Merge pull request #272 from ye-luo/fix-LiH-x

Fix LiH x-point bug.
QMCPACK · Jun 19, 2017 · 0fe7eb8 · 0fe7eb8
2 parents 4f11bce + e094f39
commit 0fe7eb8
Showing 1 changed file with 4 additions and 2 deletions.
diff --git a/src/QMCWaveFunctions/EinsplineSetBuilder_createSPOs.cpp b/src/QMCWaveFunctions/EinsplineSetBuilder_createSPOs.cpp
@@ -157,12 +157,12 @@ EinsplineSetBuilder::createSPOSetFromXML(xmlNodePtr cur)
   else
     NewOcc=false;
 #if defined(QMC_CUDA)
-  app_log() << "\t  QMC_CUDA=1 Overwriting the precision of the einspline storage on the host.\n";
+  app_log() << "\t  QMC_CUDA=1 Overwriting the einspline storage on the host to double precision.\n";
   spo_prec="double"; //overwrite
   truncate="no"; //overwrite
 #endif
 #if defined(MIXED_PRECISION)
-  app_log() << "\t  MIXED_PRECISION=1 Overwriting the precision of the einspline storage.\n";
+  app_log() << "\t  MIXED_PRECISION=1 Overwriting the einspline storage to single precision.\n";
   spo_prec="single"; //overwrite
 #endif
   H5OrbSet aset(H5FileName, spinSet, numOrbs);
@@ -347,6 +347,8 @@ EinsplineSetBuilder::createSPOSetFromXML(xmlNodePtr cur)
     else
       temp_OrbitalSet = new EinsplineSetExtended<double>;
     MixedSplineReader->export_MultiSpline(&(temp_OrbitalSet->MultiSpline));
+    //set the flags for anti periodic boundary conditions
+    temp_OrbitalSet->HalfG = dynamic_cast<SplineAdoptorBase<double,3> *>(OrbitalSet)->HalfG;
     new_OrbitalSet = temp_OrbitalSet;
   }
   else