void HFDHE2PolymerEstimator::accumulate(WalkerIterator first, WalkerIterator last, RealType wgt)
{
for(int i=0; i<NumCopies; i++)
{
RealType uw(Reptile->UmbrellaWeight[i]);
//Adding all parts from the Hamiltonian
RealType* restrict HeadProp(Reptile->front()->getPropertyBase(i));
RealType* restrict TailProp(Reptile->back()->getPropertyBase(i));
RealType eloc = 0.5*( HeadProp[LOCALENERGY] + TailProp[LOCALENERGY]);
scalars[0](eloc,uw);
for(int obsi=0;obsi<SizeOfHamiltonians ;obsi++){
scalars[obsi+1]( 0.5*( HeadProp[obsi+FirstHamiltonian] + TailProp[obsi+FirstHamiltonian]) , uw);
};
//Center Pressure
RealType* restrict CenProp(Reptile->center()->getPropertyBase(i));
scalars[SizeOfHamiltonians+3]( (2.0*eloc-2.0*CenProp[LOCALPOTENTIAL])*pNorm + CenProp[Pindex+1+FirstHamiltonian] ,uw);
int Rage(Reptile->Age);
int Bage=Rage;
RealType tmpV=0.0;
RealType tmpP=0.0;
KEconst = (*(Reptile->begin()))->Drift.size() * 1.5 * OneOverTau;
for( MultiChain::iterator Bit = Reptile->begin();Bit != (Reptile->end());Bit++){
tmpP+= (*Bit)->getPropertyBase(i)[Pindex+1+FirstHamiltonian];
tmpV+=(*Bit)->getPropertyBase(i)[LOCALPOTENTIAL];
Bage=min((*Bit)->stepmade,Bage);
};
tmpP-=0.5*Reptile->back()->getPropertyBase(i)[Pindex+1+FirstHamiltonian];
tmpP-=0.5*Reptile->front()->getPropertyBase(i)[Pindex+1+FirstHamiltonian];
tmpV-=0.5*Reptile->back()->getPropertyBase(i)[LOCALPOTENTIAL];
tmpV-=0.5*Reptile->front()->getPropertyBase(i)[LOCALPOTENTIAL];
tmpV *= -2.0*pNorm*Tau;
tmpP *= Tau;
scalars[SizeOfHamiltonians+1](tmpV+tmpP,uw);
scalars[SizeOfHamiltonians+2](eloc*(tmpV+tmpP),uw);
scalars[SizeOfHamiltonians+4](Rage-Bage,1.0);
}
}
void MJPolymerEstimator::accumulate(const MCWalkerConfiguration& W
, WalkerIterator first, WalkerIterator last, RealType wgt)
{
for(int i=0; i<NumCopies; i++)
{
RealType uw(Reptile->UmbrellaWeight[i]);
//Adding all parts from the Hamiltonian
RealType* restrict HeadProp(Reptile->front()->getPropertyBase(i));
RealType* restrict TailProp(Reptile->back()->getPropertyBase(i));
RealType eloc = 0.5*( HeadProp[LOCALENERGY] + TailProp[LOCALENERGY]);
scalars[0](eloc,uw);
for(int obsi=0; obsi<SizeOfHamiltonians ; obsi++) {
scalars[obsi+1]( 0.5*( HeadProp[obsi+FirstHamiltonian] + TailProp[obsi+FirstHamiltonian]) , uw);
};
//Center Pressure
RealType* restrict CenProp(Reptile->center()->getPropertyBase(i));
scalars[SizeOfHamiltonians+6]( (2.0*eloc-CenProp[LOCALPOTENTIAL])*pNorm ,uw);
scalars[SizeOfHamiltonians+9]( CenProp[LOCALPOTENTIAL] ,uw);
scalars[SizeOfHamiltonians+10]( HeadProp[LOCALENERGY] * TailProp[LOCALENERGY] ,uw);
RealType energy_head = HeadProp[LOCALENERGY];
RealType energy_tail = TailProp[LOCALENERGY];
scalars[SizeOfHamiltonians+11]( HeadProp[LOCALENERGY] ,uw);
scalars[SizeOfHamiltonians+12]( TailProp[LOCALENERGY] ,uw);
