void ThreeDimMomDist::updateDistribution(ParticleSet& PtclSet, TrialWaveFunction& Psi,
IndexType NumCycles) {
TinyVector<IndexType, 3> Indexes;
for (IndexType cycle = 0; cycle < NumCycles; cycle++) {
pcp->NewWalker();
PosType dr;
for (Indexes[0] = 0; Indexes[0] < NumPts[0]; Indexes[0]++) {
dr[1] = 0.0;
for (Indexes[1] = 0; Indexes[1] < NumPts[1]; Indexes[1]++) {
dr[2] = 0.0;
for (Indexes[2] = 0; Indexes[2] < NumPts[2]; Indexes[2]++) {
IndexType partToDisplace = (*pcp)();
PtclSet.makeMove(partToDisplace, dr);
if (Indexes[0] == 0 && Indexes[1] == 0 && Indexes[2] == 0) {
placeIntsInBin(Indexes, 1.0);
} else {
placeIntsInBin(Indexes, Psi.ratio(PtclSet, partToDisplace));
}
totalNumSamples++;
PtclSet.rejectMove(partToDisplace);
dr[2] += Spacing[2];
}
dr[1] += Spacing[1];
}
dr[0] += Spacing[0];
}
}
}
NonLocalECPComponent::RealType
NonLocalECPComponent::evaluate(ParticleSet& W, TrialWaveFunction& psi,int iat, vector<NonLocalData>& Txy) {
RealType esum=0.0;
//int iel=0;
for(int nn=myTable->M[iat],iel=0; nn<myTable->M[iat+1]; nn++,iel++){
register RealType r(myTable->r(nn));
if(r>Rmax) continue;
register RealType rinv(myTable->rinv(nn));
register PosType dr(myTable->dr(nn));
int txyCounter=Txy.size();
// Compute ratio of wave functions
for (int j=0; j < nknot ; j++){
PosType deltar(r*rrotsgrid_m[j]-dr);
PosType newpos(W.makeMove(iel,deltar));
psiratio[j]=psi.ratio(W,iel)*sgridweight_m[j];
W.rejectMove(iel);
//psi.rejectMove(iel);
//first, add a new NonLocalData with ratio
Txy.push_back(NonLocalData(iel,psiratio[j],deltar));
}
// Compute radial potential
for(int ip=0;ip< nchannel; ip++){
vrad[ip]=nlpp_m[ip]->splint(r)*wgt_angpp_m[ip];
}
// Compute spherical harmonics on grid
for (int j=0, jl=0; j<nknot ; j++){
RealType zz=dot(dr,rrotsgrid_m[j])*rinv;
// Forming the Legendre polynomials
lpol[0]=1.0;
RealType lpolprev=0.0;
for (int l=0 ; l< lmax ; l++){
//Not a big difference
//lpol[l+1]=(2*l+1)*zz*lpol[l]-l*lpolprev;
//lpol[l+1]/=(l+1);
lpol[l+1]=Lfactor1[l]*zz*lpol[l]-l*lpolprev;
lpol[l+1]*=Lfactor2[l];
lpolprev=lpol[l];
}
//for(int l=0; l <nchannel; l++,jl++) Amat[jl]=lpol[ angpp_m[l] ];
RealType lsum=0;
for(int l=0; l <nchannel; l++) lsum += vrad[l]*lpol[ angpp_m[l] ];
esum += Txy[txyCounter++].Weight *= lsum;
}
//BLAS::gemv(nknot, nchannel, &Amat[0], &psiratio[0], &wvec[0]);
//esum += BLAS::dot(nchannel, &vrad[0], &wvec[0]);
} /* end loop over electron */
return esum;
}
void RandomMomDist::updateDistribution(ParticleSet& PtclSet, TrialWaveFunction& Psi, IndexType NumSamples) {
pcp->NewWalker();
for (IndexType i = 0; i < NumSamples; i++) {
PosType dr = PtclSet.Lattice.toCart(PosType(Random(), Random(), Random()));
IndexType PtclToDisplace = (*pcp)();
PtclSet.makeMove(PtclToDisplace, dr);
ComplexType ratio = Psi.ratio(PtclSet, PtclToDisplace);
PtclSet.rejectMove(PtclToDisplace);
totalNumSamples++;
for (IndexType GVecNum = 0; GVecNum < GVectors.size(); GVecNum++) {
NofK[GVecNum] += ratio * exp(ComplexType(0,-1.0) * dot(GVectors[GVecNum], dr));
}
}
}
void AveragedOneDimMomDist::updateDistribution(ParticleSet& PtclSet, TrialWaveFunction& Psi,
IndexType NumCycles) {
IndexType targetNumSamples = totalNumSamples + NumCycles;
while(totalNumSamples < targetNumSamples) {
PosType dr;
