xref: /dports/science/qmcpack/qmcpack-3.11.0/src/QMCHamiltonians/DensityMatrices1B.cpp

//////////////////////////////////////////////////////////////////////////////////////
// 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: Jaron T. Krogel, krogeljt@ornl.gov, Oak Ridge National Laboratory
//                    Mark A. Berrill, berrillma@ornl.gov, Oak Ridge National Laboratory
//
// File created by: Jaron T. Krogel, krogeljt@ornl.gov, Oak Ridge National Laboratory
//////////////////////////////////////////////////////////////////////////////////////


#include "DensityMatrices1B.h"
#include "OhmmsData/AttributeSet.h"
#include "QMCWaveFunctions/TrialWaveFunction.h"
#include "Numerics/MatrixOperators.h"
#include "Utilities/IteratorUtility.h"
#include "Utilities/string_utils.h"
#include "QMCWaveFunctions/WaveFunctionFactory.h"


namespace qmcplusplus
{
using MatrixOperators::diag_product;
using MatrixOperators::product;
using MatrixOperators::product_AtB;


DensityMatrices1B::DensityMatrices1B(ParticleSet& P,
                                     TrialWaveFunction& psi,
                                     ParticleSet* Pcl,
                                     const WaveFunctionFactory& factory)
    : Lattice(P.Lattice), Psi(psi), Pq(P), Pc(Pcl), wf_factory_(factory)
{
  reset();
}


DensityMatrices1B::DensityMatrices1B(DensityMatrices1B& master, ParticleSet& P, TrialWaveFunction& psi)
    : OperatorBase(master), Lattice(P.Lattice), Psi(psi), Pq(P), Pc(master.Pc), wf_factory_(master.wf_factory_)
{
  reset();
  set_state(master);
  basis_functions.clone_from(master.basis_functions);
  initialize();
  for (int i = 0; i < basis_size; ++i)
    basis_norms[i] = master.basis_norms[i];
}


DensityMatrices1B::~DensityMatrices1B()
{
  if (initialized)
    finalize();
}


OperatorBase* DensityMatrices1B::makeClone(ParticleSet& P, TrialWaveFunction& psi)
{
  return new DensityMatrices1B(*this, P, psi);
}


void DensityMatrices1B::reset()
{
  // uninitialized data
  w_trace        = NULL;
  T_trace        = NULL;
  Vq_trace       = NULL;
  Vc_trace       = NULL;
  Vqq_trace      = NULL;
  Vqc_trace      = NULL;
  Vcc_trace      = NULL;
  basis_size     = -1;
  nindex         = -1;
  eindex         = -1;
  uniform_random = NULL;
  // basic HamiltonianBase info
  UpdateMode.set(COLLECTABLE, 1);
  // default values
  energy_mat             = false;
  integrator             = uniform_grid;
  evaluator              = loop;
  sampling               = volume_based;
  scale                  = 1.0;
  center                 = 0.0;
  points                 = 10;
  samples                = 10;
  warmup                 = 30;
  timestep               = .5;
  use_drift              = false;
  warmed_up              = false;
  metric                 = 1.0;
  write_acceptance_ratio = false;
  write_rstats           = false;
  normalized             = true;
  volume_normed          = true;
  check_overlap          = false;
  check_derivatives      = false;
  // trace data is required
  request.request_scalar("weight");
  request.request_array("Kinetic_complex");
  request.request_array("Vq");
  request.request_array("Vc");
  request.request_array("Vqq");
  request.request_array("Vqc");
  request.request_array("Vcc");
  // has not been initialized
  initialized = false;
}


bool DensityMatrices1B::put(xmlNodePtr cur)
{
  // read in parameters from the input xml
  set_state(cur);

  // resize local data and perform warmup sampling, if necessary
  initialize();

  // write a report to the log
  report();

  if (check_overlap)
    test_overlap();

  return true;
}


void DensityMatrices1B::set_state(xmlNodePtr cur)
{
  bool center_defined = false;
  std::string emstr   = "no";
  std::string igstr   = "uniform_grid";
  std::string evstr   = "loop";
  std::string costr   = "no";
  std::string cdstr   = "no";
  std::string arstr   = "no";
  std::string udstr   = "no";
  std::string wrstr   = "no";
  std::string nmstr   = "yes";
  std::string vnstr   = "yes";
  std::vector<std::string> sposets;

  xmlNodePtr element = cur->xmlChildrenNode;
  while (element != NULL)
  {
    std::string ename((const char*)element->name);
    if (ename == "parameter")
    {
      const XMLAttrString name(element, "name");
      if (name == "basis")
        putContent(sposets, element);
      else if (name == "energy_matrix")
        putContent(emstr, element);
      else if (name == "integrator")
        putContent(igstr, element);
      else if (name == "evaluator")
        putContent(evstr, element);
      else if (name == "scale")
        putContent(scale, element);
      else if (name == "center")
      {
        putContent(center, element);
        center_defined = true;
      }
      else if (name == "points")
        putContent(points, element);
      else if (name == "samples")
        putContent(samples, element);
      else if (name == "warmup")
        putContent(warmup, element);
      else if (name == "timestep")
        putContent(timestep, element);
      else if (name == "use_drift")
        putContent(udstr, element);
      else if (name == "check_overlap")
        putContent(costr, element);
      else if (name == "check_derivatives")
        putContent(cdstr, element);
      else if (name == "acceptance_ratio")
        putContent(arstr, element);
      else if (name == "rstats")
        putContent(wrstr, element);
      else if (name == "normalized")
        putContent(nmstr, element);
      else if (name == "volume_normed")
        putContent(vnstr, element);
    }
    element = element->next;
  }

  if (scale > 1.0 + 1e-10)
  {
    APP_ABORT("DensityMatrices1B::put  scale must be less than one");
  }
  else if (scale < 0.0 - 1e-10)
    APP_ABORT("DensityMatrices1B::put  scale must be greater than zero");

