EwaldRef.cpp File Reference

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Classes
class	RspaceMadelungTerm
	Functor for term within the real-space sum in Drummond 2008 formula 7. More...
class	KspaceMadelungTerm
	Functor for term within the k-space sum in Drummond 2008 formula 7. More...
class	RspaceEwaldTerm
	Functor for term within the real-space sum in Drummond 2008 formula 6. More...
class	KspaceEwaldTerm
	Functor for term within the k-space sum in Drummond 2008 formula 6. More...

Namespaces
	qmcplusplus
	helper functions for EinsplineSetBuilder
	qmcplusplus::ewaldref

Functions
template<typename T >
real_t	gridSum (T &function, bool zero=true, real_t tol=1e-11)
	Perform a sum over successively larger cubic integer grids in DIM dimensional space for arbitrary functors. More...
real_t	getKappaMadelung (real_t volume)
	Find the optimal kappa for Madelung sums. More...
real_t	madelungSum (const RealMat &a, real_t tol=1e-10)
	Compute the Madelung constant to a given tolerance. More...
real_t	getKappaEwald (real_t volume)
	Find the optimal kappa for Ewald pair sums. More...
real_t	ewaldSum (const RealVec &r, const RealMat &a, real_t tol=1e-10)
	Compute the Ewald interaction of a particle pair to a given tolerance. More...
real_t	ewaldEnergy (const RealMat &a, const PosArray &R, const ChargeArray &Q, real_t tol)
	Compute the total Ewald potential energy for a collection of charges. More...