RMCLocalEnergyEstimator.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: Jeremy McMinnis, jmcminis@gmail.com, University of Illinois at Urbana-Champaign
//                    Raymond Clay III, j.k.rofling@gmail.com, Lawrence Livermore National Laboratory
//                    Mark A. Berrill, berrillma@ornl.gov, Oak Ridge National Laboratory
//
// File created by: Jeremy McMinnis, jmcminis@gmail.com, University of Illinois at Urbana-Champaign
//////////////////////////////////////////////////////////////////////////////////////


#include "RMCLocalEnergyEstimator.h"

namespace qmcplusplus
{
RMCLocalEnergyEstimator::RMCLocalEnergyEstimator(QMCHamiltonian& ham, int nobs) : refH(ham), NObs(nobs)
{
  resizeBasedOnHamiltonian(ham);
}

RMCLocalEnergyEstimator::RMCLocalEnergyEstimator(RMCLocalEnergyInput&& input, const QMCHamiltonian& ham) : refH(ham), NObs(input.get_n_obs()), input_(input)
{
  resizeBasedOnHamiltonian(ham);
}

void RMCLocalEnergyEstimator::resizeBasedOnHamiltonian(const QMCHamiltonian& ham)
{
  SizeOfHamiltonians = ham.sizeOfObservables();
  FirstHamiltonian   = ham.startIndex();
  scalars.resize(2 * SizeOfHamiltonians + RMCSpecificTerms);
  scalars_saved.resize(2 * SizeOfHamiltonians + RMCSpecificTerms);
}

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

/**  add the local energy, variance and all the Hamiltonian components to the scalar record container
 * @param record storage of scalar records (name,value)
 */
void RMCLocalEnergyEstimator::add2Record(RecordListType& record)
{
  FirstIndex = record.size();
  record.add("LocalEnergy");
  record.add("LocalEnergy_sq");
  record.add("LocalEnergy_p");
  record.add("LocalEnergy_sq_p");
  record.add("LocalEnergy_sq_cross");
  record.add("LocalPotential");
  record.add("LocalPotential_pure");

  record.add("OldestBead");
  //for(int j=0; j <= NObs; j++)
  for (int i = 0; i < SizeOfHamiltonians; i++)
  {
    std::ostringstream ss;
    ss << refH.getObservableName(i) << "_m";
    record.add(ss.str());
  }
  for (int i = 0; i < SizeOfHamiltonians; i++)
  {
    std::ostringstream ss;
    ss << refH.getObservableName(i) << "_p";
    // app_log()<<"Registering observable "<<ss.str()<< std::endl;
    record.add(ss.str());
  }
  LastIndex = record.size();
  clear();
}

} // namespace qmcplusplus