  // get volume and cell information
  Lattice.reset();
  if (!center_defined)
    center = Lattice.Center;
  volume   = Lattice.Volume * std::exp(DIM * std::log(scale));
  periodic = Lattice.SuperCellEnum != SUPERCELL_OPEN;
  rcorner  = center - scale * Lattice.Center;

  energy_mat = emstr == "yes";
  if (igstr == "uniform_grid")
  {
    integrator  = uniform_grid;
    sampling    = volume_based;
    samples     = pow(points, DIM);
    metric      = volume / samples;
    ind_dims[0] = pow(points, DIM - 1);
    for (int d = 1; d < DIM; ++d)
      ind_dims[d] = ind_dims[d - 1] / points;
  }
  else if (igstr == "uniform")
  {
    integrator = uniform;
    sampling   = volume_based;
    metric     = volume / samples;
  }
  else if (igstr == "density")
  {
    integrator = density;
    sampling   = metropolis;
    metric     = 1.0 / samples;
  }
  else
    APP_ABORT("DensityMatrices1B::set_state  invalid integrator\n  valid options are: uniform_grid, uniform, density");

  if (evstr == "loop")
    evaluator = loop;
  else if (evstr == "matrix")
    evaluator = matrix;
  else
    APP_ABORT("DensityMatrices1B::set_state  invalid evaluator\n  valid options are: loop, matrix");

  normalized             = nmstr == "yes";
  volume_normed          = vnstr == "yes";
  use_drift              = udstr == "yes";
  check_overlap          = costr == "yes";
  check_derivatives      = cdstr == "yes";
  write_rstats           = wrstr == "yes";
  write_acceptance_ratio = arstr == "yes";


  // get the sposets that form the basis
  if (sposets.size() == 0)
    APP_ABORT("DensityMatrices1B::put  basis must have at least one sposet");

  for (int i = 0; i < sposets.size(); ++i)
  {
    basis_functions.add(wf_factory_.getSPOSet(sposets[i]));
  }
  basis_size = basis_functions.size();

  if (basis_size < 1)
    APP_ABORT("DensityMatrices1B::put  basis_size must be greater than one");
}


void DensityMatrices1B::set_state(DensityMatrices1B& master)
{
  basis_size    = master.basis_size;
  energy_mat    = master.energy_mat;
  integrator    = master.integrator;
  evaluator     = master.evaluator;
  sampling      = master.sampling;
  scale         = master.scale;
  points        = master.points;
  samples       = master.samples;
  warmup        = master.warmup;
  timestep      = master.timestep;
  use_drift     = master.use_drift;
  volume        = master.volume;
  periodic      = master.periodic;
  metric        = master.metric;
  rcorner       = master.rcorner;
  normalized    = master.normalized;
  volume_normed = master.volume_normed;
  for (int d = 0; d < DIM; ++d)
    ind_dims[d] = master.ind_dims[d];
}


void DensityMatrices1B::initialize()
{
  // get particle information
  SpeciesSet& species = Pq.getSpeciesSet();
  nparticles          = Pq.getTotalNum();
  nspecies            = species.size();
  int natt            = species.numAttributes();
  int isize           = species.addAttribute("membersize");
  if (isize == natt)
    APP_ABORT("DensityMatrices1B::set_state  Species set does not have the required attribute 'membersize'");
  for (int s = 0; s < nspecies; ++s)
    species_size.push_back(species(isize, s));
  for (int s = 0; s < nspecies; ++s)
    species_name.push_back(species.speciesName[s]);

  // allocate space
  basis_values.resize(basis_size);
  integrated_values.resize(basis_size);
  basis_norms.resize(basis_size);
  RealType bn_standard = 1.0;
  if (volume_normed)
    bn_standard = 1.0 / std::sqrt(volume);
  for (int i = 0; i < basis_size; ++i)
    basis_norms[i] = bn_standard;

  rsamples.resize(samples);
  sample_weights.resize(samples);
  psi_ratios.resize(nparticles);

  if (evaluator == matrix)
  {
    Phi_MB.resize(samples, basis_size);
    for (int s = 0; s < nspecies; ++s)
    {
      int specs_size = species_size[s];
      Phi_NB.push_back(new Matrix_t(specs_size, basis_size));
      Psi_NM.push_back(new Matrix_t(specs_size, samples));
      Phi_Psi_NB.push_back(new Matrix_t(specs_size, basis_size));
      N_BB.push_back(new Matrix_t(basis_size, basis_size));
      if (energy_mat)
      {
        E_N.push_back(new Vector_t(specs_size));
        E_BB.push_back(new Matrix_t(basis_size, basis_size));
      }
    }

#ifdef DMCHECK
    Phi_MBtmp.resize(samples, basis_size);
    for (int s = 0; s < nspecies; ++s)
    {
      int specs_size = species_size[s];
      Phi_NBtmp.push_back(new Matrix_t(specs_size, basis_size));
      Psi_NMtmp.push_back(new Matrix_t(specs_size, samples));
      Phi_Psi_NBtmp.push_back(new Matrix_t(specs_size, basis_size));
      N_BBtmp.push_back(new Matrix_t(basis_size, basis_size));
      if (energy_mat)
      {
        E_Ntmp.push_back(new Vector_t(specs_size));
        E_BBtmp.push_back(new Matrix_t(basis_size, basis_size));
      }
    }
#endif
  }

  if (sampling == metropolis)
  {
    basis_gradients.resize(basis_size);
    basis_laplacians.resize(basis_size);
  }

  if (!normalized)
  {
    normalize();
  }

  const TimerNameList_t<DMTimers> DMTimerNames = {{DM_eval, "DensityMatrices1B::evaluate"},
                                                  {DM_gen_samples, "DensityMatrices1B::generate_samples"},
                                                  {DM_gen_sample_basis, "DensityMatrices1B::generate_sample_basis"},
                                                  {DM_gen_sample_ratios, "DensityMatrices1B::generate_sample_ratios"},
                                                  {DM_gen_particle_basis, "DensityMatrices1B::generate_particle_basis"},
                                                  {DM_matrix_products, "DensityMatrices1B::evaluate_matrix_products"},
                                                  {DM_accumulate, "DensityMatrices1B::evaluate_matrix_accum"}};
  setup_timers(timers, DMTimerNames, timer_level_fine);

  initialized = true;
}


void DensityMatrices1B::finalize()
{
  delete_iter(Phi_NB.begin(), Phi_NB.end());
  delete_iter(Psi_NM.begin(), Psi_NM.end());
  delete_iter(Phi_Psi_NB.begin(), Phi_Psi_NB.end());
  delete_iter(N_BB.begin(), N_BB.end());
  if (energy_mat)
  {
    delete_iter(E_N.begin(), E_N.end());
    delete_iter(E_BB.begin(), E_BB.end());
  }

