MPC::Return_t
MPC::evaluate (ParticleSet& P)
{
//if (FirstTime || P.tag() == PtclRef->tag())
Value = evalSR(P) + evalLR(P) + Vconst;
return Value;
}
CoulombPBCAATemp::Return_t
CoulombPBCAATemp::evaluate(ParticleSet& P)
{
if(is_active)
Value = evalLR(P)+evalSR(P)+myConst;
return Value;
}
StressPBCAB::Return_t
StressPBCAB::evaluate(ParticleSet& P)
{
if (is_active)
{
//forces = 0.0;
stress = evalLR(P) + evalSR(P) +myConst;
}
return 0.0;
}
StressPBCAA::Return_t
StressPBCAA::evaluate(ParticleSet& P)
{
if(is_active)
{
// if(tracing_particle_quantities)
// Value = spevaluate(P);
stress = evalLR(P)+evalSR(P)+myConst;
}
// return Value;
return 0.0;
}
CoulombPBCABTemp::Return_t
CoulombPBCABTemp::evaluate(ParticleSet& P)
{
if (ComputeForces)
{
forces = 0.0;
Value = evalLRwithForces(P) + evalSRwithForces(P) +myConst;
}
else
Value = evalLR(P) + evalSR(P) +myConst;
return Value;
}
StressPBCAA::StressPBCAA(ParticleSet& ref, bool active) :
AA(0), myGrid(0), rVs(0), FirstTime(true), myConst(0.0), ForceBase(ref,ref), Ps(ref), is_active(active)
{
ReportEngine PRE("StressPBCAA","StressPBCAA");
//save source tag
SourceID=ref.tag();
//create a distance table: just to get the table name
DistanceTableData *d_aa = DistanceTable::add(ref);
PtclRefName=d_aa->Name;
initBreakup(ref);
prefix="S_"+PtclRefName;
app_log() << " Maximum K shell " << AA->MaxKshell << endl;
app_log() << " Number of k vectors " << AA->Fk.size() << endl;
if(!is_active)
{
d_aa->evaluate(ref);
update_source(ref);
app_log()<<"Evaluating Stress SymTensor::Long Range\n";
sLR=evalLR(ref);
app_log()<<"Short Range...\n";
sSR=evalSR(ref);
stress=sLR+sSR+myConst;
//RealType eL(0.0), eS(0.0);
//if (computeForces)
//{
// forces = 0.0;
// eS=evalSRwithForces(ref);
// // 1.3978248322
// eL=evalLRwithForces(ref);
// // 2.130267378
//}
//else
//{
// eL=evalLR(ref);
// eS=evalSR(ref);
//}
//NewValue=Value = eL+eS+myConst;
//app_log() << " Fixed Coulomb potential for " << ref.getName();
//app_log() << "\n e-e Madelung Const. =" << MC0
// << "\n Vtot =" << Value << endl;
}
app_log() << " Stress SymTensor components for " << ref.getName();
app_log() << "\n e-e Madelung Const. =\n" << MC0
<< "\n Stot =\n" << stress
<< "\n S_SR =\n" << sSR
<< "\n S_LR =\n" << sLR
<< "\n S_Const =\n" << myConst<<endl;
}
CoulombPBCAB::Return_t
CoulombPBCAB::evaluate(ParticleSet& P)
{
if (ComputeForces)
{
forces = 0.0;
Value = evalLRwithForces(P) + evalSRwithForces(P) +myConst;
}
else
if(tracing_particle_quantities)
Value = spevaluate(P);
else
Value = evalLR(P) + evalSR(P) +myConst;
