Merge pull request #198 from ye-luo/fix-cuda-j2

Fix CUDA J2 in 1 up + 1 down electron case.
QMCPACK · May 2, 2017 · e88e20f · e88e20f
2 parents 5546568 + 0f62e62
commit e88e20f
Showing 1 changed file with 14 additions and 2 deletions.
diff --git a/src/QMCWaveFunctions/Jastrow/TwoBodyJastrowOrbitalBspline.cpp b/src/QMCWaveFunctions/Jastrow/TwoBodyJastrowOrbitalBspline.cpp
@@ -81,8 +81,20 @@ TwoBodyJastrowOrbitalBspline::addFunc(int ia, int ib, FT* j)
   }
   else
   {
-    GPUSplines[ia*NumGroups+ib]=newSpline;
-    GPUSplines[ib*NumGroups+ia]=newSpline;
+    if(PtclRef.R.size()==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)
+          GPUSplines[ig*NumGroups+jg]=newSpline;
+    }
+    else
+    {
+      // generic case
+      GPUSplines[ia*NumGroups+ib]=newSpline;
+      GPUSplines[ib*NumGroups+ia]=newSpline;
+    }
   }
 }