#ifdef DMCHECK
  delete_iter(Phi_NBtmp.begin(), Phi_NBtmp.end());
  delete_iter(Psi_NMtmp.begin(), Psi_NMtmp.end());
  delete_iter(Phi_Psi_NBtmp.begin(), Phi_Psi_NBtmp.end());
  delete_iter(N_BBtmp.begin(), N_BBtmp.end());
  if (energy_mat)
  {
    delete_iter(E_Ntmp.begin(), E_Ntmp.end());
    delete_iter(E_BBtmp.begin(), E_BBtmp.end());
  }
#endif
}


void DensityMatrices1B::report(const std::string& pad)
{
  std::vector<std::string> integrator_list;
  integrator_list.push_back("uniform_grid");
  integrator_list.push_back("uniform");
  integrator_list.push_back("density");
  integrator_list.push_back("no_integrator");
  std::vector<std::string> evaluator_list;
  evaluator_list.push_back("loop");
  evaluator_list.push_back("matrix");
  evaluator_list.push_back("no_evaluator");
  std::vector<std::string> sampling_list;
  sampling_list.push_back("volume_based");
  sampling_list.push_back("metropolis");
  sampling_list.push_back("no_sampling");

  std::ostream& out = app_log();
  //std::ostream& out = std::cout;

  out << pad << "DensityMatrices1B" << std::endl;

  out << pad << "  integrator    = " << integrator_list[(int)integrator] << std::endl;
  out << pad << "  sampling      = " << sampling_list[(int)sampling] << std::endl;
  out << pad << "  evaluator     = " << evaluator_list[(int)evaluator] << std::endl;
  out << pad << "  periodic      = " << periodic << std::endl;
  if (sampling == volume_based)
  {
    PosType rmax = rcorner + 2 * scale * Lattice.Center;
    out << pad << "  points        = " << points << std::endl;
    out << pad << "  scale         = " << scale << std::endl;
    out << pad << "  center        = " << center << std::endl;
    out << pad << "  rmin          = " << rcorner << std::endl;
    out << pad << "  rmax          = " << rmax << std::endl;
    out << pad << "  volume        = " << volume << std::endl;
  }
  else if (sampling == metropolis)
  {
    out << pad << "  warmup        = " << warmup << std::endl;
    out << pad << "  timestep      = " << timestep << std::endl;
  }
  out << pad << "  metric        = " << metric << std::endl;
  out << pad << "  nparticles    = " << nparticles << std::endl;
  out << pad << "  nspecies      = " << nspecies << std::endl;
  for (int s = 0; s < nspecies; ++s)
    out << pad << "    species " << s << "   = " << species_size[s] << std::endl;
  out << pad << "  basis_size    = " << basis_size << std::endl;
  out << pad << "  samples       = " << samples << std::endl;
  out << pad << "  energy_mat    = " << energy_mat << std::endl;
  out << pad << "  initialized   = " << initialized << std::endl;
  out << pad << "  normalized    = " << normalized << std::endl;
  out << pad << "  volume_normed = " << volume_normed << std::endl;
  out << pad << "  rsamples : " << rsamples.size() << std::endl;
  if (evaluator == matrix)
  {
    out << pad << "  Phi_MB   : " << Phi_MB.rows() << " " << Phi_MB.cols() << std::endl;
    for (int s = 0; s < nspecies; ++s)
    {
      out << pad << "  matrices/vectors for species " << s << std::endl;
      if (energy_mat)
        if (energy_mat)
          out << pad << "    E_N        : " << E_N[s]->size() << std::endl;
      out << pad << "    Phi_NB     : " << Phi_NB[s]->rows() << " " << Phi_NB[s]->cols() << std::endl;
      out << pad << "    Psi_NM     : " << Psi_NM[s]->rows() << " " << Psi_NM[s]->cols() << std::endl;
      out << pad << "    Phi_Psi_NB : " << Phi_Psi_NB[s]->rows() << " " << Phi_Psi_NB[s]->cols() << std::endl;
      out << pad << "    N_BB       : " << N_BB[s]->rows() << " " << N_BB[s]->cols() << std::endl;
      if (energy_mat)
        if (energy_mat)
          out << pad << "    E_BB       : " << E_BB[s]->rows() << " " << E_BB[s]->cols() << std::endl;
    }
  }
  out << pad << "  basis_norms" << std::endl;
  for (int i = 0; i < basis_size; ++i)
    out << pad << "    " << i << "  " << basis_norms[i] << std::endl;
  out << pad << "end DensityMatrices1B" << std::endl;
}


void DensityMatrices1B::get_required_traces(TraceManager& tm)
{
  w_trace = tm.get_real_trace("weight");
  if (energy_mat)
  {
    T_trace   = tm.get_complex_trace(Pq, "Kinetic_complex");
    Vq_trace  = tm.get_real_combined_trace(Pq, "Vq");
    Vqq_trace = tm.get_real_combined_trace(Pq, "Vqq");
    Vqc_trace = tm.get_real_combined_trace(Pq, "Vqc");
    if (Pc)
    {
      Vc_trace  = tm.get_real_combined_trace(*Pc, "Vc");
      Vcc_trace = tm.get_real_combined_trace(*Pc, "Vcc");
    }

    E_samp.resize(nparticles);
  }
  have_required_traces = true;
}


void DensityMatrices1B::setRandomGenerator(RandomGenerator_t* rng) { uniform_random = rng; }


void DensityMatrices1B::addObservables(PropertySetType& plist, BufferType& collectables)
{
#if defined(QMC_COMPLEX)
  int nentries = 2 * basis_size * basis_size * nspecies;
#else
  int nentries = basis_size * basis_size * nspecies;
#endif
  myIndex = collectables.current();
  nindex  = myIndex;
  std::vector<RealType> ntmp(nentries);
  collectables.add(ntmp.begin(), ntmp.end());
  if (energy_mat)
  {
    eindex = nindex + nentries;
    std::vector<RealType> etmp(nentries);
    collectables.add(etmp.begin(), etmp.end());
  }
}


void DensityMatrices1B::registerCollectables(std::vector<observable_helper*>& h5desc, hid_t gid) const
{
#if defined(QMC_COMPLEX)
  std::vector<int> ng(3);
  ng[0]        = basis_size;
  ng[1]        = basis_size;
  ng[2]        = 2;
  int nentries = ng[0] * ng[1] * ng[2];
#else
  std::vector<int> ng(2);
  ng[0]        = basis_size;
  ng[1]        = basis_size;
  int nentries = ng[0] * ng[1];
#endif

