/*void StressPBCAA::acceptMove(int active)
{
if(is_active)
{
Return_t* restrict sr_ptr=SR2[active];
Return_t* restrict pr_ptr=SR2.data()+active;
for(int iat=0; iat<NumCenters; ++iat, ++sr_ptr,pr_ptr+=NumCenters)
*pr_ptr = *sr_ptr += dSR[iat];
Value=NewValue;
}
}
*/
void StressPBCAA::initBreakup(ParticleSet& P)
{
//SpeciesSet& tspecies(PtclRef->getSpeciesSet());
SpeciesSet& tspecies(P.getSpeciesSet());
//Things that don't change with lattice are done here instead of InitBreakup()
ChargeAttribIndx = tspecies.addAttribute("charge");
MemberAttribIndx = tspecies.addAttribute("membersize");
NumCenters = P.getTotalNum();
NumSpecies = tspecies.TotalNum;
// V_const.resize(NumCenters);
Zat.resize(NumCenters);
Zspec.resize(NumSpecies);
NofSpecies.resize(NumSpecies);
for(int spec=0; spec<NumSpecies; spec++)
{
Zspec[spec] = tspecies(ChargeAttribIndx,spec);
NofSpecies[spec] = static_cast<int>(tspecies(MemberAttribIndx,spec));
}
SpeciesID.resize(NumCenters);
for(int iat=0; iat<NumCenters; iat++)
{
SpeciesID[iat]=P.GroupID[iat];
Zat[iat] = Zspec[P.GroupID[iat]];
}
AA = LRCoulombSingleton::getDerivHandler(P);
//AA->initBreakup(*PtclRef);
myConst=evalConsts();
myRcut=AA->get_rc();//Basis.get_rc();
if(rVs==0)
{
rVs = LRCoulombSingleton::createSpline4RbyVs(AA,myRcut,myGrid);
}
}
void CoulombPBCAB::initBreakup(ParticleSet& P)
{
SpeciesSet& tspeciesA(PtclA.getSpeciesSet());
SpeciesSet& tspeciesB(P.getSpeciesSet());
int ChargeAttribIndxA = tspeciesA.addAttribute("charge");
int MemberAttribIndxA = tspeciesA.addAttribute("membersize");
int ChargeAttribIndxB = tspeciesB.addAttribute("charge");
int MemberAttribIndxB = tspeciesB.addAttribute("membersize");
NptclA = PtclA.getTotalNum();
NptclB = P.getTotalNum();
NumSpeciesA = tspeciesA.TotalNum;
NumSpeciesB = tspeciesB.TotalNum;
//Store information about charges and number of each species
Zat.resize(NptclA);
Zspec.resize(NumSpeciesA);
Qat.resize(NptclB);
Qspec.resize(NumSpeciesB);
NofSpeciesA.resize(NumSpeciesA);
NofSpeciesB.resize(NumSpeciesB);
for(int spec=0; spec<NumSpeciesA; spec++)
{
Zspec[spec] = tspeciesA(ChargeAttribIndxA,spec);
NofSpeciesA[spec] = static_cast<int>(tspeciesA(MemberAttribIndxA,spec));
}
for(int spec=0; spec<NumSpeciesB; spec++)
{
Qspec[spec] = tspeciesB(ChargeAttribIndxB,spec);
NofSpeciesB[spec] = static_cast<int>(tspeciesB(MemberAttribIndxB,spec));
}
RealType totQ=0.0;
for(int iat=0; iat<NptclA; iat++)
totQ+=Zat[iat] = Zspec[PtclA.GroupID[iat]];
for(int iat=0; iat<NptclB; iat++)
totQ+=Qat[iat] = Qspec[P.GroupID[iat]];
// if(totQ>numeric_limits<RealType>::epsilon())
// {
// LOGMSG("PBCs not yet finished for non-neutral cells");
// OHMMS::Controller->abort();
// }
////Test if the box sizes are same (=> kcut same for fixed dimcut)
kcdifferent = (std::abs(PtclA.Lattice.LR_kc - P.Lattice.LR_kc) > numeric_limits<RealType>::epsilon());
minkc = std::min(PtclA.Lattice.LR_kc,P.Lattice.LR_kc);
//AB->initBreakup(*PtclB);
//initBreakup is called only once
//AB = LRCoulombSingleton::getHandler(*PtclB);
AB = LRCoulombSingleton::getHandler(P);
myConst=evalConsts();
myRcut=AB->get_rc();//Basis.get_rc();
// create the spline function for the short-range part assuming pure potential
if(V0==0)
{
V0 = LRCoulombSingleton::createSpline4RbyVs(AB,myRcut,myGrid);
if(Vat.size())
{
app_log() << " Vat is not empty. Something is wrong" << endl;
OHMMS::Controller->abort();
}
Vat.resize(NptclA,V0);
Vspec.resize(NumSpeciesA,0);//prepare for PP to overwrite it
}
}