Merge pull request QMCPACK#4939 from ye-luo/fix-hybridrep-complex

Fix hybridrep complex
amandadumi · Mar 8, 2024 · ab366c0 · ab366c0
2 parents fc5089c + aeaae91
commit ab366c0
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Showing 4 changed files with 4 additions and 10 deletions.
diff --git a/src/QMCWaveFunctions/BsplineFactory/HybridRepCenterOrbitals.h b/src/QMCWaveFunctions/BsplineFactory/HybridRepCenterOrbitals.h
@@ -708,7 +708,7 @@ class HybridRepCenterOrbitals
    * The batched algorthm forces the evaluation on the reference center and introduce some error.
    * In this case, the non-batched algorithm should be used.
    */
-  bool is_batched_safe(const VirtualParticleSet& VP) const
+  bool is_VP_batching_safe(const VirtualParticleSet& VP) const
   {
     const int center_idx = VP.refSourcePtcl;
     auto& myCenter       = AtomicCenters[Super2Prim[center_idx]];

diff --git a/src/QMCWaveFunctions/BsplineFactory/HybridRepCplx.h b/src/QMCWaveFunctions/BsplineFactory/HybridRepCplx.h
@@ -123,7 +123,7 @@ class HybridRepCplx : public SPLINEBASE, private HybridRepCenterOrbitals<typenam
                          const ValueVector& psiinv,
                          std::vector<ValueType>& ratios) override
   {
-    if (VP.isOnSphere())
+    if (VP.isOnSphere() && HYBRIDBASE::is_VP_batching_safe(VP))
     {
       // resize scratch space
       psi_AO.resize(psi.size());

diff --git a/src/QMCWaveFunctions/BsplineFactory/HybridRepReal.h b/src/QMCWaveFunctions/BsplineFactory/HybridRepReal.h
@@ -128,7 +128,7 @@ class HybridRepReal : public SPLINEBASE, private HybridRepCenterOrbitals<typenam
                          const ValueVector& psiinv,
                          std::vector<ValueType>& ratios) override
   {
-    if (VP.isOnSphere() && HYBRIDBASE::is_batched_safe(VP))
+    if (VP.isOnSphere() && HYBRIDBASE::is_VP_batching_safe(VP))
     {
       // resize scratch space
       psi_AO.resize(psi.size());

diff --git a/src/QMCWaveFunctions/Fermion/SlaterDet.h b/src/QMCWaveFunctions/Fermion/SlaterDet.h
@@ -23,12 +23,6 @@
 
 namespace qmcplusplus
 {
-// NOTE NOTE NOTE
-// template<bool backflow>
-//  class SlaterDet: public WaveFunctionComponent {}
-//     then change SlaterDet to SlaterDet<false>
-//     and SlaterDeterminantWithBackflow to SlaterDet<true>
-//     and remove all virtuals and inline them
 class TWFFastDerivWrapper;
 
 class SlaterDet : public WaveFunctionComponent
@@ -249,7 +243,7 @@ class SlaterDet : public WaveFunctionComponent
 
   std::unique_ptr<WaveFunctionComponent> makeClone(ParticleSet& tqp) const override;
 
-  virtual SPOSetPtr getPhi(int i = 0) { return Dets[i]->getPhi(); }
+  SPOSetPtr getPhi(int i = 0) { return Dets[i]->getPhi(); }
 
   void evaluateRatiosAlltoOne(ParticleSet& P, std::vector<ValueType>& ratios) override;