SPOSetScanner Class Reference

a scanner for all the SPO sets. More...

Collaboration diagram for SPOSetScanner:

Public Types
using	PtclPool = std::map< std::string, const std::unique_ptr< ParticleSet > >
using	SPOSetMap = SPOSet::SPOMap
using	RealType = QMCTraits::RealType
using	ValueType = QMCTraits::ValueType
using	ValueVector = OrbitalSetTraits< ValueType >::ValueVector
using	GradVector = OrbitalSetTraits< ValueType >::GradVector
using	HessVector = OrbitalSetTraits< ValueType >::HessVector

Public Member Functions
RealType	myfabs (RealType s)
template<typename T >
std::complex< T >	myfabs (std::complex< T > &s)
template<typename T >
TinyVector< T, OHMMS_DIM >	myfabs (TinyVector< T, OHMMS_DIM > &s)
	SPOSetScanner (const SPOSetMap &sposets_in, ParticleSet &targetPtcl, const PtclPool &psets)
void	put (xmlNodePtr cur)
void	scan_path (xmlNodePtr cur, SPOSet &sposet, std::string prefix)

Public Attributes
const SPOSetMap &	sposets
ParticleSet &	target
const PtclPool &	ptcl_pool_
ParticleSet *	ions

Detailed Description

a scanner for all the SPO sets.

Definition at line 25 of file SPOSetScanner.h.

Member Typedef Documentation

GradVector

using GradVector = OrbitalSetTraits<ValueType>::GradVector

Definition at line 33 of file SPOSetScanner.h.

HessVector

using HessVector = OrbitalSetTraits<ValueType>::HessVector

Definition at line 34 of file SPOSetScanner.h.

PtclPool

using PtclPool = std::map<std::string, const std::unique_ptr<ParticleSet> >

Definition at line 28 of file SPOSetScanner.h.

RealType

using RealType = QMCTraits::RealType

Definition at line 30 of file SPOSetScanner.h.

SPOSetMap

using SPOSetMap = SPOSet::SPOMap

Definition at line 29 of file SPOSetScanner.h.

ValueType

using ValueType = QMCTraits::ValueType

Definition at line 31 of file SPOSetScanner.h.

ValueVector

using ValueVector = OrbitalSetTraits<ValueType>::ValueVector

Definition at line 32 of file SPOSetScanner.h.

Constructor & Destructor Documentation

SPOSetScanner()

SPOSetScanner ( const SPOSetMap &  sposets_in, ParticleSet &  targetPtcl, const PtclPool &  psets  )

inline

Definition at line 54 of file SPOSetScanner.h.

      : sposets(sposets_in), target(targetPtcl), ptcl_pool_(psets), ions(0){};

Member Function Documentation

myfabs() [1/3]

RealType myfabs ( RealType  s )

inline

Definition at line 36 of file SPOSetScanner.h.

References qmcplusplus::Units::time::s.

Referenced by SPOSetScanner::myfabs(), and SPOSetScanner::scan_path().

{ return std::fabs(s); }

myfabs() [2/3]

std::complex<T> myfabs ( std::complex< T > &  s )

inline

Definition at line 38 of file SPOSetScanner.h.

References SPOSetScanner::myfabs(), and qmcplusplus::Units::time::s.

  {
    return std::complex<T>(myfabs(s.real()), myfabs(s.imag()));
  }

myfabs() [3/3]

TinyVector<T, OHMMS_DIM> myfabs ( TinyVector< T, OHMMS_DIM > &  s )

inline

Definition at line 43 of file SPOSetScanner.h.

References SPOSetScanner::myfabs(), and qmcplusplus::Units::time::s.

  {
    return TinyVector<T, OHMMS_DIM>(myfabs(s[0]), myfabs(s[1]), myfabs(s[2]));
  }

put()

void put ( xmlNodePtr  cur )

inline

Definition at line 59 of file SPOSetScanner.h.

References OhmmsAttributeSet::add(), qmcplusplus::app_log(), ParticleSet::get(), getNodeName(), SPOSetScanner::ions, SPOSetScanner::ptcl_pool_, OhmmsAttributeSet::put(), SPOSetScanner::scan_path(), and SPOSetScanner::sposets.

