void ZeroVarianceForce::resetTargetParticleSet(ParticleSet& P) { int tid=P.addTable(Ions); if(tid != myTableIndex) APP_ABORT("ZeroVarianceForce::resetTargetParticleSet found inconsistent table index"); }
void LocalECPotential::resetTargetParticleSet(ParticleSet& P) { int tid=P.addTable(IonConfig); if(tid != myTableIndex) { APP_ABORT(" LocalECPotential::resetTargetParticleSet found a different distance table index."); } }
MPC::MPC(ParticleSet& ptcl, double cutoff) : PtclRef(&ptcl), Ecut(cutoff), FirstTime(true), VlongSpline(0), DensitySpline(0) { int it=ptcl.addTable(ptcl); initBreakup(); }
void CoulombPBCAB::resetTargetParticleSet(ParticleSet& P) { int tid=P.addTable(PtclA); if(tid != myTableIndex) { APP_ABORT("CoulombPBCAB::resetTargetParticleSet found inconsistent table index"); } AB->resetTargetParticleSet(P); }
LocalECPotential::LocalECPotential(const ParticleSet& ions, ParticleSet& els): IonConfig(ions) { NumIons=ions.getTotalNum(); myTableIndex=els.addTable(ions); //allocate null PPset.resize(ions.getSpeciesSet().getTotalNum(),0); PP.resize(NumIons,0); Zeff.resize(NumIons,0.0); gZeff.resize(ions.getSpeciesSet().getTotalNum(),0); }
CoulombPBCAB::CoulombPBCAB(ParticleSet& ions, ParticleSet& elns, bool computeForces): PtclA(ions), myConst(0.0), myGrid(0),V0(0),ComputeForces(computeForces), ForceBase (ions, elns), MaxGridPoints(10000),Pion(ions),Peln(elns) { // if (ComputeForces) // InitVarReduction (0.5, 0, 3); ReportEngine PRE("CoulombPBCAB","CoulombPBCAB"); //Use singleton pattern //AB = new LRHandlerType(ions); myTableIndex=elns.addTable(ions); initBreakup(elns); prefix="Flocal"; app_log() << " Maximum K shell " << AB->MaxKshell << endl; app_log() << " Number of k vectors " << AB->Fk.size() << endl; }