  std::string dname = myName;
  hid_t dgid        = H5Gcreate(gid, dname.c_str(), 0);

  std::string nname = "number_matrix";
  hid_t ngid        = H5Gcreate(dgid, nname.c_str(), 0);
  for (int s = 0; s < nspecies; ++s)
  {
    observable_helper* oh;
    oh = new observable_helper(species_name[s]);
    oh->set_dimensions(ng, nindex + s * nentries);
    oh->open(ngid);
    h5desc.push_back(oh);
  }

  if (energy_mat)
  {
    std::string ename = "energy_matrix";
    hid_t egid        = H5Gcreate(dgid, ename.c_str(), 0);
    for (int s = 0; s < nspecies; ++s)
    {
      observable_helper* oh;
      oh = new observable_helper(species_name[s]);
      oh->set_dimensions(ng, eindex + s * nentries);
      oh->open(egid);
      h5desc.push_back(oh);
    }
  }
}


void DensityMatrices1B::warmup_sampling()
{
  if (sampling == metropolis)
  {
    if (!warmed_up)
    {
      diffusion(std::sqrt(timestep), rpcur);
      rpcur += center;
      if (integrator == density)
        density_drift(rpcur, rhocur, dpcur);
      else
        APP_ABORT("DensityMatrices1B::warmup_sampling  invalid integrator");
    }
    generate_samples(1.0, warmup);
    warmed_up = true;
  }
}


DensityMatrices1B::Return_t DensityMatrices1B::evaluate(ParticleSet& P)
{
  ScopedTimer t(timers[DM_eval]);
  if (have_required_traces || !energy_mat)
  {
    if (check_derivatives)
      test_derivatives();
    if (evaluator == loop)
      evaluate_loop(P);
    else if (evaluator == matrix)
      evaluate_matrix(P);
    else
      APP_ABORT("DensityMatrices1B::evaluate  invalid evaluator");
  }
  return 0.0;
}


DensityMatrices1B::Return_t DensityMatrices1B::evaluate_matrix(ParticleSet& P)
{
  //perform warmup sampling the first time
  if (!warmed_up)
    warmup_sampling();
  // get weight and single particle energy trace data
  RealType weight;
  if (energy_mat)
    weight = w_trace->sample[0] * metric;
  else
    weight = tWalker->Weight * metric;

  if (energy_mat)
    get_energies(E_N); // energies        : particles x 1
  // compute sample positions (monte carlo or deterministic)
  generate_samples(weight);
  // compute basis and wavefunction ratio values in matrix form
  generate_sample_basis(Phi_MB);      // basis           : samples   x basis_size
  generate_sample_ratios(Psi_NM);     // conj(Psi ratio) : particles x samples
  generate_particle_basis(P, Phi_NB); // conj(basis)     : particles x basis_size
  // perform integration via matrix products
  {
    ScopedTimer local_timer(timers[DM_matrix_products]);
    for (int s = 0; s < nspecies; ++s)
    {
      Matrix_t& Psi_nm     = *Psi_NM[s];
      Matrix_t& Phi_Psi_nb = *Phi_Psi_NB[s];
      Matrix_t& Phi_nb     = *Phi_NB[s];
      diag_product(Psi_nm, sample_weights, Psi_nm);
      product(Psi_nm, Phi_MB, Phi_Psi_nb);       // ratio*basis : particles x basis_size
      product_AtB(Phi_nb, Phi_Psi_nb, *N_BB[s]); // conj(basis)^T*ratio*basis : basis_size^2
      if (energy_mat)
      {
        Vector_t& E = *E_N[s];
        diag_product(E, Phi_nb, Phi_nb);           // diag(energies)*qmcplusplus::conj(basis)
        product_AtB(Phi_nb, Phi_Psi_nb, *E_BB[s]); // (energies*conj(basis))^T*ratio*basis
      }
    }
  }
  // accumulate data into collectables
  {
    ScopedTimer local_timer(timers[DM_accumulate]);
    const int basis_size2 = basis_size * basis_size;
    int ij                = nindex;
    for (int s = 0; s < nspecies; ++s)
    {
      //int ij=nindex; // for testing
      const Matrix_t& NDM = *N_BB[s];
      for (int n = 0; n < basis_size2; ++n)
      {
        Value_t val = NDM(n);
        P.Collectables[ij] += real(val);
        ij++;
#if defined(QMC_COMPLEX)
        P.Collectables[ij] += imag(val);
        ij++;
#endif
      }
    }
    if (energy_mat)
    {
      int ij = eindex;
      for (int s = 0; s < nspecies; ++s)
      {
        //int ij=eindex; // for testing
        const Matrix_t& EDM = *E_BB[s];
        for (int n = 0; n < basis_size2; ++n)
        {
          Value_t val = EDM(n);
          P.Collectables[ij] += real(val);
          ij++;
#if defined(QMC_COMPLEX)
          P.Collectables[ij] += imag(val);
          ij++;
#endif
        }
      }
    }
  }


  // jtk come back to this
  //   why are matrices so similar across species?
  //   O atom, einspline, points=20, blocks=1, steps=1
  //
  //app_log()<<" ntraces = ";
  //for(int s=0;s<nspecies;++s)
  //{
  //  const Matrix_t& NDM = *N_BB[s];
  //  Value_t ntrace = 0.0;
  //  for(int i=0;i<basis_size;++i)
  //    ntrace+=NDM(i,i);
  //  app_log()<<ntrace<<"  ";
  //}
  //app_log()<< std::endl;
  //
  //app_log()<<"nmatrices"<< std::endl;
  //for(int s=0;s<nspecies;++s)
  //{
  //  app_log()<<" species "<<s<< std::endl;
  //  const Matrix_t& NDM = *N_BB[s];
  //  for(int i=0;i<basis_size;++i)
  //  {
  //    for(int j=0;j<basis_size;++j)
  //      app_log()<<"  "<<real(NDM(i,j));
  //    app_log()<< std::endl;
  //  }
  //}
  //
  //app_log()<<"positions"<< std::endl;
  //int p=0;
  //for(int s=0;s<nspecies;++s)
  //{
  //  app_log()<<" species "<<s<< std::endl;
  //  for(int ps=0;ps<species_size[s];++ps,++p)
  //    app_log()<<"  "<<p<<"  "<<P.R[p]-P.Lattice.Center<< std::endl;
  //}
  //
  ////app_log()<<"basis_values"<< std::endl;
  ////int p=0;
  ////for(int s=0;s<nspecies;++s)
  ////{
  ////  app_log()<<" species "<<s<< std::endl;
  ////  for(int ps=0;ps<species_size[s];++ps,++p)
  ////    app_log()<<"  "<<p<<"  "<<P.R[p]<< std::endl;
  ////}


