Merge pull request #2180 from ye-luo/safer-DU

Make delayed update active only by request
QMCPACK · Jan 6, 2020 · bb9c57a · bb9c57a
2 parents 569f657 + cad12cb
commit bb9c57a
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Showing 48 changed files with 76 additions and 73 deletions.
diff --git a/src/QMCDrivers/CorrelatedSampling/CSVMCUpdatePbyP.cpp b/src/QMCDrivers/CorrelatedSampling/CSVMCUpdatePbyP.cpp
@@ -73,7 +73,7 @@ void CSVMCUpdatePbyP::advanceWalker(Walker_t& thisWalker, bool recompute)
             stucked = false;
             ++nAccept;
             for (int ipsi = 0; ipsi < nPsi; ipsi++)
-              Psi1[ipsi]->acceptMove(W, iat);
+              Psi1[ipsi]->acceptMove(W, iat, true);
 
             W.acceptMove(iat, true);
             //Now we update ratioIJ.

diff --git a/src/QMCDrivers/DMC/DMCBatched.cpp b/src/QMCDrivers/DMC/DMCBatched.cpp
@@ -263,7 +263,7 @@ void DMCBatched::advanceWalkers(const StateForThread& sft,
         }
       }
 
-      TrialWaveFunction::flex_acceptMove(twf_accept_list, elec_accept_list, iat);
+      TrialWaveFunction::flex_acceptMove(twf_accept_list, elec_accept_list, iat, true);
       TrialWaveFunction::flex_rejectMove(twf_reject_list, iat);
 
       ParticleSet::flex_acceptMove(elec_accept_list, iat, true);

diff --git a/src/QMCDrivers/DMC/DMCUpdatePbyPFast.cpp b/src/QMCDrivers/DMC/DMCUpdatePbyPFast.cpp
@@ -108,7 +108,7 @@ void DMCUpdatePbyPWithRejectionFast::advanceWalker(Walker_t& thisWalker, bool re
         if (RandomGen() < prob)
         {
           ++nAcceptTemp;
-          Psi.acceptMove(W, iat);
+          Psi.acceptMove(W, iat, true);
           W.acceptMove(iat, true);
           rr_accepted += rr;
           gf_acc *= prob; //accumulate the ratio

diff --git a/src/QMCDrivers/RMC/RMCUpdatePbyP.cpp b/src/QMCDrivers/RMC/RMCUpdatePbyP.cpp
@@ -179,7 +179,7 @@ void RMCUpdatePbyPWithDrift::advanceWalkersVMC()
         if (RandomGen() < prob)
         {
           ++nAcceptTemp;
-          Psi.acceptMove(W, iat);
+          Psi.acceptMove(W, iat, true);
           W.acceptMove(iat, true);
           rr_accepted += rr;
           gf_acc *= prob; //accumulate the ratio
@@ -310,7 +310,7 @@ void RMCUpdatePbyPWithDrift::advanceWalkersRMC()
         if (RandomGen() < prob)
         {
           ++nAcceptTemp;
-          Psi.acceptMove(W, iat);
+          Psi.acceptMove(W, iat, true);
           W.acceptMove(iat, true);
           rr_accepted += rr;
           gf_acc *= prob; //accumulate the ratio

diff --git a/src/QMCDrivers/VMC/SOVMCUpdatePbyP.cpp b/src/QMCDrivers/VMC/SOVMCUpdatePbyP.cpp
@@ -111,7 +111,7 @@ void SOVMCUpdatePbyP::advanceWalker(Walker_t& thisWalker, bool recompute)
         {
           moved = true;
           ++nAccept;
-          Psi.acceptMove(W, iat);
+          Psi.acceptMove(W, iat, true);
           W.acceptMove(iat, true);
         }
         else

diff --git a/src/QMCDrivers/VMC/VMCBatched.cpp b/src/QMCDrivers/VMC/VMCBatched.cpp
@@ -190,7 +190,7 @@ void VMCBatched::advanceWalkers(const StateForThread& sft,
             elec_reject_list.push_back(crowd.get_walker_elecs()[i_accept]);
           }
 
-        TrialWaveFunction::flex_acceptMove(twf_accept_list, elec_accept_list, iat);
+        TrialWaveFunction::flex_acceptMove(twf_accept_list, elec_accept_list, iat, true);
         TrialWaveFunction::flex_rejectMove(twf_reject_list, iat);
 
