RPABreakup< T > Struct Template Reference

Collaboration diagram for RPABreakup< T >:

Public Member Functions
	RPABreakup ()
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	Kf
T	Density
T	NormFactor

Detailed Description

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

Definition at line 183 of file LRBreakupUtilities.h.

Constructor & Destructor Documentation

RPABreakup()

RPABreakup ( )

inline

Definition at line 189 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 247 of file LRBreakupUtilities.h.

{ return 0.0; }

df()

T df ( T  r ) const

inline

Definition at line 216 of file LRBreakupUtilities.h.

{ return 0.0; }

Fk()

T Fk ( T  k, T  rc  ) const

inline

Definition at line 218 of file LRBreakupUtilities.h.

References RPABreakup< T >::Xk().

{ return -Xk(k, rc); }

integrate_r2()

T integrate_r2 ( T  rc ) const

inline

Definition at line 236 of file LRBreakupUtilities.h.

{ return 0.0; }

operator()()

T operator() ( T  r, T  rinv  ) const

inline

Definition at line 214 of file LRBreakupUtilities.h.

{ return 0.0; }

reset() [1/2]

void reset ( ParticleSet &  ref )

inline

Definition at line 191 of file LRBreakupUtilities.h.

References RPABreakup< T >::Density, ParticleSet::getLattice(), ParticleSet::getTotalNum(), RPABreakup< T >::Kf, RPABreakup< T >::NormFactor, qmcplusplus::pow(), and RPABreakup< T >::Rs.

  {
    //       NormFactor= 4.0*M_PI/ref.getLattice().Volume;
    //       NormFactor=4.0*M_PI/ref.getTotalNum();
    NormFactor = 1.0 / ref.getTotalNum();
    Density    = ref.getTotalNum() / ref.getLattice().Volume;
    Rs         = std::pow(3.0 / (4.0 * M_PI * Density), 1.0 / 3.0);
    //unpolarized K_f
    Kf = std::pow(2.25 * M_PI, 1.0 / 3.0) / Rs;
  }

reset() [2/2]

void reset ( ParticleSet &  ref, T  rs  )

inline

Definition at line 202 of file LRBreakupUtilities.h.

References RPABreakup< T >::Density, ParticleSet::getLattice(), ParticleSet::getTotalNum(), RPABreakup< T >::Kf, RPABreakup< T >::NormFactor, qmcplusplus::pow(), and RPABreakup< T >::Rs.

  {
    //       NormFactor=4.0*M_PI/ref.getLattice().Volume;
    NormFactor = 1.0 / ref.getTotalNum();
    //       NormFactor=4.0*M_PI/ref.getTotalNum();
    Density = ref.getTotalNum() / ref.getLattice().Volume;
    Rs      = rs;
    //unpolarized
    Kf = std::pow(2.25 * M_PI, 1.0 / 3.0) / Rs;
  }

Uk()

T Uk ( T  kk ) const

inline

return RPA value at |k|

Parameters

kk

|k|^2

Definition at line 241 of file LRBreakupUtilities.h.

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

{ return NormFactor * Rs / kk; }

Xk()

T Xk ( T  k, T  rc  ) const

inline

Definition at line 220 of file LRBreakupUtilities.h.

References RPABreakup< T >::Kf, RPABreakup< T >::NormFactor, qmcplusplus::pow(), and RPABreakup< T >::Rs.

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

  {
    T y = 0.5 * k / Kf;
    T Sy;
    if (y >= 1.0)
    {
      Sy = 1.0;
    }
    else
    {
      Sy = 1.5 * y - 0.5 * y * y * y;
    };
    //multiply by NORM?
    return NormFactor * (0.5 * (-1.0 / Sy + std::pow(1.0 / (Sy * Sy) + 12.0 / (k * k * k * k * Rs * Rs * Rs), 0.5)));
  }

Member Data Documentation

Density

T Density

Definition at line 187 of file LRBreakupUtilities.h.

Referenced by RPABreakup< T >::reset().

Kf

T Kf

Definition at line 186 of file LRBreakupUtilities.h.

Referenced by RPABreakup< T >::reset(), and RPABreakup< T >::Xk().

NormFactor

T NormFactor

Definition at line 188 of file LRBreakupUtilities.h.

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

Rs

T Rs

Definition at line 185 of file LRBreakupUtilities.h.

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

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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