From 0474a56f76c9370eb73a5345ca184faafd28ae31 Mon Sep 17 00:00:00 2001
From: Ye Luo <yeluo@anl.gov>
Date: Sat, 2 Mar 2024 22:04:24 -0600
Subject: [PATCH 1/3] Add QP batching safety check.

---
 src/QMCWaveFunctions/BsplineFactory/HybridRepCplx.h | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/QMCWaveFunctions/BsplineFactory/HybridRepCplx.h b/src/QMCWaveFunctions/BsplineFactory/HybridRepCplx.h
index 9d0c710981..50d47a2482 100644
--- 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_batched_safe(VP))
     {
       // resize scratch space
       psi_AO.resize(psi.size());

From 3a74feea3cbbafe52817692ec15a0d07d6ecdc24 Mon Sep 17 00:00:00 2001
From: Ye Luo <yeluo@anl.gov>
Date: Sat, 2 Mar 2024 22:05:37 -0600
Subject: [PATCH 2/3] Remove unused virital.

---
 src/QMCWaveFunctions/Fermion/SlaterDet.h | 8 +-------
 1 file changed, 1 insertion(+), 7 deletions(-)

diff --git a/src/QMCWaveFunctions/Fermion/SlaterDet.h b/src/QMCWaveFunctions/Fermion/SlaterDet.h
index 2e2eb642f4..b110828cf8 100644
--- 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;
 

From aeaae918a189280196c30e70714f0c0724aa9708 Mon Sep 17 00:00:00 2001
From: Ye Luo <yeluo@anl.gov>
Date: Sat, 2 Mar 2024 22:08:13 -0600
Subject: [PATCH 3/3] Rename a function.

---
 src/QMCWaveFunctions/BsplineFactory/HybridRepCenterOrbitals.h | 2 +-
 src/QMCWaveFunctions/BsplineFactory/HybridRepCplx.h           | 2 +-
 src/QMCWaveFunctions/BsplineFactory/HybridRepReal.h           | 2 +-
 3 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/QMCWaveFunctions/BsplineFactory/HybridRepCenterOrbitals.h b/src/QMCWaveFunctions/BsplineFactory/HybridRepCenterOrbitals.h
index d605250e89..425321d349 100644
--- 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
index 50d47a2482..92b07565c7 100644
--- 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() && 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/BsplineFactory/HybridRepReal.h b/src/QMCWaveFunctions/BsplineFactory/HybridRepReal.h
index 6cf5670cec..03e3a617f5 100644
--- 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());