EwaldHandler3D.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) 2020 QMCPACK developers.
//
// File developed by: Raymond Clay III, j.k.rofling@gmail.com, Lawrence Livermore National Laboratory
//
// File created by: Raymond Clay III, j.k.rofling@gmail.com, Lawrence Livermore National Laboratory
//////////////////////////////////////////////////////////////////////////////////////


#include "EwaldHandler3D.h"

namespace qmcplusplus
{
void EwaldHandler3D::initBreakup(ParticleSet& ref)
{
  SuperCellEnum = ref.getLattice().SuperCellEnum;
  LR_rc         = ref.getLattice().LR_rc;
  LR_kc         = ref.getLattice().LR_kc;

  //  Sigma=3.5;
  //We provide two means of choosing sigma here...
  //
  //This condition on Sigma is based on the real space cutoff of the potential at r_c for the potential.
  //while(erfc(Sigma)/LR_rc>1e-10)
  //
  //This condition on Sigma is based on the magnitude of the force at r_c for the potential.
  // while( (erfc(Sigma)+std::exp(-Sigma*Sigma)*2*Sigma/std::sqrt(M_PI))/LR_rc/LR_rc>1e-14)
  //  {
  //    Sigma+=0.1;
  //  }
  //
  //  app_log() << "   EwaldHandler3D Sigma/LR_rc = " << Sigma ;
  //  Sigma/=ref.getLattice().LR_rc;

  //This heuristic for choosing Sigma is from the 1992 Natoli Ceperley Optimized Breakup Paper.
  Sigma = std::sqrt(LR_kc / (2.0 * LR_rc));
  app_log() << "  Sigma=" << Sigma << std::endl;
  Volume     = ref.getLattice().Volume;
  PreFactors = 0.0;
  fillFk(ref.getSimulationCell().getKLists());
  fillYkgstrain(ref.getSimulationCell().getKLists());
  filldFk_dk(ref.getSimulationCell().getKLists());
}

EwaldHandler3D::EwaldHandler3D(const EwaldHandler3D& aLR, ParticleSet& ref)
    : LRHandlerBase(aLR), Sigma(aLR.Sigma), Volume(aLR.Volume), Area(aLR.Area), PreFactors(aLR.PreFactors)
{
  SuperCellEnum = aLR.SuperCellEnum;
}

void EwaldHandler3D::fillFk(const KContainer& KList)
{
  Fk.resize(KList.kpts_cart.size());
  Fkg.resize(KList.kpts_cart.size());
  const std::vector<int>& kshell(KList.kshell);

  MaxKshell = kshell.size() - 1;

  Fk_symm.resize(MaxKshell);
  kMag.resize(MaxKshell);
  mRealType kgauss = 1.0 / (4 * Sigma * Sigma);
  mRealType knorm  = 4 * M_PI / Volume;
  for (int ks = 0, ki = 0; ks < Fk_symm.size(); ks++)
  {
    mRealType t2e = KList.ksq[ki] * kgauss;
    mRealType uk  = knorm * std::exp(-t2e) / KList.ksq[ki];
    Fk_symm[ks]   = uk;
    while (ki < KList.kshell[ks + 1] && ki < Fk.size())
      Fk[ki++] = uk;
  }

  for (int ki = 0; ki < Fk.size(); ki++)
    Fkg[ki] = Fk[ki];

  PreFactors[3] = 0.0;
  app_log().flush();
}

EwaldHandler3D::mRealType EwaldHandler3D::evaluate_vlr_k(mRealType k) const
{
  mRealType kgauss = 1.0 / (4 * Sigma * Sigma);
  mRealType knorm  = 4 * M_PI / Volume;
  mRealType k2     = k * k;
  return knorm * std::exp(-k2 * kgauss) / k2;
}

} // namespace qmcplusplus