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Fix addFunc in DiffTwoBodyJastrowOrbital

This commit is contained in:
Ye Luo 2017-09-11 14:26:38 -05:00
parent a3b680d867
commit 2ecff33c02
1 changed files with 22 additions and 8 deletions
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30
src/QMCWaveFunctions/Jastrow/DiffTwoBodyJastrowOrbital.h
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@ -67,22 +67,36 @@ public:
void addFunc(int ia, int ib, FT* j)
{
if (ia==ib)
// make all pair terms equal to uu initially
// in case some terms are not provided explicitly
if(ia==ib)
{
if (ia==0)//first time, assign everything
if(ia==0)//first time, assign everything
{
int ij=0;
for (int ig=0; ig<NumGroups; ++ig)
for (int jg=0; jg<NumGroups; ++jg, ++ij)
if (F[ij]==0)
F[ij]=j;
for(int ig=0; ig<NumGroups; ++ig)
for(int jg=0; jg<NumGroups; ++jg, ++ij)
if(F[ij]==nullptr) F[ij]=j;
}
else
F[ia*NumGroups+ib]=j;
}
else
{
F[ia*NumGroups+ib]=j;
if (ia<ib)
if(NumPtcls==2)
{
// a very special case, 1 up + 1 down
// uu/dd was prevented by the builder
for(int ig=0; ig<NumGroups; ++ig)
for(int jg=0; jg<NumGroups; ++jg)
F[ig*NumGroups+jg]=j;
}
else
{
// generic case
F[ia*NumGroups+ib]=j;
F[ib*NumGroups+ia]=j;
}
}
std::stringstream aname;
aname<<ia<<ib;