// int Rage(Reptile->Age);
// int Bage=Rage;
//
// // RealType tmpE=0.0;
// RealType tmpV=0.0;
// // RealType tmpF=0.0;
// // RealType localE=0.0;
// // KEconst = (*(Reptile->begin()))->Drift.size() * 1.5 * OneOverTau;
// for( MultiChain::iterator Bit = Reptile->begin();Bit != (Reptile->end());Bit++){
// // localE += 0.5*( (*Bit)->deltaRSquared[0] + (*Bit)->deltaRSquared[1]);
// // tmpF+= 0.5*(*Bit)->deltaRSquared[2];
// // tmpE+=(*Bit)->getPropertyBase(i)[LOCALENERGY];
// tmpV+=(*Bit)->getPropertyBase(i)[LOCALPOTENTIAL];
// Bage=min((*Bit)->stepmade,Bage);
// };
//
// // tmpF-=0.25*Reptile->back()->deltaRSquared[2];
// // tmpF-=0.25*Reptile->front()->deltaRSquared[2];
// // tmpE-=0.5*Reptile->back()->getPropertyBase(i)[LOCALENERGY];
// // tmpE-=0.5*Reptile->front()->getPropertyBase(i)[LOCALENERGY];
// tmpV-=0.5*Reptile->back()->getPropertyBase(i)[LOCALPOTENTIAL];
// tmpV-=0.5*Reptile->front()->getPropertyBase(i)[LOCALPOTENTIAL];
// tmpV *= -pNorm*Tau;
//
// // localE *= -0.5*OneOverTau*OneOverTau;
// // localE += KEconst* (Reptile->Last) + tmpF ;
// // localE += tmpE;
//
// scalars[SizeOfHamiltonians+1](tmpV,uw);
// scalars[SizeOfHamiltonians+2](eloc*tmpV,uw);
//
// scalars[SizeOfHamiltonians+4](Rage-Bage,1.0);
///This is the center bead energy using PIMC stuff.
// localE *= 1.0/(Reptile->Last);
// scalars[SizeOfHamiltonians+5]( localE ,uw);
int Rage(Reptile->Age);
int Bage=Rage;
RealType tmpV_head=0.0;
RealType tmpV_tail=0.0;
RealType tmpF=0.0;
int maxtouch=0;
MultiChain::iterator Bit = Reptile->begin();
MultiChain::iterator Lit = Reptile->end();
MultiChain::iterator Endit = Reptile->end();
Endit--;
//truncated version of estimator
Lit--;
for(int j=0 ; ( (j<truncLength[0]) && (Bit != Endit) ); Bit++,Lit--,j++) {
tmpV_head+= (*Bit)->getPropertyBase(i)[LOCALPOTENTIAL];
tmpV_tail+= (*Lit)->getPropertyBase(i)[LOCALPOTENTIAL];
if ((*Bit)->timesTouched>maxtouch) maxtouch = (*Bit)->timesTouched;
if ((*Bit)->stepmade < Bage) Bage = (*Bit)->stepmade;
};
RealType Ppref = (-pNorm*Tau);
RealType tmpVsum = (energy_tail*tmpV_head + energy_head*tmpV_tail)*Ppref;
scalars[SizeOfHamiltonians+3]((tmpV_head+tmpV_tail)*Ppref,uw);
scalars[SizeOfHamiltonians+4](0.0,uw);
scalars[SizeOfHamiltonians+5]( tmpVsum,uw);
//continue sum for comparison to truncated version
for( ; Bit != Endit; Bit++ ) {
tmpV_head+= (*Bit)->getPropertyBase(i)[LOCALPOTENTIAL];
// tmpV_tail+= (*Lit)->getPropertyBase(i)[LOCALPOTENTIAL];
if ((*Bit)->timesTouched>maxtouch) maxtouch = (*Bit)->timesTouched;
if ((*Bit)->stepmade < Bage) Bage = (*Bit)->stepmade;
};
RealType tmpV = tmpV_head*Ppref;
RealType tmpEVsum = 0.5*(energy_head + energy_tail)*tmpV;
scalars[SizeOfHamiltonians+1](tmpV,uw);
scalars[SizeOfHamiltonians+2](tmpEVsum,uw);