#ifdef DMCHECK
  report();
  app_log() << "DM Check" << std::endl;
  evaluate_check(P);
  compare("  Phi_MB", Phi_MB, Phi_MBtmp);
  for (int s = 0; s < nspecies; ++s)
  {
    app_log() << "  species " << s << std::endl;
    compare("    E_N       ", *E_N[s], *E_Ntmp[s]);
    compare("    Phi_NB    ", *Phi_NB[s], *Phi_NBtmp[s]);
    compare("    Psi_NM    ", *Psi_NM[s], *Psi_NMtmp[s]);
    compare("    Phi_Psi_NB", *Phi_Psi_NB[s], *Phi_Psi_NBtmp[s], true);
    compare("    N_BB      ", *N_BB[s], *N_BBtmp[s], true);
    if (energy_mat)
      compare("    E_BB      ", *E_BB[s], *E_BBtmp[s], true);
  }
  app_log() << "end DM Check" << std::endl;
  APP_ABORT("DM Check");
#endif


  return 0.0;
}


DensityMatrices1B::Return_t DensityMatrices1B::evaluate_check(ParticleSet& P)
{
#ifdef DMCHECK
  APP_ABORT("DensityMatrices1B::evaluate_check  use of E_trace in this function needs to be replaces with "
            "get_energies() and E_samp");
  int n = 0;
  for (int s = 0; s < nspecies; ++s)
  {
    Matrix_t& Phi_mb     = Phi_MBtmp;
    Matrix_t& Psi_nm     = *Psi_NMtmp[s];
    Matrix_t& Phi_Psi_nb = *Phi_Psi_NBtmp[s];
    Matrix_t& Phi_nb     = *Phi_NBtmp[s];
    Vector_t& E_n        = *E_Ntmp[s];
    Matrix_t& N_bb       = *N_BBtmp[s];
    Matrix_t& E_bb       = *E_BBtmp[s];

    for (int ij = 0; ij < basis_size * basis_size; ++ij)
      N_bb(ij) = 0.0;
    for (int ij = 0; ij < basis_size * basis_size; ++ij)
      E_bb(ij) = 0.0;

    for (int ns = 0; ns < species_size[s]; ++ns, ++n)
    {
      std::fill(integrated_values.begin(), integrated_values.end(), 0.0);
      for (int m = 0; m < samples; ++m)
      {
        PosType& rsamp = rsamples[m];
        update_basis(rsamp);
        PosType dr = rsamp - P.R[n];
        P.makeMove(n, dr);
        Value_t ratio = sample_weights[m] * qmcplusplus::conj(Psi.calcRatio(P, n));
        P.rejectMove(n);
        for (int i = 0; i < basis_size; ++i)
        {
          integrated_values[i] += ratio * basis_values[i];
          Phi_mb(m, i) = basis_values[i];
        }
        Psi_nm(ns, m) = ratio;
      }
      update_basis(P.R[n]);
      for (int i = 0; i < basis_size; ++i)
        Phi_Psi_nb(ns, i) = integrated_values[i];
      for (int i = 0; i < basis_size; ++i)
        Phi_nb(ns, i) = qmcplusplus::conj(basis_values[i]);
      for (int i = 0; i < basis_size; ++i)
      {
        Value_t phi_i = qmcplusplus::conj(basis_values[i]);
        for (int j = 0; j < basis_size; ++j)
        {
          Value_t val = phi_i * integrated_values[j];
          N_bb(i, j) += val;
        }
      }
      if (energy_mat)
      {
        RealType e_n = E_trace->sample[n]; //replace this with traces access later
        E_n[ns]      = e_n;
        for (int i = 0; i < basis_size; ++i)
        {
          Value_t ephi_i = e_n * qmcplusplus::conj(basis_values[i]);
          Phi_nb(ns, i)  = ephi_i;
          for (int j = 0; j < basis_size; ++j)
          {
            Value_t val = ephi_i * integrated_values[j];
            E_bb(i, j) += val;
          }
        }
      }
    }
  }
#endif
  return 0.0;
}


DensityMatrices1B::Return_t DensityMatrices1B::evaluate_loop(ParticleSet& P)
{
  const int basis_size2 = basis_size * basis_size;
  if (!warmed_up)
    warmup_sampling();
  RealType weight;
  if (energy_mat)
    weight = w_trace->sample[0] * metric;
  else
    weight = tWalker->Weight * metric;
  int nparticles = P.getTotalNum();
  generate_samples(weight);
  int n = 0;
  for (int s = 0; s < nspecies; ++s)
  {
    for (int ns = 0; ns < species_size[s]; ++ns, ++n)
    {
      integrate(P, n);
      update_basis(P.R[n]);
      int ij = nindex + s * basis_size2;
      for (int i = 0; i < basis_size; ++i)
      {
        Value_t phi_i = qmcplusplus::conj(basis_values[i]);
        for (int j = 0; j < basis_size; ++j)
        {
          Value_t val = phi_i * integrated_values[j];
          P.Collectables[ij] += real(val);
          ij++;
#if defined(QMC_COMPLEX)
          P.Collectables[ij] += imag(val);
          ij++;
#endif
        }
      }
      if (energy_mat)
      {
        RealType e_n = E_trace->sample[n]; //replace this with traces access later
        int ij       = eindex + s * basis_size2;
        for (int i = 0; i < basis_size; ++i)
        {
          Value_t ephi_i = e_n * qmcplusplus::conj(basis_values[i]);
          for (int j = 0; j < basis_size; ++j)
          {
            Value_t val = ephi_i * integrated_values[j];
            P.Collectables[ij] += real(val);
            ij++;
#if defined(QMC_COMPLEX)
            P.Collectables[ij] += imag(val);
            ij++;
#endif
          }
        }
      }
    }
  }
  return 0.0;
}


inline void DensityMatrices1B::generate_samples(RealType weight, int steps)
{
  ScopedTimer t(timers[DM_gen_samples]);
  RandomGenerator_t& rng = *uniform_random;
  bool save              = false;
  if (steps == 0)
  {
    save  = true;
    steps = samples;
  }
  if (integrator == uniform_grid)
    generate_uniform_grid(rng);
  else if (integrator == uniform)
    generate_uniform_samples(rng);
  else if (integrator == density)
    generate_density_samples(save, steps, rng);

  if (save)
  {
    if (sampling == metropolis)
    {
      sample_weights *= weight;
    }
    else
    {
      std::fill(sample_weights.begin(), sample_weights.end(), weight);
    }
  }


