Merge pull request #4531 from rcclay/new_mag_density

Magnetization Density Estimator

src/Estimators/CMakeLists.txt

@@ -30,6 +30,7 @@ set(QMCEST_SRC
     MomentumDistribution.cpp
     OneBodyDensityMatricesInput.cpp
     OneBodyDensityMatrices.cpp
+    MagnetizationDensity.cpp
     MagnetizationDensityInput.cpp
     PerParticleHamiltonianLoggerInput.cpp
     PerParticleHamiltonianLogger.cpp)

src/Estimators/EstimatorInputDelegates.h

@@ -19,6 +19,7 @@
 #include "MomentumDistributionInput.h"
 #include "OneBodyDensityMatricesInput.h"
 #include "SpinDensityInput.h"
+#include "MagnetizationDensityInput.h"
 #include "PerParticleHamiltonianLoggerInput.h"
 
 #endif

src/Estimators/EstimatorManagerInput.cpp

@@ -15,6 +15,7 @@
 #include "MomentumDistributionInput.h"
 #include "OneBodyDensityMatricesInput.h"
 #include "SpinDensityInput.h"
+#include "MagnetizationDensityInput.h"
 #include "PerParticleHamiltonianLoggerInput.h"
 #include "ModernStringUtils.hpp"
 
@@ -88,6 +89,8 @@ void EstimatorManagerInput::readXML(xmlNodePtr cur)
         appendEstimatorInput<MomentumDistributionInput>(child);
       else if (atype == "perparticlehamiltonianlogger")
         appendEstimatorInput<PerParticleHamiltonianLoggerInput>(child);
+      else if (atype == "magnetizationdensity")
+        appendEstimatorInput<MagnetizationDensityInput>(child);
       else
         throw UniformCommunicateError(error_tag + "unparsable <estimator> node, name: " + aname + " type: " + atype +
                                       " in Estimators input.");

src/Estimators/EstimatorManagerInput.h

@@ -40,11 +40,13 @@ class EstimatorManagerInputTests;
 class SpinDensityInput;
 class MomentumDistributionInput;
 class OneBodyDensityMatricesInput;
+class MagnetizationDensityInput;
 class PerParticleHamiltonianLoggerInput;
 using EstimatorInput  = std::variant<std::monostate,
                                     MomentumDistributionInput,
                                     SpinDensityInput,
                                     OneBodyDensityMatricesInput,
+                                    MagnetizationDensityInput,
                                     PerParticleHamiltonianLoggerInput>;
 using EstimatorInputs = std::vector<EstimatorInput>;
 

src/Estimators/EstimatorManagerNew.cpp

@@ -18,6 +18,7 @@
 #include "SpinDensityNew.h"
 #include "MomentumDistribution.h"
 #include "OneBodyDensityMatrices.h"
+#include "MagnetizationDensity.h"
 #include "PerParticleHamiltonianLogger.h"
 #include "QMCHamiltonians/QMCHamiltonian.h"
 #include "Message/Communicate.h"
@@ -100,6 +101,7 @@ EstimatorManagerNew::EstimatorManagerNew(Communicate* c,
                                                      pset.getLattice()) ||
           createEstimator<OneBodyDensityMatricesInput>(est_input, pset.getLattice(), pset.getSpeciesSet(),
                                                        twf.getSPOMap(), pset) ||
+          createEstimator<MagnetizationDensityInput>(est_input, pset.getLattice()) ||
           createEstimator<PerParticleHamiltonianLoggerInput>(est_input, my_comm_->rank())))
       throw UniformCommunicateError(std::string(error_tag_) +
                                     "cannot construct an estimator from estimator input object.");
@@ -506,6 +508,12 @@ bool EstimatorManagerNew::put(QMCHamiltonian& H, const ParticleSet& pset, const
                                                                              pset.getSpeciesSet(), twf.getSPOMap(),
                                                                              pset_target));
       }
+      else if (est_type == "MagnetizationDensity")
+      {
+        MagnetizationDensityInput magdensinput(cur);
+        ParticleSet pset_target(pset);
+        operator_ests_.emplace_back(std::make_unique<MagnetizationDensity>(std::move(magdensinput), pset.getLattice()));
+      }
       else
       {
         extra_types.push_back(est_type);

