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

Collaboration diagram for KspaceEwaldTerm:

Public Member Functions
	KspaceEwaldTerm (const RealVec &r_in, const RealMat &b_in, real_t kconst_in, real_t kfactor_in)

real_t	operator() (const IntVec &i) const

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

const RealMat	b
	The k-space cell axes. More...

const real_t	kconst
	The constant -^2/2 in Drummond 2008 formula 6. More...

const real_t	kfactor
	The constant 4/ in Drummond 2008 formula 6. More...

Detailed Description

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

Definition at line 98 of file EwaldRef.cpp.

Constructor & Destructor Documentation

◆ KspaceEwaldTerm()

KspaceEwaldTerm	(	const RealVec &	r_in,
		const RealMat &	b_in,
		real_t	kconst_in,
		real_t	kfactor_in
	)

inline

Definition at line 111 of file EwaldRef.cpp.

112 : r(r_in), b(b_in), kconst(kconst_in), kfactor(kfactor_in)

113 {}

qmcplusplus::ewaldref::KspaceEwaldTerm::b

const RealMat b

The k-space cell axes.

Definition: EwaldRef.cpp:104

qmcplusplus::ewaldref::KspaceEwaldTerm::kconst

const real_t kconst

The constant -^2/2 in Drummond 2008 formula 6.

Definition: EwaldRef.cpp:106

qmcplusplus::ewaldref::KspaceEwaldTerm::r

const RealVec r

The inter-particle separation vector.

Definition: EwaldRef.cpp:102

qmcplusplus::ewaldref::KspaceEwaldTerm::kfactor

const real_t kfactor

The constant 4/ in Drummond 2008 formula 6.

Definition: EwaldRef.cpp:108

Member Function Documentation

◆ operator()()

real_t operator() ( const IntVec & i ) const

inline

Definition at line 115 of file EwaldRef.cpp.

References KspaceEwaldTerm::b, qmcplusplus::cos(), qmcplusplus::dot(), qmcplusplus::exp(), KspaceEwaldTerm::kconst, KspaceEwaldTerm::kfactor, and KspaceEwaldTerm::r.

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