LocalEnergyEstimator.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: Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign
//                    Jeremy McMinnis, jmcminis@gmail.com, University of Illinois at Urbana-Champaign
//                    Mark A. Berrill, berrillma@ornl.gov, Oak Ridge National Laboratory
//
// File created by: Jeongnim Kim, jeongnim.kim@gmail.com, University of Illinois at Urbana-Champaign
//////////////////////////////////////////////////////////////////////////////////////


#include "LocalEnergyEstimator.h"
#include "Utilities/IteratorUtility.h"

namespace qmcplusplus
{
LocalEnergyEstimator::LocalEnergyEstimator(const QMCHamiltonian& h, bool use_hdf5) : UseHDF5(use_hdf5), refH(h)
{
  SizeOfHamiltonians = h.sizeOfObservables();
  FirstHamiltonian   = h.startIndex();
  scalars.resize(SizeOfHamiltonians + LE_MAX);
  scalars_saved.resize(SizeOfHamiltonians + LE_MAX);
}

LocalEnergyEstimator::LocalEnergyEstimator(LocalEnergyInput&& input, const QMCHamiltonian& h)
    : UseHDF5(input.get_use_hdf5()), refH(h), input_(input)
{
  SizeOfHamiltonians = h.sizeOfObservables();
  FirstHamiltonian   = h.startIndex();
  scalars.resize(SizeOfHamiltonians + LE_MAX);
  scalars_saved.resize(SizeOfHamiltonians + LE_MAX);
}

LocalEnergyEstimator* LocalEnergyEstimator::clone() { return new LocalEnergyEstimator(*this); }

void LocalEnergyEstimator::registerObservables(std::vector<ObservableHelper>& h5desc, hdf_archive& file)
{
  if (!UseHDF5)
    return;
  int loc = h5desc.size();
  //add LocalEnergy and LocalPotential
  using namespace std::string_literals;
  h5desc.push_back({{"LocalEnergy"s}});
  h5desc.push_back({{"LocalEnergy_sq"s}});
  h5desc.push_back({{"LocalPotential"s}});
  std::vector<int> onedim(1, 1);
  h5desc[loc++].set_dimensions(onedim, FirstIndex);
  h5desc[loc++].set_dimensions(onedim, FirstIndex + 1);
  h5desc[loc++].set_dimensions(onedim, FirstIndex + 2);
  //hamiltonian adds more
  refH.registerObservables(h5desc, file);
  int correction = FirstIndex + 3;
  for (int i = loc; i < h5desc.size(); ++i)
    h5desc[i].lower_bound += correction;
}

/**  add the local energy, variance and all the Hamiltonian components to the scalar record container
 * @param record storage of scalar records (name,value)
 */
void LocalEnergyEstimator::add2Record(RecordListType& record)
{
  FirstIndex = record.size();
  record.add("LocalEnergy");
  record.add("LocalEnergy_sq");
  record.add("LocalPotential");
  for (int i = 0; i < SizeOfHamiltonians; ++i)
    record.add(refH.getObservableName(i));
  LastIndex = record.size();
  clear();
}

} // namespace qmcplusplus