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

Collaboration diagram for RspaceMadelungTerm:

Public Member Functions
	RspaceMadelungTerm (const RealMat &a_in, real_t rconst_in)

real_t	operator() (const IntVec &i) const

Private Attributes
const RealMat	a
	The real-space cell axes. More...

const real_t	rconst
	The constant in Drummond 2008 formula 7. More...

Detailed Description

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

Definition at line 24 of file EwaldRef.cpp.

Constructor & Destructor Documentation

◆ RspaceMadelungTerm()

RspaceMadelungTerm	(	const RealMat &	a_in,
		real_t	rconst_in
	)

inline

Definition at line 33 of file EwaldRef.cpp.

33 : a(a_in), rconst(rconst_in) {}

qmcplusplus::ewaldref::RspaceMadelungTerm::a

const RealMat a

The real-space cell axes.

Definition: EwaldRef.cpp:28

qmcplusplus::ewaldref::RspaceMadelungTerm::rconst

const real_t rconst

The constant in Drummond 2008 formula 7.

Definition: EwaldRef.cpp:30

Member Function Documentation

◆ operator()()

real_t operator() ( const IntVec & i ) const

inline

Definition at line 35 of file EwaldRef.cpp.

References RspaceMadelungTerm::a, qmcplusplus::dot(), RspaceMadelungTerm::rconst, and qmcplusplus::sqrt().

   {
     RealVec Rv = dot(i, a);
     real_t R   = std::sqrt(dot(Rv, Rv));
     real_t rm  = std::erfc(rconst * R) / R;
     return rm;
   }

Member Data Documentation

◆ a

const RealMat a

private

The real-space cell axes.

Definition at line 28 of file EwaldRef.cpp.

Referenced by RspaceMadelungTerm::operator()().

◆ rconst