
//
// File created by: Mark Dewing, mdewing@anl.gov Argonne National Laboratory
//////////////////////////////////////////////////////////////////////////////////////


#include "catch.hpp"


#include "Message/Communicate.h"
#include "OhmmsData/Libxml2Doc.h"
#include "Particle/ParticleSetPool.h"
#include "QMCWaveFunctions/WaveFunctionPool.h"
#include "Utilities/ProjectData.h"


#include <stdio.h>
#include <string>
#include <sstream>


namespace qmcplusplus
{
void setupParticleSetPool(ParticleSetPool& pp)
{
  // See ParticleIO/tests/test_xml_io.cpp for particle parsing
  const char* particles = R"(
<tmp>
 <simulationcell>
      <parameter name='lattice' units='bohr'>
          3.37316115        3.37316115        0.00000000
          0.00000000        3.37316115        3.37316115
          3.37316115        0.00000000        3.37316115
      </parameter>
      <parameter name='bconds'>
         p p p
      </parameter>
        <parameter name='LR_dim_cutoff'>15 </parameter>
</simulationcell>
<particleset name="ion" size="2">
  <group name="C">
    <parameter name="charge">4</parameter>
  </group>
  <attrib name="position" datatype="posArray">
    0.00000000  0.00000000  0.00000000
    1.68658058  1.68658058  1.68658058
  </attrib>
</particleset>
 <particleset name="e" random="yes" >
  <group name="u" size="4">
    <parameter name="charge">-1</parameter>
  </group>
  <group name="d" size="4">
    <parameter name="charge">-1</parameter>
  </group>
</particleset>
</tmp>
)";
  Libxml2Document doc;

  bool okay = doc.parseFromString(particles);
  REQUIRE(okay);

  xmlNodePtr root     = doc.getRoot();
  xmlNodePtr sim_cell = xmlFirstElementChild(root);
  // Need to set up simulation cell lattice before reading particle sets
  pp.readSimulationCellXML(sim_cell);

  xmlNodePtr part_ion = xmlNextElementSibling(sim_cell);
  pp.put(part_ion);
  xmlNodePtr part_elec = xmlNextElementSibling(part_ion);
  pp.put(part_elec);
  pp.randomize();
}


TEST_CASE("WaveFunctionPool", "[qmcapp]")
{
  ProjectData test_project("test", ProjectData::DriverVersion::BATCH);
  Communicate* c;
  c = OHMMS::Controller;

  ParticleSetPool pp(c);
  setupParticleSetPool(pp);

  WaveFunctionPool wp(test_project.getRuntimeOptions(), pp, c);

  REQUIRE(wp.empty() == true);


  const char* wf_input = R"(<wavefunction target='e'>
     <determinantset type='einspline' href='diamondC_1x1x1.pwscf.h5' tilematrix='1 0 0 0 1 0 0 0 1' twistnum='0' source='ion' meshfactor='1.0' precision='float'>
         <slaterdeterminant>
            <determinant id='updet' size='4'>
              <occupation mode='ground' spindataset='0'/>
             </determinant>
              <determinant id='downdet' size='4'>
                <occupation mode='ground' spindataset='0'/>
             </determinant>
         </slaterdeterminant>
     </determinantset>
   </wavefunction>
  )";

  Libxml2Document doc;
  bool okay = doc.parseFromString(wf_input);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();

  wp.put(root);

  TrialWaveFunction* psi = wp.getWaveFunction("psi0");
  REQUIRE(psi != nullptr);
  REQUIRE(psi->getOrbitals().size() == 1);
}
} // namespace qmcplusplus