Referenced by SPOSetBuilderFactory::buildSPOSetCollection().

  {
    app_log() << "Entering the SPO set scanner!" << std::endl;
    // check in the source particle set and search for it in the pool.
    std::string sourcePtcl("ion0");
    OhmmsAttributeSet aAttrib;
    aAttrib.add(sourcePtcl, "source");
    aAttrib.put(cur);
    auto pit(ptcl_pool_.find(sourcePtcl));
    if (pit == ptcl_pool_.end())
      app_log() << "Source particle set not found. Can not be used as reference point." << std::endl;
    else
      ions = pit->second.get();

    // scanning the SPO sets
    xmlNodePtr cur_save = cur;
    for (const auto& [name, sposet] : sposets)
    {
      app_log() << "  Processing SPO " << sposet->getName() << std::endl;
      // scanning the paths
      cur = cur_save->children;
      while (cur != NULL)
      {
        std::string trace_name("no name");
        OhmmsAttributeSet aAttrib;
        aAttrib.add(trace_name, "name");
        aAttrib.put(cur);
        std::string cname(getNodeName(cur));
        std::string prefix(sposet->getName() + "_" + cname + "_" + trace_name);
        if (cname == "path")
        {
          app_log() << "    Scanning a " << cname << " called " << trace_name << " and writing to "
                    << prefix + "_v/g/l/report.dat" << std::endl;
          auto spo = sposet->makeClone();
          scan_path(cur, *spo, prefix);
        }
        else
        {
          if (cname != "text" && cname != "comment")
            app_log() << "    Unknown type of scanning " << cname << std::endl;
        }
        cur = cur->next;
      }
    }
    app_log() << "Exiting the SPO set scanner!" << std::endl << std::endl;
  }

scan_path()

void scan_path ( xmlNodePtr  cur, SPOSet &  sposet, std::string  prefix  )

inline

Definition at line 107 of file SPOSetScanner.h.

References OhmmsAttributeSet::add(), SPOSet::evaluateVGL(), qmcplusplus::if(), SPOSetScanner::ions, ParticleSet::makeMove(), SPOSetScanner::myfabs(), OhmmsAttributeSet::put(), ParticleSet::R, SPOSet::size(), SPOSetScanner::target, and ParticleSet::update().

Referenced by SPOSetScanner::put().

  {
    std::string file_name;
    file_name = prefix + "_v.dat";
    std::ofstream output_v(file_name.c_str());
    file_name = prefix + "_g.dat";
    std::ofstream output_g(file_name.c_str());
    file_name = prefix + "_l.dat";
    std::ofstream output_l(file_name.c_str());
    file_name = prefix + "_report.dat";
    std::ofstream output_report(file_name.c_str());

    int nknots(2);
    int from_atom(-1);
    int to_atom(-1);
    TinyVector<double, OHMMS_DIM> from_pos(0.0, 0.0, 0.0);
    TinyVector<double, OHMMS_DIM> to_pos(0.0, 0.0, 0.0);

    OhmmsAttributeSet aAttrib;
    aAttrib.add(nknots, "nknots");
    aAttrib.add(from_atom, "from_atom");
    aAttrib.add(to_atom, "to_atom");
    aAttrib.add(from_pos, "from_pos");
    aAttrib.add(to_pos, "to_pos");
    aAttrib.put(cur);

    // sanity check
    if (nknots < 2)
      nknots = 2;
    // check out the reference atom coordinates
    if (ions)
    {
      if (from_atom >= 0 && from_atom < ions->R.size())
        from_pos = ions->R[from_atom];
      if (to_atom >= 0 && to_atom < ions->R.size())
        to_pos = ions->R[to_atom];
    }