  // temporary check
  if (write_rstats && omp_get_thread_num() == 0)
  {
    PosType rmin  = std::numeric_limits<RealType>::max();
    PosType rmax  = -std::numeric_limits<RealType>::max();
    PosType rmean = 0.0;
    PosType rstd  = 0.0;
    for (int s = 0; s < rsamples.size(); ++s)
      for (int d = 0; d < DIM; ++d)
      {
        RealType rd = rsamples[s][d];
        rmin[d]     = std::min(rmin[d], rd);
        rmax[d]     = std::max(rmax[d], rd);
        rmean[d] += rd;
        rstd[d] += rd * rd;
      }
    rmean /= rsamples.size();
    rstd /= rsamples.size();
    for (int d = 0; d < DIM; ++d)
      rstd[d] = std::sqrt(rstd[d] - rmean[d] * rmean[d]);
    app_log() << "\nrsamples properties:" << std::endl;
    app_log() << "  rmin  = " << rmin << std::endl;
    app_log() << "  rmax  = " << rmax << std::endl;
    app_log() << "  rmean = " << rmean << std::endl;
    app_log() << "  rstd  = " << rstd << std::endl;
  }
}


inline void DensityMatrices1B::generate_uniform_grid(RandomGenerator_t& rng)
{
  PosType rp;
  PosType ushift = 0.0;
  RealType du    = scale / points;
  for (int d = 0; d < DIM; ++d)
    ushift[d] += rng() * du;
  for (int s = 0; s < samples; ++s)
  {
    int nrem = s;
    for (int d = 0; d < DIM - 1; ++d)
    {
      int ind = nrem / ind_dims[d];
      rp[d]   = ind * du + ushift[d];
      nrem -= ind * ind_dims[d];
    }
    rp[DIM - 1] = nrem * du + ushift[DIM - 1];
    rsamples[s] = Lattice.toCart(rp) + rcorner;
  }
}


inline void DensityMatrices1B::generate_uniform_samples(RandomGenerator_t& rng)
{
  PosType rp;
  for (int s = 0; s < samples; ++s)
  {
    for (int d = 0; d < DIM; ++d)
      rp[d] = scale * rng();
    rsamples[s] = Lattice.toCart(rp) + rcorner;
  }
}


inline void DensityMatrices1B::generate_density_samples(bool save, int steps, RandomGenerator_t& rng)
{
  RealType sqt = std::sqrt(timestep);
  RealType ot  = 1.0 / timestep;
  PosType r    = rpcur;  //current position
  PosType d    = dpcur;  //current drift
  RealType rho = rhocur; //current density
  for (int s = 0; s < steps; ++s)
  {
    nmoves++;
    PosType n, rp, dp, ds;      //diffusion, trial pos/drift, drift sum
    RealType rhop, ratio, Pacc; //trial density, dens ratio, acc prob
    diffusion(sqt, n);          //get diffusion
    if (use_drift)
    {
      rp = r + n + d;                                                  //update trial position
      density_drift(rp, rhop, dp);                                     //get trial drift and density
      ratio = rhop / rho;                                              //density ratio
      ds    = dp + d;                                                  //drift sum
      Pacc  = ratio * std::exp(-ot * (dot(n, ds) + .5 * dot(ds, ds))); //acceptance probability
    }
    else
    {
      rp = r + n;             //update trial position
      density_only(rp, rhop); //get trial density
      ratio = rhop / rho;     //density ratio
      Pacc  = ratio;          //acceptance probability
    }
    if (rng() < Pacc)
    { //accept move
      r   = rp;
      d   = dp;
      rho = rhop;
      naccepted++;
    }
    if (save)
    {
      rsamples[s]       = r;
      sample_weights[s] = 1.0 / rho;
    }
  }
  acceptance_ratio = RealType(naccepted) / nmoves;

  if (write_acceptance_ratio && omp_get_thread_num() == 0)
    app_log() << "dm1b  acceptance_ratio = " << acceptance_ratio << std::endl;

  rpcur  = r;
  dpcur  = d;
  rhocur = rho;
}


inline void DensityMatrices1B::diffusion(RealType sqt, PosType& diff)
{
  assignGaussRand(&diff[0], DIM, *uniform_random);
  diff *= sqt;
}


inline void DensityMatrices1B::density_only(const PosType& r, RealType& dens)
{
  update_basis(r);
  dens = 0.0;
  for (int i = 0; i < basis_size; ++i)
  {
    Value_t b = basis_values[i];
    dens += std::abs(qmcplusplus::conj(b) * b);
  }
  dens /= basis_size;
}


inline void DensityMatrices1B::density_drift(const PosType& r, RealType& dens, PosType& drift)
{
  update_basis_d012(r);
  dens  = 0.0;
  drift = 0.0;
  for (int i = 0; i < basis_size; ++i)
  {
    const Grad_t& bg = basis_gradients[i];
    Value_t b        = basis_values[i];
    Value_t bc       = qmcplusplus::conj(b);
    dens += std::abs(bc * b);
    for (int d = 0; d < DIM; ++d)
      drift[d] += std::real(bc * bg[d]);
  }
  drift *= timestep / dens;
  dens /= basis_size;
}


typedef DensityMatrices1B::RealType RealType;
typedef DensityMatrices1B::Value_t Value_t;


inline RealType accum_constant(CombinedTraceSample<TraceReal>* etrace, RealType weight = 1.0)
{
  RealType E = 0.0;
  if (etrace)
  {
    etrace->combine();
    for (int p = 0; p < etrace->sample.size(); ++p)
      E += etrace->sample[p];
  }
  return weight * E;
}

