test_kspace_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) 2019 QMCPACK developers.
//
// File developed by: Yubo "Paul Yang", yubo.paul.yang@gmail.com, University of Illinois at Urbana-Champaign
//
// File created by: Yubo "Paul Yang", yubo.paul.yang@gmail.com, University of Illinois at Urbana-Champaign
//////////////////////////////////////////////////////////////////////////////////////


#include "catch.hpp"

#include "OhmmsData/Libxml2Doc.h"
#include "OhmmsPETE/OhmmsMatrix.h"
#include "Particle/ParticleSet.h"
#include "Particle/ParticleSetPool.h"
#include "QMCWaveFunctions/WaveFunctionComponent.h"
#include "QMCWaveFunctions/Jastrow/kSpaceJastrow.h"
#include "QMCWaveFunctions/Jastrow/kSpaceJastrowBuilder.h"
#include "ParticleIO/LatticeIO.h"

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

using std::string;

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

  // 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({1});
  ions_.R[0] = {0.0, 0.0, 0.0};
  elec_.setName("elec");
  elec_.create({2, 0});
  elec_.R[0]                   = {-0.28, 0.0225, -2.709};
  elec_.R[1]                   = {-1.08389, 1.9679, -0.0128914};
  SpeciesSet& tspecies         = elec_.getSpeciesSet();
  int upIdx                    = tspecies.addSpecies("u");
  int downIdx                  = tspecies.addSpecies("d");
  int chargeIdx                = tspecies.addAttribute("charge");
  tspecies(chargeIdx, upIdx)   = -1;
  tspecies(chargeIdx, downIdx) = -1;
  // initialize SK
  elec_.createSK();

  const char* particles = R"(<tmp>
<jastrow name="Jk" type="kSpace" source="ion">
  <correlation kc="1.5" type="Two-Body" symmetry="isotropic">
    <coefficients id="cG2" type="Array">
      -100. -50.
    </coefficients>
  </correlation>
</jastrow>
</tmp>
)";
  okay                  = doc.parseFromString(particles);
  REQUIRE(okay);

  root            = doc.getRoot();
  xmlNodePtr jas1 = xmlFirstElementChild(root);

  kSpaceJastrowBuilder jastrow(c, elec_, ions_);
  std::unique_ptr<WaveFunctionComponent> jas(jastrow.buildComponent(jas1));

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

  double logpsi_real = std::real(jas->evaluateLog(elec_, elec_.G, elec_.L));
  CHECK(logpsi_real == Approx(-4.4088303951)); // !!!! value not checked
}
} // namespace qmcplusplus