YukawaBreakup< T > Struct Template Reference

RPABreakUp. More...

Collaboration diagram for YukawaBreakup< T >:

Public Member Functions
	YukawaBreakup ()
void	reset (ParticleSet &ref)
void	reset (ParticleSet &ref, T rs)
T	operator() (T r, T rinv) const
T	df (T r) const
T	Fk (T k, T rc) const
T	Xk (T k, T rc) const
T	integrate_r2 (T rc) const
T	Uk (T kk) const
	return RPA value at |k| More...
T	derivUk (T kk) const
	return d u(k)/d rs More...

Public Attributes
T	Rs
T	SqrtRs
T	OneOverSqrtRs
T	NormFactor

Detailed Description

template<class T = double>
struct qmcplusplus::YukawaBreakup< T >

RPABreakUp.

A Func for LRHandlerTemp. Four member functions have to be provided

• reset(T volume) : reset the normalization factor
• operator() (T r, T rinv) const : return a value of the original function e.g., 1.0/r
• Fk(T k, T rc)
• Xk(T k, T rc)

Definition at line 37 of file LRBreakupUtilities.h.

Constructor & Destructor Documentation

YukawaBreakup()

YukawaBreakup ( )

inline

Definition at line 43 of file LRBreakupUtilities.h.

{}

Member Function Documentation

derivUk()

T derivUk ( T  kk ) const

inline

return d u(k)/d rs

Implement a correct one

Definition at line 109 of file LRBreakupUtilities.h.

References YukawaBreakup< T >::NormFactor.

{ return NormFactor / kk; }

df()

T df ( T  r ) const

inline

Definition at line 74 of file LRBreakupUtilities.h.

References qmcplusplus::exp(), YukawaBreakup< T >::OneOverSqrtRs, YukawaBreakup< T >::Rs, and YukawaBreakup< T >::SqrtRs.

  {
    if (r < std::numeric_limits<T>::epsilon())
      return -0.5 + r * OneOverSqrtRs / 3.0;
    else
    {
      T rinv        = 1.0 / r;
      T exponential = std::exp(-r * OneOverSqrtRs);
      return -Rs * rinv * rinv * (1.0 - exponential) + exponential * rinv * SqrtRs;
    }
  }

Fk()

T Fk ( T  k, T  rc  ) const

inline

Definition at line 86 of file LRBreakupUtilities.h.

References YukawaBreakup< T >::Xk().

{ return -Xk(k, rc); }

integrate_r2()

T integrate_r2 ( T  rc ) const

inline

Definition at line 98 of file LRBreakupUtilities.h.

{ return 0.0; }

operator()()

T operator() ( T  r, T  rinv  ) const

inline

Definition at line 64 of file LRBreakupUtilities.h.

References qmcplusplus::exp(), YukawaBreakup< T >::OneOverSqrtRs, YukawaBreakup< T >::Rs, and YukawaBreakup< T >::SqrtRs.

  {
    if (r < std::numeric_limits<T>::epsilon())
      return SqrtRs - 0.5 * r;
    else
      return Rs * rinv * (1.0 - std::exp(-r * OneOverSqrtRs));
    //if (r > 1e-10) return Rs*rinv*(1.0 - std::exp(-r*OneOverSqrtRs));
    //return 1.0 / OneOverSqrtRs - 0.5 * r;
  }

reset() [1/2]

void reset ( ParticleSet &  ref )

inline

Definition at line 45 of file LRBreakupUtilities.h.

References ParticleSet::getLattice(), ParticleSet::getTotalNum(), YukawaBreakup< T >::NormFactor, YukawaBreakup< T >::OneOverSqrtRs, qmcplusplus::pow(), YukawaBreakup< T >::Rs, qmcplusplus::sqrt(), and YukawaBreakup< T >::SqrtRs.

  {
    NormFactor    = 4.0 * M_PI / ref.getLattice().Volume;
    T Density     = ref.getTotalNum() / ref.getLattice().Volume;
    Rs            = std::pow(3.0 / (4.0 * M_PI * Density), 1.0 / 3.0);
    SqrtRs        = std::sqrt(Rs);
    OneOverSqrtRs = 1.0 / SqrtRs;
  }

reset() [2/2]

void reset ( ParticleSet &  ref, T  rs  )

inline

Definition at line 54 of file LRBreakupUtilities.h.

References ParticleSet::getLattice(), YukawaBreakup< T >::NormFactor, YukawaBreakup< T >::OneOverSqrtRs, YukawaBreakup< T >::Rs, qmcplusplus::sqrt(), and YukawaBreakup< T >::SqrtRs.

  {
    NormFactor = 4.0 * M_PI / ref.getLattice().Volume;
    //NormFactor*=(rs*rs*rs)/(Rs*Rs*Rs);
    Rs            = rs;
    SqrtRs        = std::sqrt(Rs);
    OneOverSqrtRs = 1.0 / SqrtRs;
  }

Uk()

T Uk ( T  kk ) const

inline

return RPA value at |k|

Parameters

kk

|k|^2

Definition at line 103 of file LRBreakupUtilities.h.

References YukawaBreakup< T >::NormFactor, and YukawaBreakup< T >::Rs.

{ return NormFactor * Rs / kk; }

Xk()

T Xk ( T  k, T  rc  ) const

inline

Definition at line 88 of file LRBreakupUtilities.h.

References qmcplusplus::cos(), qmcplusplus::exp(), YukawaBreakup< T >::NormFactor, YukawaBreakup< T >::OneOverSqrtRs, YukawaBreakup< T >::Rs, and qmcplusplus::sin().

Referenced by YukawaBreakup< T >::Fk().

  {
    T coskr    = std::cos(k * rc);
    T sinkr    = std::sin(k * rc);
    T oneOverK = 1.0 / k;
    return -NormFactor * Rs *
        (coskr * oneOverK * oneOverK -
         std::exp(-rc * OneOverSqrtRs) * (coskr - OneOverSqrtRs * sinkr * oneOverK) / (k * k + 1.0 / Rs));
  }

Member Data Documentation

NormFactor

T NormFactor

Definition at line 42 of file LRBreakupUtilities.h.

Referenced by YukawaBreakup< T >::derivUk(), YukawaBreakup< T >::reset(), YukawaBreakup< T >::Uk(), and YukawaBreakup< T >::Xk().

OneOverSqrtRs

T OneOverSqrtRs

Definition at line 41 of file LRBreakupUtilities.h.

Referenced by YukawaBreakup< T >::df(), YukawaBreakup< T >::operator()(), YukawaBreakup< T >::reset(), and YukawaBreakup< T >::Xk().

Rs

T Rs

Definition at line 39 of file LRBreakupUtilities.h.

Referenced by YukawaBreakup< T >::df(), YukawaBreakup< T >::operator()(), YukawaBreakup< T >::reset(), YukawaBreakup< T >::Uk(), and YukawaBreakup< T >::Xk().

SqrtRs

T SqrtRs

Definition at line 40 of file LRBreakupUtilities.h.

Referenced by YukawaBreakup< T >::df(), YukawaBreakup< T >::operator()(), and YukawaBreakup< T >::reset().

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

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