    // prepare a fake particle set
    ValueVector SPO_v, SPO_l, SPO_v_avg, SPO_l_avg;
    GradVector SPO_g, SPO_g_avg;
    int OrbitalSize(sposet.size());
    SPO_v.resize(OrbitalSize);
    SPO_g.resize(OrbitalSize);
    SPO_l.resize(OrbitalSize);
    SPO_v_avg.resize(OrbitalSize);
    SPO_g_avg.resize(OrbitalSize);
    SPO_l_avg.resize(OrbitalSize);
    SPO_v_avg      = 0.0;
    SPO_g_avg      = 0.0;
    SPO_l_avg      = 0.0;
    double Delta   = 1.0 / (nknots - 1);
    int elec_count = target.R.size();
    auto R_saved   = target.R;
    ParticleSet::SingleParticlePos zero_pos(0.0, 0.0, 0.0);
    for (int icount = 0, ind = 0; icount < nknots; icount++, ind++)
    {
      if (ind == elec_count)
        ind = 0;
      target.R[ind][0] = (to_pos[0] - from_pos[0]) * Delta * icount + from_pos[0];
      target.R[ind][1] = (to_pos[1] - from_pos[1]) * Delta * icount + from_pos[1];
      target.R[ind][2] = (to_pos[2] - from_pos[2]) * Delta * icount + from_pos[2];
      target.makeMove(ind, zero_pos);
      sposet.evaluateVGL(target, ind, SPO_v, SPO_g, SPO_l);
      std::ostringstream o;
      o << "x_y_z  " << std::fixed << std::setprecision(7) << target.R[ind][0] << " " << target.R[ind][1] << " "
        << target.R[ind][2];
      output_v << o.str() << " : " << std::scientific << std::setprecision(12);
      output_g << o.str() << " : " << std::scientific << std::setprecision(12);
      output_l << o.str() << " : " << std::scientific << std::setprecision(12);
      for (int iorb = 0; iorb < OrbitalSize; iorb++)
      {
        SPO_v_avg[iorb] += myfabs(SPO_v[iorb]);
        SPO_g_avg[iorb] += myfabs(SPO_g[iorb]);
        SPO_l_avg[iorb] += myfabs(SPO_l[iorb]);
        output_v << SPO_v[iorb] << "  ";
        output_g << SPO_g[iorb][0] << "  " << SPO_g[iorb][1] << "  " << SPO_g[iorb][2] << "  ";
        output_l << SPO_l[iorb] << "  ";
      }
      output_v << std::endl;
      output_g << std::endl;
      output_l << std::endl;
    }
    // restore the whole target.
    target.R = R_saved;
    target.update();
#ifdef QMC_COMPLEX
    output_report << "#   Report: Orb   Value_avg I/R  Gradients_avg  Laplacian_avg" << std::endl;
#else
    output_report << "#   Report: Orb   Value_avg   Gradients_avg   Laplacian_avg" << std::endl;
#endif
    for (int iorb = 0; iorb < OrbitalSize; iorb++)
      output_report << "\t" << iorb << "    " << std::scientific
                    << SPO_v_avg[iorb] * static_cast<RealType>(1.0 / nknots) << "   "
#ifdef QMC_COMPLEX
                    << SPO_v_avg[iorb].imag() / SPO_v_avg[iorb].real() << "   "
#endif
                    << SPO_g_avg[iorb][0] * static_cast<RealType>(1.0 / nknots) << "   "
                    << SPO_g_avg[iorb][1] * static_cast<RealType>(1.0 / nknots) << "   "
                    << SPO_g_avg[iorb][2] * static_cast<RealType>(1.0 / nknots) << "   "
                    << SPO_l_avg[iorb] * static_cast<RealType>(1.0 / nknots) << std::fixed << std::endl;
    output_v.close();
    output_g.close();
    output_l.close();
    output_report.close();
  }

Member Data Documentation

ions

ParticleSet* ions

Definition at line 51 of file SPOSetScanner.h.

Referenced by SPOSetScanner::put(), and SPOSetScanner::scan_path().

ptcl_pool_

const PtclPool& ptcl_pool_

Definition at line 50 of file SPOSetScanner.h.

Referenced by SPOSetScanner::put().

sposets

const SPOSetMap& sposets

Definition at line 48 of file SPOSetScanner.h.

Referenced by SPOSetScanner::put().

target

ParticleSet& target

Definition at line 49 of file SPOSetScanner.h.

Referenced by SPOSetScanner::scan_path().

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The documentation for this class was generated from the following file:

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/SPOSetScanner.h