test_xml_mass.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: Mark Dewing, markdewing@gmail.com, University of Illinois at Urbana-Champaign
//
// File created by: Mark Dewing, markdewing@gmail.com, University of Illinois at Urbana-Champaign
//////////////////////////////////////////////////////////////////////////////////////


#include "catch.hpp"


#include "OhmmsData/Libxml2Doc.h"
#include "OhmmsPETE/Tensor.h"
#include "Particle/ParticleSet.h"
#include "ParticleIO/XMLParticleIO.h"

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

using std::string;

namespace qmcplusplus
{
TEST_CASE("read_particle_mass_same_xml", "[particle_io][xml]")
{
  // test that particle masses are properly read in


  const char* particles = R"(<tmp> 
<particleset name="e" random="yes"> 
   <group name="u" size="4" mass="1.0">
      <parameter name="charge"              >    -1                    </parameter>
      <parameter name="mass"                >    1.0                   </parameter>
   </group>
   <group name="d" size="4" mass="1.0">
      <parameter name="charge"              >    -1                    </parameter>
      <parameter name="mass"                >    1.0                   </parameter>
   </group>
</particleset>
<particleset name="ion0">
   <group name="H" size="8" mass="1836.15">
      <parameter name="charge"              >    1                     </parameter>
      <parameter name="valence"             >    1                     </parameter>
      <parameter name="atomicnumber"        >    1                     </parameter>
      <parameter name="mass"                >    1836.15               </parameter>
      <attrib name="position" datatype="posArray" condition="0">
               0.00000000        0.00000000        0.00000000
               2.11170946        0.00000000        0.00000000
               0.00000000        2.11170946        0.00000000
               2.11170946        2.11170946        0.00000000
               0.00000000        0.00000000        2.11170946
               2.11170946        0.00000000        2.11170946
               0.00000000        2.11170946        2.11170946
               2.11170946        2.11170946        2.11170946
      </attrib>
   </group>
</particleset>
</tmp>
)"; // simple cubic lattice at rs=1.31

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

  xmlNodePtr root  = doc.getRoot();
  xmlNodePtr part1 = xmlFirstElementChild(root);
  xmlNodePtr part2 = xmlNextElementSibling(part1);

  const SimulationCell simulation_cell;
  ParticleSet ions(simulation_cell), electrons(simulation_cell);

  XMLParticleParser parse_electrons(electrons);
  parse_electrons.readXML(part1);
  REQUIRE(electrons.getName() == "e");

  XMLParticleParser parse_ions(ions);
  parse_ions.readXML(part2);
  REQUIRE(ions.getName() == "ion0");

  REQUIRE(ions.isSameMass());
  REQUIRE(electrons.isSameMass());

  // test electrons
  SpeciesSet& tspecies(electrons.getSpeciesSet());
  int massind  = tspecies.addAttribute("mass");
  char order[] = "uuuudddd";
  for (int iat = 0; iat < electrons.getTotalNum(); iat++)
  {
    int species_id           = electrons.GroupID[iat];
    std::string species_name = tspecies.speciesName[species_id];
    REQUIRE(*species_name.c_str() == order[iat]);
    CHECK(tspecies(massind, species_id) == Approx(1.0));
  }

  // test ions
  SpeciesSet& pspecies(ions.getSpeciesSet());
  int pmassind  = pspecies.addAttribute("mass");
  char porder[] = "HHHHHHHH";
  for (int iat = 0; iat < ions.getTotalNum(); iat++)
  {
    int species_id           = ions.GroupID[iat];
    std::string species_name = pspecies.speciesName[species_id];
    REQUIRE(*species_name.c_str() == porder[iat]);
    CHECK(pspecies(pmassind, species_id) == Approx(1836.15));
  }
} // TEST_CASE read_particle_mass_same_xml

} // namespace qmcplusplus