scalars[SizeOfHamiltonians+7](Rage-Bage,1.0);
scalars[SizeOfHamiltonians+8](maxtouch,1.0);
//calculate correlation between head energy and energy at some point in chain to truncate correctly
Bit= Reptile->begin();
ObsEvals+=1.0;
RealType Opf=1.0/ObsEvals;
for(int j=0; Bit != (Reptile->end()); Bit++,j++) {
ObsCont[j]+=(*Bit)->getPropertyBase(i)[LOCALENERGY];
ObsContAvg[j]=ObsCont[j]*Opf;
ObsCont2[j]+=(*Bit)->getPropertyBase(i)[LOCALPOTENTIAL];
ObsContAvg2[j]=ObsCont[j]*Opf;
};
int AC(-1);
RealType tmpE=1.0;
RealType Hac=HeadProp[LOCALENERGY]-ObsContAvg[0];
Bit = Reptile->begin();
Bit++;
for(int j=1; (Bit!=(Reptile->end()))&&(tmpE>=0.0) ; Bit++,j++) {
tmpE=Hac*( (*Bit)->getPropertyBase(i)[LOCALENERGY]-ObsContAvg[j] );
AC+=1;
};
scalars[SizeOfHamiltonians+13](AC,uw);
int AC2(-1);
tmpE= -1.0;
Bit = Reptile->begin();
if (Hac*((*Bit)->getPropertyBase(i)[LOCALPOTENTIAL]-ObsContAvg2[0]) >0) tmpE=1.0;
Bit++;
for(int j=1; (Bit!=(Reptile->end()))&&(tmpE>=0.0) ; Bit++,j++)
{
tmpE=Hac*( (*Bit)->getPropertyBase(i)[LOCALPOTENTIAL]-ObsContAvg2[j] );
AC2+=1;
}
scalars[SizeOfHamiltonians+14](AC2,uw);
scalars[SizeOfHamiltonians+15](CenProp[Findex+FirstHamiltonian],uw);
scalars[SizeOfHamiltonians+16](CenProp[Findex+1+FirstHamiltonian],uw);
}
}
void HFDHE2PolymerEstimator::accumulate(const MCWalkerConfiguration& W
, WalkerIterator first, WalkerIterator last, RealType wgt)
{
for(int i=0; i<NumCopies; i++)
{
RealType uw(Reptile->UmbrellaWeight[i]);
//Adding all parts from the Hamiltonian
RealType* restrict HeadProp(Reptile->front()->getPropertyBase(i));
RealType* restrict TailProp(Reptile->back()->getPropertyBase(i));
RealType eloc = 0.5*( HeadProp[LOCALENERGY] + TailProp[LOCALENERGY]);
scalars[0](eloc,uw);
for(int obsi=0; obsi<SizeOfHamiltonians ; obsi++)
{
scalars[obsi+1]( 0.5*( HeadProp[obsi+FirstHamiltonian] + TailProp[obsi+FirstHamiltonian]) , uw);
};
//Center Pressure
RealType* restrict CenProp(Reptile->center()->getPropertyBase(i));
scalars[SizeOfHamiltonians+5]( (2.0*eloc-2.0*CenProp[LOCALPOTENTIAL])*pNorm + CenProp[Pindex+1+FirstHamiltonian] ,uw);
int Rage(Reptile->Age);
int Bage=Rage;
RealType tmpV=0.0;
RealType tmpF=0.0;
// if (truncLength<0){
// for( MultiChain::iterator Bit = Reptile->begin();Bit != (Reptile->end());Bit++){
// tmpF+= (*Bit)->getPropertyBase(i)[Pindex+2+FirstHamiltonian];
// tmpV+=(*Bit)->getPropertyBase(i)[LOCALPOTENTIAL];
// Bage=min((*Bit)->stepmade,Bage);
// };
//
// tmpF-=0.5*Reptile->back()->getPropertyBase(i)[Pindex+2+FirstHamiltonian];
// tmpF-=0.5*Reptile->front()->getPropertyBase(i)[Pindex+2+FirstHamiltonian];
// tmpV-=0.5*Reptile->back()->getPropertyBase(i)[LOCALPOTENTIAL];
// tmpV-=0.5*Reptile->front()->getPropertyBase(i)[LOCALPOTENTIAL];
// tmpV *= -2.0*pNorm*Tau;
// tmpF *= Tau;
//