return Value;
}
CoulombPBCAB::Return_t
CoulombPBCAB::evalLRwithForces(ParticleSet& P)
{
const StructFact& RhoKA(*(PtclA.SK));
const StructFact& RhoKB(*(P.SK));
vector<TinyVector<RealType,DIM> > grad(PtclA.getTotalNum());
for(int j=0; j<NumSpeciesB; j++)
{
for (int iat=0; iat<grad.size(); iat++)
grad[iat] = TinyVector<RealType,DIM>(0.0, 0.0, 0.0);
AB->evaluateGrad(PtclA, P, j, Zat, grad);
for (int iat=0; iat<grad.size(); iat++)
forces[iat] += Qspec[j]*grad[iat];
} // electron species
return evalLR(P);
}
CoulombPBCAATemp::Return_t
CoulombPBCAATemp::evaluateForPbyP(ParticleSet& P)
{
if(is_active)
{
SR2=0.0;
Return_t res=myConst;
const DistanceTableData *d_aa = P.DistTables[0];
for(int iat=0; iat<NumCenters; iat++)
{
Return_t z=0.5*Zat[iat];
for(int nn=d_aa->M[iat],jat=iat+1; nn<d_aa->M[iat+1]; ++nn,++jat)
{
Return_t e=z*Zat[jat]*d_aa->rinv(nn)*rVs->splint(d_aa->r(nn));
SR2(iat,jat)=e;
SR2(jat,iat)=e;
res+=e+e;
}
}
return res+evalLR(P);
}
else
return Value;
}
CoulombPBCAB::Return_t
CoulombPBCAB::spevaluate(ParticleSet& P)
{
RealType Vsr = 0.0;
RealType Vlr = 0.0;
RealType& Vc = myConst;
Array<RealType,1>& Ve_samp = *Ve_sample;
Array<RealType,1>& Vi_samp = *Vi_sample;
Ve_samp = 0.0;
Vi_samp = 0.0;
{
//SR
const DistanceTableData &d_ab(*P.DistTables[myTableIndex]);
RealType pairpot;
RealType z;
//Loop over distinct eln-ion pairs
for(int iat=0; iat<NptclA; iat++)
{
z = .5*Zat[iat];
RadFunctorType* rVs=Vat[iat];
for(int nn=d_ab.M[iat], jat=0; nn<d_ab.M[iat+1]; ++nn,++jat)
{
pairpot = z*Qat[jat]*d_ab.rinv(nn)*rVs->splint(d_ab.r(nn));
Vi_samp(iat)+=pairpot;
Ve_samp(jat)+=pairpot;
Vsr+=pairpot;
}
}
Vsr *= 2.0;
}
{
//LR
const StructFact& RhoKA(*(PtclA.SK));
const StructFact& RhoKB(*(P.SK));
if(RhoKA.SuperCellEnum==SUPERCELL_SLAB)
{
APP_ABORT("CoulombPBCAB::spevaluate single particle traces have not been implemented for slab geometry");
}
else
{
//jtk mark: needs optimizations for USE_REAL_STRUCT_FACTOR
// will likely require new function definitions
RealType v1; //single particle energy
RealType q;
for(int i=0; i<P.getTotalNum(); ++i)
{
q=.5*Qat[i];
v1=0.0;
for(int s=0; s<NumSpeciesA; s++)
#if defined(USE_REAL_STRUCT_FACTOR)
v1+=Zspec[s]*q*AB->evaluate(RhoKA.KLists.kshell,RhoKA.rhok_r[s],RhoKA.rhok_i[s],RhoKB.eikr_r[i],RhoKB.eikr_i[i]);
#else
v1+=Zspec[s]*q*AB->evaluate(RhoKA.KLists.kshell,RhoKA.rhok[s],RhoKB.eikr[i]);
#endif
Ve_samp(i)+=v1;
Vlr+=v1;
}
for(int i=0; i<PtclA.getTotalNum(); ++i)
{
q=.5*Zat[i];
v1=0.0;
for(int s=0; s<NumSpeciesB; s++)
#if defined(USE_REAL_STRUCT_FACTOR)