src/Estimators/MagnetizationDensity.cpp

@@ -0,0 +1,264 @@
+//////////////////////////////////////////////////////////////////////////////////////
+// This file is distributed under the University of Illinois/NCSA Open Source License.
+// See LICENSE file in top directory for details.
+//
+// Copyright (c) 2023 QMCPACK developers.
+//
+// File developed by: Raymond Clay, rclay@sandia.gov, Sandia National Laboratories
+//
+// File created by: Raymond Clay, rclay@sandia.gov, Sandia National Laboratories
+//////////////////////////////////////////////////////////////////////////////////////
+#include "Estimators/MagnetizationDensity.h"
+#include "Estimators/MagnetizationDensityInput.h"
+
+namespace qmcplusplus
+{
+MagnetizationDensity::MagnetizationDensity(MagnetizationDensityInput&& minput, const Lattice& lat)
+    : OperatorEstBase(DataLocality::crowd), input_(minput), lattice_(lat)
+{
+  my_name_ = "MagnetizationDensity";
+  //Pull consistent corner, grids, etc., from already inititalized input.
+  //DerivedParameters does the sanity checks and consistent initialization of these variables.
+  MagnetizationDensityInput::DerivedParameters derived = minput.calculateDerivedParameters(lat);
+
+  //If DerivedParameters does its job, these are all correct, so we pull them and keep them in the class.
+  npoints_ = derived.npoints;
+  grid_    = derived.grid;
+  gdims_   = derived.gdims;
+
+  rcorner_ = derived.corner;
+  center_  = rcorner_ + lattice_.Center;
+
+  nsamples_   = input_.get_nsamples();
+  integrator_ = input_.get_integrator();
+
+  //Resize the data arrays.
+  data_.resize(getFullDataSize(), 0);
+}
+
+MagnetizationDensity::MagnetizationDensity(const MagnetizationDensity& magdens, DataLocality dl)
+    : MagnetizationDensity(magdens)
+{
+  my_name_       = "MagnetizationDensity";
+  data_locality_ = dl;
+}
+void MagnetizationDensity::startBlock(int steps){};
+
+size_t MagnetizationDensity::getFullDataSize() { return npoints_ * DIM; }
+
+void MagnetizationDensity::accumulate(const RefVector<MCPWalker>& walkers,
+                                      const RefVector<ParticleSet>& psets,
+                                      const RefVector<TrialWaveFunction>& wfns,
+                                      RandomGenerator& rng)
+{
+  for (int iw = 0; iw < walkers.size(); ++iw)
+  {
+    MCPWalker& walker      = walkers[iw];
+    ParticleSet& pset      = psets[iw];
+    TrialWaveFunction& wfn = wfns[iw];
+
+    QMCT::RealType weight = walker.Weight;
+    std::vector<Value> sxgrid(nsamples_, 0.0);
+    std::vector<Value> sygrid(nsamples_, 0.0);
+    std::vector<Value> szgrid(nsamples_, 0.0);
+
+    //Temporary variables to hold the integrated sx, sy, sz estimates.
+    //These are overwritten as needed in the loop over particles.
+    Value sx(0.0);
+    Value sy(0.0);
+    Value sz(0.0);
+
+    const int np = pset.getTotalNum();
+    assert(weight >= 0);
+
+    walkers_weight_ += weight;
+    for (int p = 0; p < np; ++p)
+    {
+      size_t sxindex = computeBin(pset.R[p], 0);
+      generateSpinIntegrand(pset, wfn, p, sxgrid, sygrid, szgrid);
+      sx = integrateMagnetizationDensity(sxgrid);
+      sy = integrateMagnetizationDensity(sygrid);
+      sz = integrateMagnetizationDensity(szgrid);
+
+      data_[sxindex] += std::real(sx * weight);
+      data_[sxindex + 1] += std::real(sy * weight);
