RNDiracDeterminantBase::ValueType RNDiracDeterminantBase::alternateRatio(ParticleSet& P)
{
//returns psi_T/psi_G
for (int i=0, iat=FirstIndex; i<NumPtcls; i++, iat++)
{
P.G(iat) += myG_alternate(iat) - myG(iat);
P.L(iat) += myL_alternate(iat) - myL(iat);
}
RealType sgn = std::cos(alternatePhaseValue);
return sgn*std::exp(alternateLogValue-LogValue);
}
void
ThreeBodyGeminal::evaluateLogAndStore(ParticleSet& P)
{
GeminalBasis->evaluateForWalkerMove(P);
MatrixOperators::product(GeminalBasis->Y, Lambda, V);
Y=GeminalBasis->Y;
dY=GeminalBasis->dY;
d2Y=GeminalBasis->d2Y;
Uk=0.0;
LogValue=RealType();
for(int i=0; i< NumPtcls-1; i++)
{
const RealType* restrict yptr=GeminalBasis->Y[i];
for(int j=i+1; j<NumPtcls; j++)
{
RealType x= simd::dot(V[j],yptr,BasisSize);
LogValue += x;
Uk[i]+= x;
Uk[j]+= x;
}
}
for(int i=0; i<NumPtcls; i++)
{
const PosType* restrict dptr=GeminalBasis->dY[i];
const RealType* restrict d2ptr=GeminalBasis->d2Y[i];
const RealType* restrict vptr=V[0];
BasisSetType::GradType grad(0.0);
BasisSetType::ValueType lap(0.0);
for(int j=0; j<NumPtcls; j++, vptr+=BasisSize)
{
if(j==i)
{
dUk(i,j) = 0.0;
d2Uk(i,j)= 0.0;
}
else
{
grad+= (dUk(i,j) = simd::dot(vptr,dptr,BasisSize));
lap += (d2Uk(i,j)= simd::dot(vptr,d2ptr,BasisSize));
}
}
P.G(i)+=grad;
P.L(i)+=lap;
}
}
