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Hopefully fixed parameter derivative evaluation for BsplineFunctor. 

git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2545 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Ken Esler 2008-03-25 21:08:02 +00:00
parent 315a242c60
commit 0d60666ab2
1 changed files with 50 additions and 0 deletions
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50
src/QMCWaveFunctions/Jastrow/BsplineFunctor.h
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@ -30,6 +30,9 @@ namespace qmcplusplus {
std::string elementType, pairType;
std::vector<double> SplineCoefs;
// Stores the derivatives w.r.t. SplineCoefs
// of the u, du/dr, and d2u/dr2
std::vector<TinyVector<real_type,3> > SplineDerivs;
std::vector<double> Parameters;
std::vector<std::string> ParameterNames;
double Rcut, DeltaR, DeltaRInv;
@ -52,6 +55,7 @@ namespace qmcplusplus {
Parameters.resize(n);
SplineCoefs.resize(numCoefs);
SplineDerivs.resize(numCoefs);
}
void reset()
@ -151,6 +155,52 @@ namespace qmcplusplus {
}
inline bool
evaluate (real_type r, vector<TinyVector<real_type,3> >& derivs)
{
if (r >= Rcut)
return false;
r *= DeltaRInv;
double ipart, t;
t = modf (r, &ipart);
int i = (int) ipart;
double tp[4];
tp[0] = t*t*t; tp[1] = t*t; tp[2] = t; tp[3] = 1.0;
// d/dp_i u(r)
SplineDerivs[i+0][0] = A[ 0]*tp[0] + A[ 1]*tp[1] + A[ 2]*tp[2] + A[ 3]*tp[3];
SplineDerivs[i+1][0] = A[ 4]*tp[0] + A[ 5]*tp[1] + A[ 6]*tp[2] + A[ 7]*tp[3];
SplineDerivs[i+2][0] = A[ 8]*tp[0] + A[ 9]*tp[1] + A[10]*tp[2] + A[11]*tp[3];
SplineDerivs[i+3][0] = A[12]*tp[0] + A[13]*tp[1] + A[14]*tp[2] + A[15]*tp[3];
// d/dp_i du/dr
SplineDerivs[i+0][1] = DeltaRInv * (dA[ 1]*tp[1] + dA[ 2]*tp[2] + dA[ 3]*tp[3]);
SplineDerivs[i+1][1] = DeltaRInv * (dA[ 5]*tp[1] + dA[ 6]*tp[2] + dA[ 7]*tp[3]);
SplineDerivs[i+2][1] = DeltaRInv * (dA[ 9]*tp[1] + dA[10]*tp[2] + dA[11]*tp[3]);
SplineDerivs[i+3][1] = DeltaRInv * (dA[13]*tp[1] + dA[14]*tp[2] + dA[15]*tp[3]);
// d/dp_i d2u/dr2
SplineDerivs[i+0][2] = DeltaRInv * DeltaRInv * (d2A[ 2]*tp[2] + d2A[ 3]*tp[3]);
SplineDerivs[i+1][2] = DeltaRInv * DeltaRInv * (d2A[ 6]*tp[2] + d2A[ 7]*tp[3])
SplineDerivs[i+2][2] = DeltaRInv * DeltaRInv * (d2A[10]*tp[2] + d2A[11]*tp[3]);
SplineDerivs[i+3][2] = DeltaRInv * DeltaRInv * (d2A[14]*tp[2] + d2A[15]*tp[3]);
if (i == 0)
for (int j=0; j<3; j++) {
derivs[0][j] = SplineDerivs[1][j];
derivs[1][j] = SplineDerivs[0][j] + SplineDerivs[2][j];
derivs[2][j] = SplineDerivs[3][j];
derivs[3][j] = SplineDerivs[4][j];
}
else
for (int n=1; n<i+4; n++)
for (int j=0; j<3; j++)
derivs[n-1][j] = SplineDerivs[n][j];
return true;
}
inline real_type f(real_type r) {
if(r>Rcut) return 0.0;
return evaluate (r);