20 #ifndef JDFTX_CORE_COULOMBKERNEL_H 21 #define JDFTX_CORE_COULOMBKERNEL_H 24 #include <core/matrix3.h> 47 void computeIsolated(
double* data,
const WignerSeitz& ws)
const;
48 void computeWire(
double* data,
const WignerSeitz& ws)
const;
51 #endif // JDFTX_CORE_COULOMBKERNEL_H Wigner-Seitz truncated coulomb kernel generator.
Definition: CoulombKernel.h:28
STL strings and streams with case insensitive comparison.
const vector3< bool > isTruncated
whether corresponding lattice direction is truncated
Definition: CoulombKernel.h:31
const vector3< int > S
sample count
Definition: CoulombKernel.h:30
void compute(double *data, const WignerSeitz &ws) const
const matrix3 R
lattice vectors
Definition: CoulombKernel.h:29
double omega
erf-screening parameter (used for screened exchange kernels)
Definition: CoulombKernel.h:32
Wigner-Seitz construction for a 3D lattice (2D lattice may be handled with orthogonal 3rd direction) ...
Definition: WignerSeitz.h:32
static const double nSigmasPerWidth
number of sigmas at which gaussian is negligible at working precision
Definition: CoulombKernel.h:43