template<typename T>
inline void accum_sample(std::vector<Value_t>& E_samp, CombinedTraceSample<T>* etrace, RealType weight = 1.0)
{
  if (etrace)
  {
    etrace->combine();
    for (int p = 0; p < etrace->sample.size(); ++p)
      E_samp[p] += weight * etrace->sample[p];
  }
}

template<typename T>
inline void accum_sample(std::vector<Value_t>& E_samp, TraceSample<T>* etrace, RealType weight = 1.0)
{
#ifdef QMC_COMPLEX
  if (etrace)
    for (int p = 0; p < etrace->sample.size(); ++p)
      E_samp[p] += weight * etrace->sample[p];
#else
  if (etrace)
    for (int p = 0; p < etrace->sample.size(); ++p)
      E_samp[p] += weight * real(etrace->sample[p]);
#endif
}


void DensityMatrices1B::get_energies(std::vector<Vector_t*>& E_n)
{
  Value_t Vc = 0;
  Vc += accum_constant(Vc_trace);
  Vc += accum_constant(Vcc_trace);
  Vc /= nparticles;
  std::fill(E_samp.begin(), E_samp.end(), Vc);
  accum_sample(E_samp, T_trace);
  accum_sample(E_samp, Vq_trace);
  accum_sample(E_samp, Vqq_trace);
  accum_sample(E_samp, Vqc_trace, 2.0);

  int p = 0;
  for (int s = 0; s < nspecies; ++s)
  {
    Vector_t& E = *E_n[s];
    for (int ps = 0; ps < E.size(); ++ps, ++p)
      E[ps] = E_samp[p];
  }

  //E_trace->combine();
  //RealType E = 0.0;
  //for(int p=0;p<nparticles;++p)
  //  E += E_samp[p];
  //app_log()<<"  E = "<<E<<"  "<<E_trace->sample[0]<< std::endl;
  //APP_ABORT("dm1b::get_energies  check sp traces");
}


void DensityMatrices1B::generate_sample_basis(Matrix_t& Phi_mb)
{
  ScopedTimer t(timers[DM_gen_sample_basis]);
  int mb = 0;
  for (int m = 0; m < samples; ++m)
  {
    update_basis(rsamples[m]);
    for (int b = 0; b < basis_size; ++b, ++mb)
      Phi_mb(mb) = basis_values[b];
  }
}


void DensityMatrices1B::generate_sample_ratios(std::vector<Matrix_t*> Psi_nm)
{
  ScopedTimer t(timers[DM_gen_sample_ratios]);
  for (int m = 0; m < samples; ++m)
  {
    // get N ratios for the current sample point
    Pq.makeVirtualMoves(rsamples[m]);
    Psi.evaluateRatiosAlltoOne(Pq, psi_ratios);

    // collect ratios into per-species matrices
    int p = 0;
    for (int s = 0; s < nspecies; ++s)
    {
      Matrix_t& P_nm = *Psi_nm[s];
      for (int n = 0; n < species_size[s]; ++n, ++p)
      {
        P_nm(n, m) = qmcplusplus::conj(psi_ratios[p]);
      }
    }
  }
}


void DensityMatrices1B::generate_particle_basis(ParticleSet& P, std::vector<Matrix_t*>& Phi_nb)
{
  ScopedTimer t(timers[DM_gen_particle_basis]);
  int p = 0;
  for (int s = 0; s < nspecies; ++s)
  {
    int nb         = 0;
    Matrix_t& P_nb = *Phi_nb[s];
    for (int n = 0; n < species_size[s]; ++n, ++p)
    {
      update_basis(P.R[p]);
      for (int b = 0; b < basis_size; ++b, ++nb)
        P_nb(nb) = qmcplusplus::conj(basis_values[b]);
    }
  }
}


inline void DensityMatrices1B::integrate(ParticleSet& P, int n)
{
  std::fill(integrated_values.begin(), integrated_values.end(), 0.0);
  for (int s = 0; s < samples; ++s)
  {
    PosType& rsamp = rsamples[s];
    update_basis(rsamp);
    P.makeMove(n, rsamp - P.R[n]);
    Value_t ratio = sample_weights[s] * qmcplusplus::conj(Psi.calcRatio(P, n));
    P.rejectMove(n);
    for (int i = 0; i < basis_size; ++i)
      integrated_values[i] += ratio * basis_values[i];
  }
}


inline void DensityMatrices1B::update_basis(const PosType& r)
{
  Pq.makeMove(0, r - Pq.R[0]);
  basis_functions.evaluateValue(Pq, 0, basis_values);
  Pq.rejectMove(0);
  for (int i = 0; i < basis_size; ++i)
    basis_values[i] *= basis_norms[i];
}


inline void DensityMatrices1B::update_basis_d012(const PosType& r)
{
  Pq.makeMove(0, r - Pq.R[0]);
  basis_functions.evaluateVGL(Pq, 0, basis_values, basis_gradients, basis_laplacians);
  Pq.rejectMove(0);
  for (int i = 0; i < basis_size; ++i)
    basis_values[i] *= basis_norms[i];
  for (int i = 0; i < basis_size; ++i)
    basis_gradients[i] *= basis_norms[i];
  for (int i = 0; i < basis_size; ++i)
    basis_laplacians[i] *= basis_norms[i];
}


inline void DensityMatrices1B::normalize()
{
  int ngrid   = std::max(200, points);
  int ngtot   = pow(ngrid, DIM);
  RealType du = scale / ngrid;
  RealType dV = volume / ngtot;
  PosType rp;
  ValueVector_t bnorms;
  int gdims[DIM];
  gdims[0] = pow(ngrid, DIM - 1);
  for (int d = 1; d < DIM; ++d)
    gdims[d] = gdims[d - 1] / ngrid;
  bnorms.resize(basis_size);
  for (int i = 0; i < basis_size; ++i)
    bnorms[i] = 0.0;
  std::fill(basis_norms.begin(), basis_norms.end(), 1.0);
  for (int p = 0; p < ngtot; ++p)
  {
    int nrem = p;
    for (int d = 0; d < DIM - 1; ++d)
    {
      int ind = nrem / gdims[d];
      rp[d]   = ind * du + du / 2;
      nrem -= ind * gdims[d];
    }
    rp[DIM - 1] = nrem * du + du / 2;
    rp          = Lattice.toCart(rp) + rcorner;
    update_basis(rp);
    for (int i = 0; i < basis_size; ++i)
      bnorms[i] += qmcplusplus::conj(basis_values[i]) * basis_values[i] * dV;
  }
  for (int i = 0; i < basis_size; ++i)
    basis_norms[i] = 1.0 / std::sqrt(real(bnorms[i]));
  normalized = true;
}


inline void DensityMatrices1B::test_overlap()
{
  //int ngrid = std::max(200,points);
  int ngrid = std::max(50, points);
  int ngtot = pow(ngrid, DIM);

