VMCUpdatePbyP::RealType VMCUpdatePbyP::advanceWalkerForEE(Walker_t& w1, vector<PosType>& dR, vector<int>& iats, vector<int>& rs, vector<RealType>& ratios)
{
Walker_t::Buffer_t& w_buffer(w1.DataSet);
W.loadWalker(w1,true);
Psi.copyFromBuffer(W,w_buffer);
vector<RealType> runningratio(3,1.0);
int sh(0);
int nshells(ratios.size()/3);
vector<RealType> orb_ratios;
// accumulate ratios on the way there
for(int itz(0); itz<(iats.size()-1); itz++)
{
int iat=iats[itz];
W.makeMove(iat,dR[itz]);
RealType ratio = Psi.ratioVector(W,iat,orb_ratios);
runningratio[0]*=ratio;
runningratio[1]*=orb_ratios[0];
runningratio[2]*=ratio/orb_ratios[0];
W.acceptMove(iat);
Psi.acceptMove(W,iat);
while(itz+1==rs[sh])
{
ratios[sh]=runningratio[0];
ratios[nshells+sh]=runningratio[1];
ratios[nshells*2+sh++]=runningratio[2];
}
}
//we get to reject the last move
{
int iat=iats[iats.size()-1];
W.makeMove(iat,dR[iats.size()-1]);
RealType ratio = Psi.ratioVector(W,iat,orb_ratios);
runningratio[0]*=ratio;
runningratio[1]*=orb_ratios[0];
runningratio[2]*=ratio/orb_ratios[0];
W.rejectMove(iat);
Psi.rejectMove(iat);
while(nshells*2+sh < ratios.size())
{
ratios[sh]=runningratio[0];
ratios[nshells+sh]=runningratio[1];
ratios[nshells*2+sh++]=runningratio[2];
}
}
// put the particles back
for(int itz(0); itz<iats.size(); itz++)
dR[itz]*=-1;
for(int itz(iats.size()-2); itz>=0; itz--)
{
int iat=iats[itz];
W.makeMove(iat,dR[itz]);
RealType ratio = Psi.ratio(W,iat);
W.acceptMove(iat);
Psi.acceptMove(W,iat);
}
// Psi.updateBuffer(W,w_buffer,false);
// W.saveWalker(thisWalker);
return runningratio[0];
}
/* wrapper for R */
void R_runningratio(int *n, double *pos, double *numerator, double *denominator,
int *n_result, double *resultpos, double *result, double *window)
{
runningratio(*n, pos, numerator, denominator, *n_result, resultpos, result, *window);
}
