derivEPRPABreakup< T > Struct Template Reference

Collaboration diagram for derivEPRPABreakup< T >:

Public Member Functions
	derivEPRPABreakup ()
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::derivEPRPABreakup< T >

Definition at line 400 of file LRBreakupUtilities.h.

Constructor & Destructor Documentation

derivEPRPABreakup()

derivEPRPABreakup ( )

inline

Definition at line 406 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 462 of file LRBreakupUtilities.h.

{ return 0.0; }

df()

T df ( T  r ) const

inline

Definition at line 431 of file LRBreakupUtilities.h.

{ return 0.0; }

Fk()

T Fk ( T  k, T  rc  ) const

inline

Definition at line 433 of file LRBreakupUtilities.h.

References derivEPRPABreakup< T >::Xk().

{ return -Xk(k, rc); }

integrate_r2()

T integrate_r2 ( T  rc ) const

inline

Definition at line 451 of file LRBreakupUtilities.h.

{ return 0.0; }

operator()()

T operator() ( T  r, T  rinv  ) const

inline

Definition at line 429 of file LRBreakupUtilities.h.

{ return 0.0; }

reset() [1/2]

void reset ( ParticleSet &  ref )

inline

Definition at line 408 of file LRBreakupUtilities.h.

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

  {
    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 417 of file LRBreakupUtilities.h.

References derivEPRPABreakup< T >::Density, ParticleSet::getLattice(), ParticleSet::getTotalNum(), derivEPRPABreakup< T >::Kf, derivEPRPABreakup< T >::NormFactor, qmcplusplus::pow(), and derivEPRPABreakup< 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 456 of file LRBreakupUtilities.h.

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

{ return NormFactor * Rs / kk; }

Xk()

T Xk ( T  k, T  rc  ) const

inline

Definition at line 435 of file LRBreakupUtilities.h.

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

Referenced by derivEPRPABreakup< 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;
    };
    T val = 12.0 / (k * k * k * k * Rs * Rs * Rs);
    T uk  = val * std::pow(1.0 / (Sy * Sy) + val, -0.5);
    return -0.5 * NormFactor * (uk / Rs) * (1.0 - 0.5 * val / (1.0 / (Sy * Sy) + val));
  }

Member Data Documentation

Density

T Density

Definition at line 404 of file LRBreakupUtilities.h.

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

Kf

T Kf

Definition at line 403 of file LRBreakupUtilities.h.

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

NormFactor

T NormFactor

Definition at line 405 of file LRBreakupUtilities.h.

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

Rs

T Rs

Definition at line 402 of file LRBreakupUtilities.h.

Referenced by derivEPRPABreakup< T >::reset(), derivEPRPABreakup< T >::Uk(), and derivEPRPABreakup< 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