Functor for term within the real-space sum in Drummond 2008 formula 6. More...

Collaboration diagram for RspaceEwaldTerm:

Public Member Functions
	RspaceEwaldTerm (const RealVec &r_in, const RealMat &a_in, real_t rconst_in)

real_t	operator() (const IntVec &i) const

Private Attributes
const RealVec	r
	The inter-particle separation vector. More...

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

const real_t	rconst
	The constant 1/({2}) in Drummond 2008 formula 6. More...

Detailed Description

Functor for term within the real-space sum in Drummond 2008 formula 6.

Definition at line 72 of file EwaldRef.cpp.

Constructor & Destructor Documentation

◆ RspaceEwaldTerm()

RspaceEwaldTerm	(	const RealVec &	r_in,
		const RealMat &	a_in,
		real_t	rconst_in
	)

inline

Definition at line 83 of file EwaldRef.cpp.

83 : r(r_in), a(a_in), rconst(rconst_in) {}

qmcplusplus::ewaldref::RspaceEwaldTerm::a

const RealMat a

The real-space cell axes.

Definition: EwaldRef.cpp:78

qmcplusplus::ewaldref::RspaceEwaldTerm::r

const RealVec r

The inter-particle separation vector.

Definition: EwaldRef.cpp:76

qmcplusplus::ewaldref::RspaceEwaldTerm::rconst

const real_t rconst

The constant 1/({2}) in Drummond 2008 formula 6.

Definition: EwaldRef.cpp:80

Member Function Documentation

◆ operator()()

real_t operator() ( const IntVec & i ) const

inline

Definition at line 85 of file EwaldRef.cpp.

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

   {
     RealVec Rv = dot(i, a);
     for (int_t d : {0, 1, 2})
       Rv[d] -= r[d];
     real_t R  = std::sqrt(dot(Rv, Rv));
     real_t rm = std::erfc(rconst * R) / R;
     return rm;
   }