  PosType rp;
  RealType du = scale / ngrid;
  RealType dV = volume / ngtot;

  PosType rmin = std::numeric_limits<RealType>::max();
  PosType rmax = -std::numeric_limits<RealType>::max();
  int gdims[DIM];
  gdims[0] = pow(ngrid, DIM - 1);
  for (int d = 1; d < DIM; ++d)
    gdims[d] = gdims[d - 1] / ngrid;

  Array<Value_t, 2> omat;
  omat.resize(basis_size, basis_size);
  for (int i = 0; i < basis_size; ++i)
    for (int j = 0; j < basis_size; ++j)
      omat(i, j) = 0.0;

  for (int p = 0; p < ngtot; ++p)
  {
    int nrem = p;
    for (int d = 0; d < DIM - 1; ++d)
    {
      int ind = nrem / gdims[d];
      rp[d]   = ind * du + du / 2;
      nrem -= ind * gdims[d];
    }
    rp[DIM - 1] = nrem * du + du / 2;
    rp          = Lattice.toCart(rp) + rcorner;
    update_basis(rp);
    for (int i = 0; i < basis_size; ++i)
      for (int j = 0; j < basis_size; ++j)
        omat(i, j) += qmcplusplus::conj(basis_values[i]) * basis_values[j] * dV;
    for (int d = 0; d < DIM; ++d)
    {
      rmin[d] = std::min(rmin[d], rp[d]);
      rmax[d] = std::max(rmax[d], rp[d]);
    }
  }

  app_log() << "DensityMatrices1B::test_overlap  checking overlap matrix" << std::endl;
  app_log() << "  rmin = " << rmin << std::endl;
  app_log() << "  rmax = " << rmax << std::endl;
  app_log() << "  overlap scale " << std::abs(omat(0, 0)) << std::endl;
  app_log() << "  overlap matrix:" << std::endl;
  for (int i = 0; i < basis_size; ++i)
  {
    app_log() << std::endl;
    for (int j = 0; j < basis_size; ++j)
      app_log() << std::abs(omat(i, j)) / std::abs(omat(0, 0)) << " ";
  }
  app_log() << std::endl;
  APP_ABORT("DensityMatrices1B::test_overlap");
}


void DensityMatrices1B::test_derivatives()
{
  app_log() << "DensityMatrices1B::test_derivatives  checking drift" << std::endl;

  PosType r, rtmp;

  RealType delta = 1e-5;

  RealType dens, densp, densm;
  PosType drift, driftn, drifttmp;

  app_log() << "  warming up" << std::endl;
  warmup_sampling();
  app_log() << "  generating samples" << std::endl;
  generate_samples(1.0);

  app_log() << "  testing derivatives at sample points" << std::endl;
  for (int s = 0; s < rsamples.size(); ++s)
  {
    r = rsamples[s];

    density_drift(r, dens, drift);

    for (int d = 0; d < DIM; ++d)
    {
      rtmp = r;

      rtmp[d] = r[d] + delta;
      density_drift(rtmp, densp, drifttmp);

      rtmp[d] = r[d] - delta;
      density_drift(rtmp, densm, drifttmp);

      driftn[d] = (densp - densm) / (2 * delta);
    }
    driftn *= .5 * timestep / dens;

    app_log() << s << std::endl;
    app_log() << "  " << driftn << std::endl;
    app_log() << "  " << drift << std::endl;
  }

  APP_ABORT("DensityMatrices1B::test_derivatives");
}


bool DensityMatrices1B::match(Value_t e1, Value_t e2, RealType tol)
{
  return std::abs(e1 - e2) < tol;
  //return std::abs(2*(e1-e2)/(e1+e2)) < tol;
}


bool DensityMatrices1B::same(Vector_t& v1, Vector_t& v2, RealType tol)
{
  if (v1.size() != v2.size())
    APP_ABORT("DensityMatrices1B::same(vector)  vectors differ in size");
  bool sm = true;
  for (int i = 0; i < v1.size(); ++i)
    sm &= match(v1[i], v2[i]);
  return sm;
}

bool DensityMatrices1B::same(Matrix_t& m1, Matrix_t& m2, RealType tol)
{
  if (m1.rows() != m2.rows() || m1.cols() != m2.cols())
    APP_ABORT("DensityMatrices1B::same(matrix)  matrices differ in size");
  bool sm = true;
  int n   = m1.rows() * m1.cols();
  for (int i = 0; i < n; ++i)
    sm &= match(m1(i), m2(i));
  return sm;
}

void DensityMatrices1B::compare(const std::string& name, Vector_t& v1, Vector_t& v2, bool write, bool diff_only)
{
  bool sm            = same(v1, v2);
  std::string result = "differ";
  if (sm)
    result = "agree";
  app_log() << name << " " << result << std::endl;
  if (write && !sm)
    for (int i = 0; i < v1.size(); ++i)
      app_log() << "      " << i << " " << real(v1[i]) << " " << real(v2[i]) << " " << real(v1[i] / v2[i]) << " "
                << real(v2[i] / v1[i]) << std::endl;
}

void DensityMatrices1B::compare(const std::string& name, Matrix_t& m1, Matrix_t& m2, bool write, bool diff_only)
{
  bool sm            = same(m1, m2);
  std::string result = "differ";
  if (sm)
    result = "agree";
  app_log() << name << " " << result << std::endl;
  if (write && !sm)
    for (int i = 0; i < m1.rows(); ++i)
      for (int j = 0; j < m1.cols(); ++j)
        if (!diff_only || !match(m1(i, j), m2(i, j)))
          app_log() << "      " << i << " " << j << " " << real(m1(i, j)) << " " << real(m2(i, j)) << " "
                    << real(m1(i, j) / m2(i, j)) << std::endl;
}


} // namespace qmcplusplus