Computes Ewald sums of the potential energy to a given tolerance for arbitrary collections of charges. More...

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Namespaces
	qmcplusplus
	helper functions for EinsplineSetBuilder

	qmcplusplus::ewaldref

Typedefs
using	int_t = int
	Type for integers. More...

using	real_t = double
	Type for floating point numbers. More...

using	IntVec = TinyVector< int_t, DIM >
	Type for integer vectors of length DIM. More...

using	RealVec = TinyVector< real_t, DIM >
	Type for floating point vectors of length DIM. More...

using	RealMat = Tensor< real_t, DIM >
	Type for floating point matrices of shape DIM,DIM. More...

using	PosArray = std::vector< RealVec >
	Type for lists of particle positions. More...

using	ChargeArray = std::vector< real_t >
	Type for lists of particle charges. More...

Enumerations
enum	{ DIM = 3 }
	Reference Ewald implemented for 3D only. More...

Functions
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...

Detailed Description

Computes Ewald sums of the potential energy to a given tolerance for arbitrary collections of charges.

The implementation follows formulas 6 and 7 from:

N. D. Drummond et al., Physical Review B 78 125106 (2008)

Definition in file EwaldRef.h.

Namespaces