Collaboration diagram for DerivYukawaBreakup< T >:

Public Member Functions
	DerivYukawaBreakup ()

void	reset (ParticleSet &ref)

void	reset (ParticleSet &ref, T rs)

T	operator() (T r, T rinv) const
	need the df(r)/d(rs) More...

T	df (T r) const
	need d(df(r)/d(rs))/dr More...

T	integrate_r2 (T rc) const

T	Fk (T k, T rc) const

T	Xk (T k, T rc) const
	integral from kc to infinity More...

Public Attributes
T	Rc

T	Rs

T	SqrtRs

T	OneOverSqrtRs

T	NormFactor

T	OneOverSqrtRs3

T	OneOverRs

T	DerivSecondTaylorTerm

T	n2

Detailed Description

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

Definition at line 252 of file LRBreakupUtilities.h.

Constructor & Destructor Documentation

◆ DerivYukawaBreakup()

DerivYukawaBreakup ( )

inline

Definition at line 264 of file LRBreakupUtilities.h.

264 {}

Member Function Documentation

◆ df()

T df ( T r ) const

inline

need d(df(r)/d(rs))/dr

Definition at line 304 of file LRBreakupUtilities.h.

References qmcplusplus::exp(), DerivYukawaBreakup< T >::OneOverRs, and DerivYukawaBreakup< T >::OneOverSqrtRs.

   {
     if (r < std::numeric_limits<T>::epsilon())
       return -0.5 * OneOverRs * (1.0 - r * OneOverSqrtRs);
     else
     {
       return -0.5 * OneOverRs * std::exp(-r * OneOverSqrtRs);
     }
   }

◆ Fk()

T Fk	(	T	k,
		T	rc
	)		const

inline

Definition at line 316 of file LRBreakupUtilities.h.

References DerivYukawaBreakup< T >::Xk().

316 { return -Xk(k, rc); }

qmcplusplus::DerivYukawaBreakup::Xk

T Xk(T k, T rc) const

integral from kc to infinity

Definition: LRBreakupUtilities.h:319

◆ integrate_r2()

T integrate_r2 ( T rc ) const

inline

Definition at line 314 of file LRBreakupUtilities.h.

314 { return 0.0; }

◆ operator()()

T operator()	(	T	r,
		T	rinv
	)		const

inline

need the df(r)/d(rs)

Definition at line 293 of file LRBreakupUtilities.h.

References qmcplusplus::exp(), and DerivYukawaBreakup< T >::OneOverSqrtRs.

   {
     if (r < std::numeric_limits<T>::epsilon())
       return 0.5 * OneOverSqrtRs * (1.0 - r * OneOverSqrtRs);
     else
     {
       return 0.5 * OneOverSqrtRs * std::exp(-r * OneOverSqrtRs);
     }
   }

◆ reset() [1/2]

void reset ( ParticleSet & ref )

inline

Definition at line 266 of file LRBreakupUtilities.h.

References DerivYukawaBreakup< T >::DerivSecondTaylorTerm, ParticleSet::getLattice(), ParticleSet::getTotalNum(), DerivYukawaBreakup< T >::n2, DerivYukawaBreakup< T >::NormFactor, DerivYukawaBreakup< T >::OneOverRs, DerivYukawaBreakup< T >::OneOverSqrtRs, DerivYukawaBreakup< T >::OneOverSqrtRs3, qmcplusplus::pow(), DerivYukawaBreakup< T >::Rc, DerivYukawaBreakup< T >::Rs, qmcplusplus::sqrt(), and DerivYukawaBreakup< T >::SqrtRs.

   {
     NormFactor            = 4.0 * M_PI / ref.getLattice().Volume;
     T Density             = ref.getTotalNum() / ref.getLattice().Volume;
     n2                    = ref.getTotalNum();
     Rs                    = std::pow(3.0 / (4.0 * M_PI * Density), 1.0 / 3.0);
     SqrtRs                = std::sqrt(Rs);
     OneOverSqrtRs         = 1.0 / SqrtRs;
     OneOverSqrtRs3        = std::pow(OneOverSqrtRs, 3.0);
     OneOverRs             = 1.0 / Rs;
     DerivSecondTaylorTerm = (1.0 / 12.0) * OneOverSqrtRs3;
     Rc                    = ref.getLattice().LR_rc;
   }

◆ reset() [2/2]

void reset	(	ParticleSet &	ref,
		T	rs
	)

inline

Definition at line 280 of file LRBreakupUtilities.h.

References DerivYukawaBreakup< T >::DerivSecondTaylorTerm, ParticleSet::getLattice(), ParticleSet::getTotalNum(), DerivYukawaBreakup< T >::n2, DerivYukawaBreakup< T >::NormFactor, DerivYukawaBreakup< T >::OneOverRs, DerivYukawaBreakup< T >::OneOverSqrtRs, DerivYukawaBreakup< T >::OneOverSqrtRs3, qmcplusplus::pow(), DerivYukawaBreakup< T >::Rs, qmcplusplus::sqrt(), and DerivYukawaBreakup< T >::SqrtRs.

   {
     Rs                    = rs;
     NormFactor            = 4.0 * M_PI / ref.getLattice().Volume;
     n2                    = ref.getTotalNum();
     SqrtRs                = std::sqrt(Rs);
     OneOverSqrtRs         = 1.0 / SqrtRs;
     OneOverSqrtRs3        = std::pow(OneOverSqrtRs, 3.0);
     OneOverRs             = 1.0 / Rs;
     DerivSecondTaylorTerm = (1.0 / 12.0) * OneOverSqrtRs3;
   }

◆ Xk()

T Xk	(	T	k,
		T	rc
	)		const

inline

integral from kc to infinity

Definition at line 319 of file LRBreakupUtilities.h.

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

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

   {
     T Rc       = rc;
     T coskr    = std::cos(k * Rc);
     T sinkr    = std::sin(k * Rc);
     T oneOverK = 1.0 / k;
     T Val      = (-0.5 * NormFactor * OneOverSqrtRs * oneOverK) *
         (1.0 / ((1.0 + k * k * Rs) * (1.0 + k * k * Rs)) * std::exp(-rc * OneOverSqrtRs) * SqrtRs *
          (k * SqrtRs * (rc + 2.0 * SqrtRs + k * k * rc * Rs) * coskr +
           (rc + k * k * rc * Rs + SqrtRs * (1.0 - k * k * Rs)) * sinkr));
     return Val;
   }