test_rpa_jastrow.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) 2016 Jeongnim Kim and QMCPACK developers.
//
// File developed by: Ye Luo, yeluo@anl.gov, Argonne National Laboratory
//
// File created by: Ye Luo, yeluo@anl.gov, Argonne National Laboratory
//////////////////////////////////////////////////////////////////////////////////////


#include "catch.hpp"

#include "OhmmsData/Libxml2Doc.h"
#include "OhmmsPETE/OhmmsMatrix.h"
#include "Particle/ParticleSet.h"
#include "QMCWaveFunctions/WaveFunctionComponent.h"
#include "QMCWaveFunctions/Jastrow/RPAJastrow.h"
#include "ParticleBase/ParticleAttribOps.h"
#include "ParticleIO/LatticeIO.h"


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

using std::string;

namespace qmcplusplus
{
TEST_CASE("RPA Jastrow", "[wavefunction]")
{
  // initialize simulationcell for kvectors
  const char* xmltext = R"(<tmp>
  <simulationcell>
     <parameter name="lattice" units="bohr">
              6.00000000        0.00000000        0.00000000
              0.00000000        6.00000000        0.00000000
              0.00000000        0.00000000        6.00000000
     </parameter>
     <parameter name="bconds">
        p p p
     </parameter>
     <parameter name="LR_dim_cutoff"> 15 </parameter>
  </simulationcell>
</tmp>)";
  Libxml2Document doc;
  bool okay = doc.parseFromString(xmltext);
  REQUIRE(okay);

  xmlNodePtr root  = doc.getRoot();
  xmlNodePtr part1 = xmlFirstElementChild(root);

  // read lattice
  ParticleSet::ParticleLayout lattice;
  LatticeParser lp(lattice);
  lp.put(part1);
  lattice.print(app_log(), 0);

  const SimulationCell simulation_cell(lattice);
  ParticleSet ions_(simulation_cell);
  ParticleSet elec_(simulation_cell);

  ions_.setName("ion");
  ions_.create({2});
  ions_.R[0] = {2.0, 0.0, 0.0};
  ions_.R[1] = {-2.0, 0.0, 0.0};
  SpeciesSet& source_species(ions_.getSpeciesSet());
  source_species.addSpecies("O");
  ions_.update();

  elec_.setName("elec");
  elec_.create({2, 2});
  elec_.R[0] = {1.00, 0.0, 0.0};
  elec_.R[1] = {0.0, 0.0, 0.0};
  elec_.R[2] = {-1.00, 0.0, 0.0};
  elec_.R[3] = {0.0, 0.0, 2.0};
  SpeciesSet& target_species(elec_.getSpeciesSet());
  int upIdx                          = target_species.addSpecies("u");
  int downIdx                        = target_species.addSpecies("d");
  int chargeIdx                      = target_species.addAttribute("charge");
  target_species(chargeIdx, upIdx)   = -1;
  target_species(chargeIdx, downIdx) = -1;

  // initialize SK
  elec_.createSK();

  xmltext = R"(<tmp>
  <jastrow name="Jee" type="Two-Body" function="rpa"/>
</tmp>)";
  okay    = doc.parseFromString(xmltext);
  REQUIRE(okay);

  root = doc.getRoot();

  xmlNodePtr jas_node = xmlFirstElementChild(root);
  auto jas            = std::make_unique<RPAJastrow>(elec_);
  jas->put(root);

  // update all distance tables
  elec_.update();

  double logpsi_real = std::real(jas->evaluateLog(elec_, elec_.G, elec_.L));
  CHECK(logpsi_real == Approx(-1.3327837613)); // note: number not validated
}
} // namespace qmcplusplus