Searched refs:nbasisAvg (Results 1 – 1 of 1) sorted by relevance
541 double nbasisAvg = 0.0; in calcEpulay() local543 nbasisAvg += 0.5*e->eInfo.qnums[q].weight * e->basis[q].nbasis; in calcEpulay()544 mpiWorld->allReduce(nbasisAvg, MPIUtil::ReduceSum); in calcEpulay()547 *E_RRT += matrix3<>(1,1,1) * (dEtot_dnG * nbasisAvg/e->gInfo.detR); in calcEpulay()551 - nbasisAvg/e->gInfo.detR ); //actual nG in calcEpulay()