+      data_[sxindex + 2] += std::real(sz * weight);
+    }
+  }
+};
+
+void MagnetizationDensity::collect(const RefVector<OperatorEstBase>& type_erased_operator_estimators)
+{
+  if (data_locality_ == DataLocality::crowd)
+  {
+    OperatorEstBase::collect(type_erased_operator_estimators);
+  }
+  else
+  {
+    throw std::runtime_error("You cannot call collect on MagnetizationDensity with this DataLocality");
+  }
+}
+
+size_t MagnetizationDensity::computeBin(const QMCT::PosType& r, const unsigned int component) const
+{
+  assert(component < QMCT::DIM);
+  QMCT::PosType u = lattice_.toUnit(r - rcorner_);
+  size_t point    = 0; //This establishes the real space grid point.
+  for (int d = 0; d < QMCT::DIM; ++d)
+    point += gdims_[d] * ((int)(grid_[d] * (u[d] - std::floor(u[d])))); //periodic only
+
+  //We now have the real space grid point.  For each grid point, we store sx[point],sy[point],sz[point].
+  //Thus, the actual position in array is DIM*point+component.
+  return DIM * point + component;
+}
+
+std::unique_ptr<OperatorEstBase> MagnetizationDensity::spawnCrowdClone() const
+{
+  std::size_t data_size    = data_.size();
+  auto spawn_data_locality = data_locality_;
+
+  //Everyone else has this attempt to set up a non-implemented memory saving optimization.
+  //We won't rock the boat.
+  if (data_locality_ == DataLocality::rank)
+  {
+    // This is just a stub until a memory saving optimization is deemed necessary
+    spawn_data_locality = DataLocality::queue;
+    data_size           = 0;
+    throw std::runtime_error("There is no memory savings implementation for MagnetizationDensity");
+  }
+
+  UPtr<MagnetizationDensity> spawn(std::make_unique<MagnetizationDensity>(*this, spawn_data_locality));
+  spawn->get_data().resize(data_size);
+  return spawn;
+};
+
+void MagnetizationDensity::generateSpinIntegrand(ParticleSet& pset_target,
+                                                 TrialWaveFunction& psi_target,
+                                                 const int iat,
+                                                 std::vector<Value>& sxgrid,
+                                                 std::vector<Value>& sygrid,
+                                                 std::vector<Value>& szgrid)
+
+{
+  std::vector<Real> sgrid(nsamples_);
+  std::vector<Real> ds(nsamples_, 0.0);
+  std::vector<Value> ratios(nsamples_, 0);
+  generateGrid(sgrid);
+  for (int samp = 0; samp < nsamples_; samp++)
+    ds[samp] = sgrid[samp] - pset_target.spins[iat];
+
+  VirtualParticleSet vp(pset_target, nsamples_);
+  std::vector<Position> dV(nsamples_, 0);
+  vp.makeMovesWithSpin(pset_target, iat, dV, ds);
+  psi_target.evaluateRatios(vp, ratios);
+
+  const std::complex<Real> eye(0, 1.0);
+
+  for (int samp = 0; samp < nsamples_; samp++)
+  {
+    sxgrid[samp] = std::real(Real(2.0) * Real(std::cos(sgrid[samp] + pset_target.spins[iat])) * ratios[samp]);
+    sygrid[samp] = std::real(Real(2.0) * Real(std::sin(sgrid[samp] + pset_target.spins[iat])) * ratios[samp]);
+    szgrid[samp] = std::real(Real(-2.0) * eye * std::sin(ds[samp]) * ratios[samp]);
+  }
+}
+
+void MagnetizationDensity::generateUniformGrid(std::vector<Real>& sgrid, const Real start, const Real stop) const
+{
+  size_t num_gridpoints = sgrid.size();
+  Real delta            = (stop - start) / (num_gridpoints - 1.0);
