void initialize(TrialWaveFunction& Psi, MCWalkerConfiguration& el, ParticleBase& ion) { enum {Up = 0, Down}; ///add a distance table for ee IndexTypeeractions IndexType iee = DistanceTable::add(el,"ee"); DistanceTableData* d_ee = DistanceTable::getTable(iee); ///add a distance table for ie interactions int iei = DistanceTable::add(ion,el,"ie"); DistanceTableData* d_ei = DistanceTable::getTable(iei); ///create molecular orbital MolecularOrbitals<SlaterTypeOrbitals_t> *MO = new MolecularOrbitals<SlaterTypeOrbitals_t>; AtomicOrbitalBuilder<SlaterTypeOrbitals_t> orbitalbuilder; for(int iat=0; iat<ion.getTotalNum(); iat++) { orbitalbuilder.add("He",*MO); } MO->setTable(d_ei); typedef SlaterDeterminant<MolecularOrbitals<SlaterTypeOrbitals_t> > Det_t; Det_t *DetU = new Det_t(*MO,el.first(Up)); DetU->set(el.first(Up),el.last(Up)-el.first(Up)); Det_t* DetD = new Det_t(*MO,el.first(Down)); DetD->set(el.first(Down),el.last(Down)-el.first(Down)); LinearSlaterDeterminant<MolecularOrbitals<SlaterTypeOrbitals_t> > *asymmpsi = new LinearSlaterDeterminant<MolecularOrbitals<SlaterTypeOrbitals_t> >; asymmpsi->add(DetU); asymmpsi->add(DetD); Psi.add(asymmpsi,d_ei); /* OneBodyJastrow<PadeJastrow<ValueType>,FastWalkerIndex> *Jie = new OneBodyJastrow<PadeJastrow<ValueType>,FastWalkerIndex>; Jie->F.push_back(PadeJastrow<ValueType>(1.0,1.0)); Psi.add(Jie,d_ei); */ TwoBodyJastrow<PadeJastrow<ValueType>,FastWalkerIndex> *Jee = new TwoBodyJastrow<PadeJastrow<ValueType>,FastWalkerIndex>; Jee->F.push_back(PadeJastrow<double>(0.5,1.0)); Jee->F.push_back(PadeJastrow<double>(1.0/6.0,1.0)); Jee->F.push_back(PadeJastrow<double>(1.0/6.0,1.0)); Jee->F.push_back(PadeJastrow<double>(0.5,1.0)); Psi.add(Jee,d_ee); }