v1+=Qspec[s]*q*AB->evaluate(RhoKB.KLists.kshell,RhoKB.rhok_r[s],RhoKB.rhok_i[s],RhoKA.eikr_r[i],RhoKA.eikr_i[i]);
#else
v1+=Qspec[s]*q*AB->evaluate(RhoKB.KLists.kshell,RhoKB.rhok[s],RhoKA.eikr[i]);
#endif
Vi_samp(i)+=v1;
Vlr+=v1;
}
}
}
for(int i=0; i<Ve_samp.size(); ++i)
Ve_samp(i)+=Ve_const(i);
for(int i=0; i<Vi_samp.size(); ++i)
Vi_samp(i)+=Vi_const(i);
Value = Vsr + Vlr + Vc;
#if defined(TRACE_CHECK)
RealType Vlrnow = evalLR(P);
RealType Vsrnow = evalSR(P);
RealType Vcnow = myConst;
RealType Vnow = Vlrnow+Vsrnow+Vcnow;
RealType Vesum = Ve_samp.sum();
RealType Vecsum = Ve_const.sum();
RealType Visum = Vi_samp.sum();
RealType Vicsum = Vi_const.sum();
RealType Vsum = Vesum+Visum;
RealType Vcsum = Vecsum+Vicsum;
RealType Vsrold = evalSR_old(P);
RealType Vlrold = evalLR_old(P);
RealType Vcold = evalConsts_old(false);
RealType Vcorig = evalConsts_orig(false);
if(abs(Vsum-Vnow)>TraceManager::trace_tol)
{
app_log()<<"accumtest: CoulombPBCAA::evaluate()"<<endl;
app_log()<<"accumtest: tot:"<< Vnow <<endl;
app_log()<<"accumtest: sum:"<< Vsum <<endl;
APP_ABORT("Trace check failed");
}
if(abs(Vcsum-Vcnow)>TraceManager::trace_tol)
{
app_log()<<"accumtest: CoulombPBCAA::evalConsts()"<<endl;
app_log()<<"accumtest: tot:"<< Vcnow <<endl;
app_log()<<"accumtest: sum:"<< Vcsum <<endl;
APP_ABORT("Trace check failed");
}
if(abs(Vesum-Visum)>TraceManager::trace_tol)
{
app_log()<<"sharetest: CoulombPBCAB::evaluate()"<<endl;
app_log()<<"sharetest: e share:"<< Vesum <<endl;
app_log()<<"sharetest: i share:"<< Visum <<endl;
}
if(abs(Vecsum-Vicsum)>TraceManager::trace_tol)
{
app_log()<<"sharetest: CoulombPBCAB::evalConsts()"<<endl;
app_log()<<"sharetest: e share:"<< Vecsum <<endl;
app_log()<<"sharetest: i share:"<< Vicsum <<endl;
}
if(abs(Vsrold-Vsrnow)>TraceManager::trace_tol)
{
app_log()<<"versiontest: CoulombPBCAA::evalSR()"<<endl;
app_log()<<"versiontest: old:"<< Vsrold <<endl;
app_log()<<"versiontest: mod:"<< Vsrnow <<endl;
APP_ABORT("Trace check failed");
}
if(abs(Vlrold-Vlrnow)>TraceManager::trace_tol)
{
app_log()<<"versiontest: CoulombPBCAA::evalLR()"<<endl;
app_log()<<"versiontest: old:"<< Vlrold <<endl;
app_log()<<"versiontest: mod:"<< Vlrnow <<endl;
APP_ABORT("Trace check failed");
}
if(abs(Vcold-Vcorig)>TraceManager::trace_tol ||
abs(Vcnow-Vcorig)>TraceManager::trace_tol )
{
app_log()<<"versiontest: CoulombPBCAA::evalConsts()"<<endl;
app_log()<<"versiontest: old:"<< Vcold <<endl;
app_log()<<"versiontest: orig:"<< Vcorig <<endl;
app_log()<<"versiontest: mod:"<< Vcnow <<endl;
APP_ABORT("Trace check failed");
}
#endif
return Value;
}