for (IndexType i = 0; i < 3; i++) {
dr += Random() * PtclSet.Lattice.a(i);
}
RealType DispVecLength = std::sqrt(dot(dr, dr));
RealType FracDispVecLength = InvRsLatSize[0] * DispVecLength / 2.0;
IndexType PtclToDisplace = (*pcp)();
PtclSet.makeMove(PtclToDisplace, dr);
PlaceCloudInBin(FracDispVecLength, Psi.ratio(PtclSet, PtclToDisplace));
totalNumSamples++;
PtclSet.rejectMove(PtclToDisplace);
}
}
void OneDimMomDist::updateDistribution(ParticleSet& PtclSet, TrialWaveFunction& Psi,
IndexType NumCycles) {
for (IndexType cycle = 0; cycle < NumCycles; cycle++) {
pcp->NewWalker();
TinyVector<IndexType, 1> Indexes(0.0);
PosType dr(0,0,0);
placeIntsInBin(Indexes, 1.0);
totalNumSamples++;
for (Indexes[0] = 1; Indexes[0] < NumPts[0]; Indexes[0]++) {
dr[0] = dr[1] = dr[2] += Spacing[0];
// dr[0] += Spacing[0];
IndexType partToDisplace = (*pcp)();
PtclSet.makeMove(partToDisplace, dr);
placeIntsInBin(Indexes, Psi.ratio(PtclSet, partToDisplace));
totalNumSamples++;
PtclSet.rejectMove(partToDisplace);
}
}
}
/** evaluate the non-local potential of the iat-th ionic center
* @param W electron configuration
* @param iat ionic index
* @param psi trial wavefunction
* @param return the non-local component
*
* Currently, we assume that the ratio-only evaluation does not change the state
* of the trial wavefunction and do not call psi.rejectMove(ieL).
*/
NonLocalECPComponent::RealType
NonLocalECPComponent::evaluate(ParticleSet& W, int iat, TrialWaveFunction& psi) {
RealType esum=0.0;
for(int nn=myTable->M[iat],iel=0; nn<myTable->M[iat+1]; nn++,iel++){
register RealType r(myTable->r(nn));
if(r>Rmax) continue;
register RealType rinv(myTable->rinv(nn));
register PosType dr(myTable->dr(nn));
// Compute ratio of wave functions
for (int j=0; j < nknot ; j++){
PosType deltar(r*rrotsgrid_m[j]-dr);
W.makeMove(iel,deltar);
psiratio[j]=psi.ratio(W,iel)*sgridweight_m[j];
W.rejectMove(iel);
//psi.rejectMove(iel);
}
// Compute radial potential
//int k;
//RealType rfrac;
//nlpp_m[0]->locate(r,k,rfrac);
//for(int ip=0;ip< nchannel; ip++){
// vrad[ip]=nlpp_m[ip]->f(k,rfrac)*wgt_angpp_m[ip];
//}
for(int ip=0;ip< nchannel; ip++){
vrad[ip]=nlpp_m[ip]->splint(r)*wgt_angpp_m[ip];
}
// Compute spherical harmonics on grid
for (int j=0, jl=0; j<nknot ; j++){
RealType zz=dot(dr,rrotsgrid_m[j])*rinv;
// Forming the Legendre polynomials
lpol[0]=1.0;
RealType lpolprev=0.0;
for (int l=0 ; l< lmax ; l++){
//Not a big difference
//lpol[l+1]=(2*l+1)*zz*lpol[l]-l*lpolprev;
//lpol[l+1]/=(l+1);
lpol[l+1]=Lfactor1[l]*zz*lpol[l]-l*lpolprev;
lpol[l+1]*=Lfactor2[l];
lpolprev=lpol[l];
}
for(int l=0; l <nchannel; l++,jl++) Amat[jl]=lpol[ angpp_m[l] ];
}
if(nchannel==1) {
esum += vrad[0]*BLAS::dot(nknot, &Amat[0],&psiratio[0]);
} else {
BLAS::gemv(nknot, nchannel, &Amat[0], &psiratio[0], &wvec[0]);
esum += BLAS::dot(nchannel, &vrad[0], &wvec[0]);
}
////////////////////////////////////
//Original implmentation by S. C.
//const char TRANS('T');
//const int ione=1;
//const RealType one=1.0;
//const RealType zero=0.0;
//dgemv(TRANS,nknot,nchannel,one,&Amat[0],nknot,&psiratio[0],ione,zero,&wvec[0],ione);
//esum += ddot(nchannel,&vrad[0],ione,&wvec[0],ione);
////////////////////////////////////
//iel++;
} /* end loop over electron */
return esum;
}