         ParticleSet::flex_acceptMove(elec_accept_list, iat, true);

diff --git a/src/QMCDrivers/VMC/VMCUpdatePbyP.cpp b/src/QMCDrivers/VMC/VMCUpdatePbyP.cpp
@@ -95,7 +95,7 @@ void VMCUpdatePbyP::advanceWalker(Walker_t& thisWalker, bool recompute)
         {
           moved = true;
           ++nAccept;
-          Psi.acceptMove(W, iat);
+          Psi.acceptMove(W, iat, true);
           W.acceptMove(iat, true);
         }
         else

diff --git a/src/QMCHamiltonians/NonLocalECPotential.cpp b/src/QMCHamiltonians/NonLocalECPotential.cpp
@@ -351,7 +351,7 @@ int NonLocalECPotential::makeNonLocalMovesPbyP(ParticleSet& P)
       {
         GradType grad_iat;
         Psi.calcRatioGrad(P, iat, grad_iat);
-        Psi.acceptMove(P, iat);
+        Psi.acceptMove(P, iat, true);
         P.acceptMove(iat);
         NonLocalMoveAccepted++;
       }
@@ -371,7 +371,7 @@ int NonLocalECPotential::makeNonLocalMovesPbyP(ParticleSet& P)
           if (P.makeMoveAndCheck(iat, oneTMove->Delta))
           {
             Psi.calcRatioGrad(P, iat, grad_iat);
-            Psi.acceptMove(P, iat);
+            Psi.acceptMove(P, iat, true);
             P.acceptMove(iat);
             NonLocalMoveAccepted++;
           }
@@ -401,7 +401,7 @@ int NonLocalECPotential::makeNonLocalMovesPbyP(ParticleSet& P)
           if (P.makeMoveAndCheck(iat, oneTMove->Delta))
           {
             Psi.calcRatioGrad(P, iat, grad_iat);
-            Psi.acceptMove(P, iat);
+            Psi.acceptMove(P, iat, true);
             // mark all affected electrons
             markAffectedElecs(P.getDistTable(myTableIndex), iat);
             P.acceptMove(iat);

diff --git a/src/QMCWaveFunctions/AGPDeterminant.cpp b/src/QMCWaveFunctions/AGPDeterminant.cpp
@@ -354,7 +354,7 @@ void AGPDeterminant::ratioDown(ParticleSet& P, int iat)
 
 /** move was accepted, update the real container
  */
-void AGPDeterminant::acceptMove(ParticleSet& P, int iat)
+void AGPDeterminant::acceptMove(ParticleSet& P, int iat, bool safe_to_delay)
 {
   LogValue += convertValueToLog(curRatio);
   //CurrentDet *= curRatio;

diff --git a/src/QMCWaveFunctions/AGPDeterminant.h b/src/QMCWaveFunctions/AGPDeterminant.h
@@ -74,7 +74,7 @@ class AGPDeterminant : public WaveFunctionComponent
 
   /** move was accepted, update the real container
    */
-  void acceptMove(ParticleSet& P, int iat);
+  void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false);
 
   /** move was rejected. copy the real container to the temporary to move on
    */

diff --git a/src/QMCWaveFunctions/ConstantOrbital.h b/src/QMCWaveFunctions/ConstantOrbital.h
@@ -39,7 +39,7 @@ class ConstantOrbital : public WaveFunctionComponent
     return 0.0;
   }
 
-  virtual void acceptMove(ParticleSet& P, int iat) override {}
+  virtual void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false) override {}
 
   virtual void restore(int iat) override {}
 

diff --git a/src/QMCWaveFunctions/ExampleHeComponent.h b/src/QMCWaveFunctions/ExampleHeComponent.h
@@ -48,7 +48,7 @@ class ExampleHeComponent : public WaveFunctionComponent
                            ParticleSet::ParticleGradient_t& G,
                            ParticleSet::ParticleLaplacian_t& L) override;
 
-  void acceptMove(ParticleSet& P, int iat) override {}
+  void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false) override {}
 
   void restore(int iat) override {}
 

diff --git a/src/QMCWaveFunctions/FDLRWfn.cpp b/src/QMCWaveFunctions/FDLRWfn.cpp
@@ -662,10 +662,10 @@ FDLRWfn::PsiValueType FDLRWfn::ratio(ParticleSet& P, int iat)
 /// \param[in]     iat      the id number of the moved particle
 ///
 ///////////////////////////////////////////////////////////////////////////////////////////////
-void FDLRWfn::acceptMove(ParticleSet& P, int iat)
+void FDLRWfn::acceptMove(ParticleSet& P, int iat, bool safe_to_delay)
 {
-  m_wfn_xpd->acceptMove(P, iat);
-  m_wfn_xmd->acceptMove(P, iat);
+  m_wfn_xpd->acceptMove(P, iat, safe_to_delay);
+  m_wfn_xmd->acceptMove(P, iat, safe_to_delay);
 
   LogValue += convertValueToLog(curRatio);
 

diff --git a/src/QMCWaveFunctions/FDLRWfn.h b/src/QMCWaveFunctions/FDLRWfn.h
@@ -200,7 +200,7 @@ class FDLRWfn : public WaveFunctionComponent
 