+  for (int i = 0; i < num_gridpoints; i++)
+    sgrid[i] = start + i * delta;
+}
+
+void MagnetizationDensity::generateGrid(std::vector<Real>& sgrid) const
+{
+  sgrid.resize(nsamples_);
+  Real start = 0.0;
+  Real stop  = 2 * M_PI;
+
+  switch (integrator_)
+  {
+  case Integrator::SIMPSONS:
+    generateUniformGrid(sgrid, start, stop);
+    break;
+  case Integrator::MONTECARLO:
+    throw std::runtime_error("Monte Carlo sampling not implemented yet");
+    break;
+  }
+}
+
+void MagnetizationDensity::registerOperatorEstimator(hdf_archive& file)
+{
+  std::vector<size_t> my_indexes;
+
+  std::vector<int> ng(1, getFullDataSize());
+
+  hdf_path hdf_name{my_name_};
+  h5desc_.emplace_back(hdf_name);
+  auto& oh = h5desc_.back();
+  oh.set_dimensions(ng, 0);
+}
+
+MagnetizationDensity::Value MagnetizationDensity::integrateBySimpsonsRule(const std::vector<Value>& fgrid,
+                                                                          Real gridDx) const
+{
+  Value sint(0.0);
+  int gridsize = fgrid.size();
+  for (int is = 1; is < gridsize - 1; is += 2)
+    sint += Real(4. / 3.) * gridDx * fgrid[is];
+
+  for (int is = 2; is < gridsize - 1; is += 2)
+    sint += Real(2. / 3.) * gridDx * fgrid[is];
+
+  sint += Real(1. / 3.) * gridDx * fgrid[0];
+  sint += Real(1. / 3.) * gridDx * fgrid[gridsize - 1];
+
+  return sint;
+}
+
+MagnetizationDensity::Value MagnetizationDensity::integrateMagnetizationDensity(const std::vector<Value>& fgrid) const
+{
+  Real start  = 0.0;
+  Real stop   = 2 * M_PI;
+  Real deltax = (stop - start) / (nsamples_ - 1.0);
+  Value val   = 0.0;
+  switch (integrator_)
+  {
+  case Integrator::SIMPSONS:
+    //There's a normalizing 2pi factor in this integral.  Take care of it here.
+    val = integrateBySimpsonsRule(fgrid, deltax) / Real(2.0 * M_PI);
+
+    break;
+  case Integrator::MONTECARLO:
+    //Integrand has form that can be monte carlo sampled.  This means the 2*PI
+    //is taken care of if the integrand is uniformly sampled between [0,2PI),
+    //which it is.  The following is just an average.
+    val = std::accumulate(fgrid.begin(), fgrid.end(), Value(0));
+    val /= Real(nsamples_);
+    break;
+  }
+  return val;
+}
+
+template<class RAN_GEN>
+void MagnetizationDensity::generateRandomGrid(std::vector<Real>& sgrid, RAN_GEN& rng, Real start, Real stop) const
+{
+  size_t npoints = sgrid.size();
+  for (int i = 0; i < npoints; i++)
+    sgrid[i] = (stop - start) * rng();
+}
+
+
+template void MagnetizationDensity::generateRandomGrid<RandomGenerator>(std::vector<Real>& sgrid,
+                                                                        RandomGenerator& rng,
+                                                                        Real start,
+                                                                        Real stop) const;
+
+#if defined(USE_FAKE_RNG) || defined(QMC_RNG_BOOST)
+template void MagnetizationDensity::generateRandomGrid<StdRandom<double>>(std::vector<Real>& sgrid,
+                                                                          StdRandom<double>& rng,
+                                                                          Real start,
+                                                                          Real stop) const;
+#endif
+
+} //namespace qmcplusplus