J2KECorrection< RT, FT > Class Template Reference

Inheritance diagram for J2KECorrection< RT, FT >:

Collaboration diagram for J2KECorrection< RT, FT >:

Public Member Functions
	J2KECorrection (const ParticleSet &targetPtcl, const std::vector< FT *> &F)
RT	computeKEcorr ()

Private Attributes
size_t	num_groups_
std::vector< size_t >	num_elec_in_groups_
RT	num_elecs_
RT	vol
RT	G0mag
const std::vector< FT * > &	F_
bool	SK_enabled

Detailed Description

template<typename RT, class FT>
class qmcplusplus::J2KECorrection< RT, FT >

Definition at line 25 of file J2KECorrection.h.

Constructor & Destructor Documentation

J2KECorrection()

J2KECorrection ( const ParticleSet &  targetPtcl, const std::vector< FT *> &  F  )

inline

Definition at line 36 of file J2KECorrection.h.

      : num_groups_(targetPtcl.groups()),
        num_elecs_(targetPtcl.getTotalNum()),
        vol(targetPtcl.getLattice().Volume),
        F_(F),
        SK_enabled(targetPtcl.hasSK())
  {
    // compute num_elec_in_groups_
    num_elec_in_groups_.reserve(3);
    for (int i = 0; i < num_groups_; i++)
      num_elec_in_groups_.push_back(targetPtcl.last(i) - targetPtcl.first(i));

    if (SK_enabled)
      G0mag = std::sqrt(targetPtcl.getSimulationCell().getKLists().ksq[0]);
  }

Member Function Documentation

computeKEcorr()

RT computeKEcorr ( )

inline

Definition at line 52 of file J2KECorrection.h.

Referenced by TwoBodyJastrow< FT >::ChiesaKEcorrection(), and TwoBodyJastrow< FT >::finalizeOptimization().

  {
    if (!SK_enabled)
      return 0;

    const int numPoints = 1000;
    RT uk               = 0.0;
    RT a                = 1.0;

    for (int i = 0; i < num_groups_; i++)
    {
      int Ni = num_elec_in_groups_[i];
      for (int j = 0; j < num_groups_; j++)
      {
        int Nj = num_elec_in_groups_[j];
        if (F_[i * num_groups_ + j])
        {
          FT& ufunc = *(F_[i * num_groups_ + j]);
          RT radius = ufunc.cutoff_radius;
          RT k      = G0mag;
          RT dr     = radius / (RT)(numPoints - 1);
          for (int ir = 0; ir < numPoints; ir++)
          {
            RT r = dr * (RT)ir;
            RT u = ufunc.evaluate(r);
            uk += 0.5 * 4.0 * M_PI * r * std::sin(k * r) / k * u * dr * (RT)Nj / (RT)(Ni + Nj);
          }
        }
      }
    }
    for (int iter = 0; iter < 20; iter++)
      a = uk / (4.0 * M_PI * (1.0 / (G0mag * G0mag) - 1.0 / (G0mag * G0mag + 1.0 / a)));
    return 4.0 * M_PI * a / (4.0 * vol) * num_elecs_;
  }

Member Data Documentation

F_

const std::vector<FT*>& F_

private

Definition at line 32 of file J2KECorrection.h.

Referenced by J2KECorrection< RealType, FT >::computeKEcorr().

G0mag

RT G0mag

private

Definition at line 31 of file J2KECorrection.h.

Referenced by J2KECorrection< RealType, FT >::computeKEcorr(), and J2KECorrection< RealType, FT >::J2KECorrection().

num_elec_in_groups_

std::vector<size_t> num_elec_in_groups_

private

Definition at line 28 of file J2KECorrection.h.

Referenced by J2KECorrection< RealType, FT >::computeKEcorr(), and J2KECorrection< RealType, FT >::J2KECorrection().

num_elecs_

RT num_elecs_

private

Definition at line 29 of file J2KECorrection.h.

Referenced by J2KECorrection< RealType, FT >::computeKEcorr().

num_groups_

size_t num_groups_

private

Definition at line 27 of file J2KECorrection.h.

Referenced by J2KECorrection< RealType, FT >::computeKEcorr(), and J2KECorrection< RealType, FT >::J2KECorrection().

SK_enabled

bool SK_enabled

private

Definition at line 33 of file J2KECorrection.h.

Referenced by J2KECorrection< RealType, FT >::computeKEcorr(), and J2KECorrection< RealType, FT >::J2KECorrection().

vol

RT vol

private

Definition at line 30 of file J2KECorrection.h.

Referenced by J2KECorrection< RealType, FT >::computeKEcorr().

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The documentation for this class was generated from the following file:

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/Jastrow/J2KECorrection.h