   PsiValueType ratio(ParticleSet& P, int iat);
 
-  void acceptMove(ParticleSet& P, int iat);
+  void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false);
 
   void restore(int iat);
 

diff --git a/src/QMCWaveFunctions/Fermion/DiracDeterminant.cpp b/src/QMCWaveFunctions/Fermion/DiracDeterminant.cpp
@@ -223,12 +223,14 @@ void DiracDeterminant<DU_TYPE>::mw_ratioGrad(const std::vector<WaveFunctionCompo
 /** move was accepted, update the real container
 */
 template<typename DU_TYPE>
-void DiracDeterminant<DU_TYPE>::acceptMove(ParticleSet& P, int iat)
+void DiracDeterminant<DU_TYPE>::acceptMove(ParticleSet& P, int iat, bool safe_to_delay)
 {
   const int WorkingIndex = iat - FirstIndex;
   LogValue += convertValueToLog(curRatio);
   UpdateTimer.start();
   updateEng.acceptRow(psiM, WorkingIndex, psiV);
+  if (!safe_to_delay)
+    updateEng.updateInvMat(psiM);
   // invRow becomes invalid after accepting a move
   invRow_id = -1;
   if (UpdateMode == ORB_PBYP_PARTIAL)

diff --git a/src/QMCWaveFunctions/Fermion/DiracDeterminant.h b/src/QMCWaveFunctions/Fermion/DiracDeterminant.h
@@ -122,14 +122,14 @@ class DiracDeterminant : public DiracDeterminantBase
 
   /** move was accepted, update the real container
    */
-  void acceptMove(ParticleSet& P, int iat) override;
+  void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false) override;
 
   void mw_acceptMove(const std::vector<WaveFunctionComponent*>& WFC_list,
                      const std::vector<ParticleSet*>& P_list,
-                     int iat) override
+                     int iat, bool safe_to_delay = false) override
   {
     for (int iw = 0; iw < WFC_list.size(); iw++)
-      WFC_list[iw]->acceptMove(*P_list[iw], iat);
+      WFC_list[iw]->acceptMove(*P_list[iw], iat, safe_to_delay);
   }
 
   void completeUpdates() override;

diff --git a/src/QMCWaveFunctions/Fermion/DiracDeterminantCUDA.h b/src/QMCWaveFunctions/Fermion/DiracDeterminantCUDA.h
@@ -157,7 +157,7 @@ class DiracDeterminantCUDA : public DiracDeterminantBase
     APP_ABORT("Calling DiracDeterminantCUDA::evaluateLog is illegal!");
   }
 
-  void acceptMove(ParticleSet& P, int iat) { APP_ABORT("Calling DiracDeterminantCUDA::acceptMove is illegal!"); }
+  void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false) { APP_ABORT("Calling DiracDeterminantCUDA::acceptMove is illegal!"); }
 
   void restore(int iat) { APP_ABORT("Calling DiracDeterminantCUDA::restore is illegal!"); }
 

diff --git a/src/QMCWaveFunctions/Fermion/DiracDeterminantWithBackflow.cpp b/src/QMCWaveFunctions/Fermion/DiracDeterminantWithBackflow.cpp
@@ -567,7 +567,7 @@ DiracDeterminantWithBackflow::LogValueType DiracDeterminantWithBackflow::evaluat
 
 /** move was accepted, update the real container
 */
-void DiracDeterminantWithBackflow::acceptMove(ParticleSet& P, int iat)
+void DiracDeterminantWithBackflow::acceptMove(ParticleSet& P, int iat, bool safe_to_delay)
 {
   LogValue += convertValueToLog(curRatio);
   UpdateTimer.start();

diff --git a/src/QMCWaveFunctions/Fermion/DiracDeterminantWithBackflow.h b/src/QMCWaveFunctions/Fermion/DiracDeterminantWithBackflow.h
@@ -123,7 +123,7 @@ class DiracDeterminantWithBackflow : public DiracDeterminantBase
 
   /** move was accepted, update the real container
    */
-  void acceptMove(ParticleSet& P, int iat);
+  void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false);
 
   /** move was rejected. copy the real container to the temporary to move on
    */

diff --git a/src/QMCWaveFunctions/Fermion/MultiDiracDeterminant.cpp b/src/QMCWaveFunctions/Fermion/MultiDiracDeterminant.cpp
@@ -255,7 +255,7 @@ void MultiDiracDeterminant::copyFromBuffer(ParticleSet& P, WFBufferType& buf)
 
