CoulombKernel Struct Reference

Wigner-Seitz truncated coulomb kernel generator. More...

#include <CoulombKernel.h>

Public Member Functions
	CoulombKernel (const matrix3<> R, const vector3< int > S, const vector3< bool > isTruncated, double omega=0.)
void	compute (double *data, const WignerSeitz &ws, symmetricMatrix3<> *data_RRT=0) const

Public Attributes
const matrix3	R
	lattice vectors
const vector3< int >	S
	sample count
const vector3< bool >	isTruncated
	whether corresponding lattice direction is truncated
double	omega
	erf-screening parameter (used for screened exchange kernels)

Static Public Attributes
static const double	nSigmasPerWidth
	number of sigmas at which gaussian is negligible at working precision

Detailed Description

Wigner-Seitz truncated coulomb kernel generator.

Member Function Documentation

compute()

void CoulombKernel::compute	(	double *	data,
		const WignerSeitz &	ws,
		symmetricMatrix3<> *	data_RRT = 0
	)		const

Initialize the truncated kernel in data data must be allocated for S[0]*S[1]*(1+S[2]/2) entries (fftw c2r order). ws is the Wigner-Seitz cell corresponding to lattice vectors R. Supported modes include fully truncated (Isolated or Wigner-Seitz truncated exchange kernel) and one direction periodic (Wire geometry). Optionally initialize lattice derivative if data_RRT is non-null

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The documentation for this struct was generated from the following file:

• core/CoulombKernel.h