// scalars[SizeOfHamiltonians+1](tmpV+tmpF,uw);
// scalars[SizeOfHamiltonians+2](eloc*(tmpV+tmpF),uw);
// scalars[SizeOfHamiltonians+3](tmpV+tmpF,uw);
// scalars[SizeOfHamiltonians+4](eloc*(tmpV+tmpF),uw);
// } else {
int maxtouch=0;
MultiChain::iterator Bit = Reptile->begin();
MultiChain::iterator Lit = Reptile->end();
MultiChain::iterator Endit = Reptile->end();
Endit--;
//truncated version of estimator
Lit--;
for(int j=0 ; ( (j<truncLength) && (Bit != Endit) ); Bit++,Lit--,j++)
{
tmpF+= 0.5*(*Bit)->getPropertyBase(i)[Pindex+2+FirstHamiltonian];
tmpV+= 0.5*(*Bit)->getPropertyBase(i)[LOCALPOTENTIAL];
tmpF+= 0.5*(*Lit)->getPropertyBase(i)[Pindex+2+FirstHamiltonian];
tmpV+= 0.5*(*Lit)->getPropertyBase(i)[LOCALPOTENTIAL];
if ((*Bit)->timesTouched>maxtouch)
maxtouch = (*Bit)->timesTouched;
if ((*Bit)->stepmade < Bage)
Bage = (*Bit)->stepmade;
};
RealType tmpval = (tmpV*(-2.0*pNorm) + tmpF)*Tau;
scalars[SizeOfHamiltonians+3](tmpval,uw);
scalars[SizeOfHamiltonians+4](eloc*tmpval,uw);
//continue sum for comparison to truncated version
for( ; Bit != Endit; Bit++,Lit--)
{
tmpF+= 0.5*(*Bit)->getPropertyBase(i)[Pindex+2+FirstHamiltonian];
tmpV+= 0.5*(*Bit)->getPropertyBase(i)[LOCALPOTENTIAL];
tmpF+= 0.5*(*Lit)->getPropertyBase(i)[Pindex+2+FirstHamiltonian];
tmpV+= 0.5*(*Lit)->getPropertyBase(i)[LOCALPOTENTIAL];
if ((*Bit)->timesTouched>maxtouch)
maxtouch = (*Bit)->timesTouched;
if ((*Bit)->stepmade < Bage)
Bage = (*Bit)->stepmade;
};
tmpV *= -2.0*pNorm*Tau;
tmpF *= Tau;
scalars[SizeOfHamiltonians+1](tmpV+tmpF,uw);
scalars[SizeOfHamiltonians+2](eloc*(tmpV+tmpF),uw);
scalars[SizeOfHamiltonians+6](Rage-Bage,1.0);
scalars[SizeOfHamiltonians+7](maxtouch,1.0);
scalars[SizeOfHamiltonians+8](CenProp[LOCALPOTENTIAL] ,uw);
//calculate correlation between head energy and energy at some point in chain to truncate correctly
Bit= Reptile->begin();
ObsEvals+=1.0;
RealType Opf=1.0/ObsEvals;
for(int j=0; Bit != (Reptile->end()); Bit++,j++)
{
ObsCont[j]+=(*Bit)->getPropertyBase(i)[LOCALENERGY];
ObsContAvg[j]=ObsCont[j]*Opf;
ObsCont2[j]+=(*Bit)->getPropertyBase(i)[LOCALPOTENTIAL];
ObsContAvg2[j]=ObsCont[j]*Opf;
};
int AC(-1);
RealType tmpE=1.0;
RealType Hac=HeadProp[LOCALENERGY]-ObsContAvg[0];
Bit = Reptile->begin();
Bit++;
for(int j=1; (Bit!=(Reptile->end()))&&(tmpE>=0.0) ; Bit++,j++)
{
tmpE=Hac*( (*Bit)->getPropertyBase(i)[LOCALENERGY]-ObsContAvg[j] );
AC+=1;
};
scalars[SizeOfHamiltonians+9](AC,uw);
int AC2(-1);
tmpE= -1.0;
Bit = Reptile->begin();
if (Hac*((*Bit)->getPropertyBase(i)[LOCALPOTENTIAL]-ObsContAvg2[0]) >0)
tmpE=1.0;
Bit++;
for(int j=1; (Bit!=(Reptile->end()))&&(tmpE>=0.0) ; Bit++,j++)
{
tmpE=Hac*( (*Bit)->getPropertyBase(i)[LOCALPOTENTIAL]-ObsContAvg2[j] );
AC2+=1;
};
scalars[SizeOfHamiltonians+10](AC2,uw);
}
}
