Searched refs:nAtomsTot (Results 1 – 8 of 8) sorted by relevance
37 int nAtomsTot; //!< total number of atoms variable
43 nAtomsTot = 0; in IonicDynamics()46 nAtomsTot += sp->atpos.size(); in IonicDynamics()52 if(nDOF == 3*nAtomsTot) nDOF -= 3; //discount overall translation in IonicDynamics()
70 int nAtomsTot=0; in setup() local72 { nAtomsTot += sp->atpos.size(); in setup()75 logPrintf("\nInitialized %d species with %d total atoms.\n", int(species.size()), nAtomsTot); in setup()76 if(!nAtomsTot) logPrintf("Warning: no atoms in the calculation.\n"); in setup()
33 int nAtomsTot(const IonInfo& iInfo) in nAtomsTot() function236 " " << nAtomsTot(e->iInfo) << "\n" in dumpQMC()
519 int nAtomsTot = 0; for(const auto& sp: e->iInfo.species) nAtomsTot += sp->atpos.size(); in dumpRsol() local520 …const double nFloor = 1e-5/nAtomsTot; //lower cap on densities to prevent Nyquist noise in low den… in dumpRsol()
622 double datposSqSum = 0.; int nAtomsTot = 0; //counters for atom symmetrization statistics in initAtomMaps() local660 nAtomsTot++; in initAtomMaps()665 …Applied RMS atom displacement %lg bohrs to make symmetries exact.\n", sqrt(datposSqSum/nAtomsTot)); in initAtomMaps()
36 int nAtomsTot = 0; in processPerturbation() local45 nAtomsTot += spOut.atpos.size(); in processPerturbation()144 logPrintf("RMS force: %lg\n", sqrt(dot(grad,grad)/(3*nAtomsTot))); in processPerturbation()157 fMean *= (1./nAtomsTot); in processPerturbation()162 sqrt(nAtomsTot*fMean.length_squared()/dot(dgrad_pert,dgrad_pert))); in processPerturbation()
287 int nAtomsTot = NC + NH; in main() local289 atoms.reserve(nAtomsTot); in main()