JDFTx  1.7.0
nAugmentFunctor Struct Reference

#include <SpeciesInfo_internal.h>

Public Member Functions

__hostanddev__ nAugmentFunctor (const vector3<> &qvec, int nCoeff, double dGinv, const double *nRadial)
template<int lm>
__hostanddev__ void operator() (const StaticLoopYlmTag< lm > &)

Public Attributes

vector3 qhat
double q
int nCoeff
double dGinv
const double * nRadial
complex n

Detailed Description

Augment electron density by spherical functions (radial functions multiplied by spherical harmonics) and propagate gradient w.r.t to it to that w.r.t the atom position (accumulate) (In MPI mode, each process only collects contributions for a subset of G-vectors)

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