test_wavefunction_factory.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) 2018 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 "Configuration.h"
#include "Message/Communicate.h"
#include "OhmmsData/Libxml2Doc.h"
#include "QMCWaveFunctions/WaveFunctionFactory.h"
#include "Utilities/RuntimeOptions.h"

namespace qmcplusplus
{
TEST_CASE("WaveFunctionFactory", "[wavefunction]")
{
  Communicate* c = OHMMS::Controller;

  const SimulationCell simulation_cell;
  auto qp = std::make_unique<ParticleSet>(simulation_cell);
  std::vector<int> agroup(2, 1);
  qp->setName("e");
  qp->create(agroup);
  qp->R[0] = {1.0, 2.0, 3.0};
  qp->R[1] = {0.0, 1.1, 2.2};

  SpeciesSet& tspecies       = qp->getSpeciesSet();
  int upIdx                  = tspecies.addSpecies("u");
  int downIdx                = tspecies.addSpecies("d");
  int massIdx                = tspecies.addAttribute("mass");
  tspecies(massIdx, upIdx)   = 1.0;
  tspecies(massIdx, downIdx) = 1.0;

  qp->update();

  WaveFunctionFactory::PSetMap particle_set_map;
  particle_set_map.emplace("e", std::move(qp));

  WaveFunctionFactory wff(*particle_set_map["e"], particle_set_map, c);

  const char* wavefunction_xml = R"(<wavefunction>
         <jastrow type="Two-Body" name="J2" function="bspline" print="yes" gpu="no">
            <correlation speciesA="u" speciesB="d" size="8" cutoff="10.0">
               <coefficients id="ud" type="Array">
0.5954603818 0.5062051797 0.3746940461 0.2521010502 0.1440163317 0.07796688253
0.03804420551 0.01449320872
               </coefficients>
            </correlation>
         </jastrow>
</wavefunction>)";
  Libxml2Document doc;
  bool okay = doc.parseFromString(wavefunction_xml);
  REQUIRE(okay);

  xmlNodePtr root = doc.getRoot();
  RuntimeOptions runtime_options;
  auto twf_ptr = wff.buildTWF(root, runtime_options);

  REQUIRE(twf_ptr != nullptr);
  REQUIRE(twf_ptr->size() == 1);

  auto& j2_base = twf_ptr->getOrbitals()[0];
  REQUIRE(j2_base != nullptr);
}
} // namespace qmcplusplus