KspaceMadelungTerm Class Reference

Functor for term within the k-space sum in Drummond 2008 formula 7. More...

Collaboration diagram for KspaceMadelungTerm:

Public Member Functions
	KspaceMadelungTerm (const RealMat &b_in, real_t kconst_in, real_t kfactor_in)
real_t	operator() (const IntVec &i) const

Private Attributes
const RealMat	b
	The k-space cell axes. More...
const real_t	kconst
	The constant 1/(4^2) in Drummond 2008 formula 7. More...
const real_t	kfactor
	The constant 4/ in Drummond 2008 formula 7. More...

Detailed Description

Functor for term within the k-space sum in Drummond 2008 formula 7.

Definition at line 46 of file EwaldRef.cpp.

Constructor & Destructor Documentation

KspaceMadelungTerm()

KspaceMadelungTerm ( const RealMat &  b_in, real_t  kconst_in, real_t  kfactor_in  )

inline

Definition at line 57 of file EwaldRef.cpp.

      : b(b_in), kconst(kconst_in), kfactor(kfactor_in)
  {}

Member Function Documentation

operator()()

real_t operator() ( const IntVec &  i ) const

inline

Definition at line 61 of file EwaldRef.cpp.

References KspaceMadelungTerm::b, qmcplusplus::dot(), qmcplusplus::exp(), KspaceMadelungTerm::kconst, and KspaceMadelungTerm::kfactor.

  {
    RealVec Kv = dot(i, b);
    real_t K2  = dot(Kv, Kv);
    real_t km  = kfactor * std::exp(kconst * K2) / K2;
    return km;
  }

Member Data Documentation

b

const RealMat b

private

The k-space cell axes.

Definition at line 50 of file EwaldRef.cpp.

Referenced by KspaceMadelungTerm::operator()().

kconst

const real_t kconst

private

The constant 1/(4^2) in Drummond 2008 formula 7.

Definition at line 52 of file EwaldRef.cpp.

Referenced by KspaceMadelungTerm::operator()().

kfactor

const real_t kfactor

private

The constant 4/ in Drummond 2008 formula 7.

Definition at line 54 of file EwaldRef.cpp.

Referenced by KspaceMadelungTerm::operator()().

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCHamiltonians/EwaldRef.cpp