 /** move was accepted, update the real container
 */
-void MultiDiracDeterminant::acceptMove(ParticleSet& P, int iat)
+void MultiDiracDeterminant::acceptMove(ParticleSet& P, int iat, bool safe_to_delay)
 {
   WorkingIndex = iat - FirstIndex;
   switch (UpdateMode)

diff --git a/src/QMCWaveFunctions/Fermion/MultiDiracDeterminant.h b/src/QMCWaveFunctions/Fermion/MultiDiracDeterminant.h
@@ -155,7 +155,7 @@ class MultiDiracDeterminant : public WaveFunctionComponent
 
   /** move was accepted, update the real container
    */
-  void acceptMove(ParticleSet& P, int iat);
+  void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false);
 
   /** move was rejected. copy the real container to the temporary to move on
    */

diff --git a/src/QMCWaveFunctions/Fermion/MultiSlaterDeterminant.cpp b/src/QMCWaveFunctions/Fermion/MultiSlaterDeterminant.cpp
@@ -393,7 +393,7 @@ WaveFunctionComponent::PsiValueType MultiSlaterDeterminant::ratio(ParticleSet& P
   }
 }
 
-void MultiSlaterDeterminant::acceptMove(ParticleSet& P, int iat)
+void MultiSlaterDeterminant::acceptMove(ParticleSet& P, int iat, bool safe_to_delay)
 {
   // this should depend on the type of update, ratio / ratioGrad
   // for now is incorrect fot ratio(P,iat,dG,dL) updates

diff --git a/src/QMCWaveFunctions/Fermion/MultiSlaterDeterminant.h b/src/QMCWaveFunctions/Fermion/MultiSlaterDeterminant.h
@@ -95,7 +95,7 @@ class MultiSlaterDeterminant : public WaveFunctionComponent
   virtual GradType evalGrad(ParticleSet& P, int iat);
   virtual PsiValueType ratioGrad(ParticleSet& P, int iat, GradType& grad_iat);
   virtual PsiValueType ratio(ParticleSet& P, int iat);
-  virtual void acceptMove(ParticleSet& P, int iat);
+  virtual void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false);
   virtual void restore(int iat);
 
   virtual void registerData(ParticleSet& P, WFBufferType& buf);

diff --git a/src/QMCWaveFunctions/Fermion/MultiSlaterDeterminantFast.cpp b/src/QMCWaveFunctions/Fermion/MultiSlaterDeterminantFast.cpp
@@ -377,7 +377,7 @@ WaveFunctionComponent::PsiValueType MultiSlaterDeterminantFast::ratio(ParticleSe
   return curRatio;
 }
 
-void MultiSlaterDeterminantFast::acceptMove(ParticleSet& P, int iat)
+void MultiSlaterDeterminantFast::acceptMove(ParticleSet& P, int iat, bool safe_to_delay)
 {
   // this should depend on the type of update, ratio / ratioGrad
   // for now is incorrect fot ratio(P,iat,dG,dL) updates
@@ -390,7 +390,7 @@ void MultiSlaterDeterminantFast::acceptMove(ParticleSet& P, int iat)
   psiCurrent *= curRatio;
   curRatio = 1.0;
 
-  Dets[iat >= nels_up]->acceptMove(P, iat);
+  Dets[iat >= nels_up]->acceptMove(P, iat, safe_to_delay);
   //Dets[DetID[iat]]->acceptMove(P,iat);
 
   AccRejTimer.stop();

diff --git a/src/QMCWaveFunctions/Fermion/MultiSlaterDeterminantFast.h b/src/QMCWaveFunctions/Fermion/MultiSlaterDeterminantFast.h
@@ -118,7 +118,7 @@ class MultiSlaterDeterminantFast : public WaveFunctionComponent
     APP_ABORT(" Need to implement MultiSlaterDeterminantFast::evaluateRatiosAlltoOne. \n");
   }
 
-  void acceptMove(ParticleSet& P, int iat) override;
+  void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false) override;
   void restore(int iat) override;
 
   void registerData(ParticleSet& P, WFBufferType& buf) override;

diff --git a/src/QMCWaveFunctions/Fermion/MultiSlaterDeterminantWithBackflow.cpp b/src/QMCWaveFunctions/Fermion/MultiSlaterDeterminantWithBackflow.cpp
@@ -355,7 +355,7 @@ WaveFunctionComponent::PsiValueType MultiSlaterDeterminantWithBackflow::ratio(Pa
   }
 }
 
-void MultiSlaterDeterminantWithBackflow::acceptMove(ParticleSet& P, int iat)
+void MultiSlaterDeterminantWithBackflow::acceptMove(ParticleSet& P, int iat, bool safe_to_delay)
 {
   // this should depend on the type of update, ratio / ratioGrad
   // for now is incorrect fot ratio(P,iat,dG,dL) updates

diff --git a/src/QMCWaveFunctions/Fermion/MultiSlaterDeterminantWithBackflow.h b/src/QMCWaveFunctions/Fermion/MultiSlaterDeterminantWithBackflow.h
@@ -65,7 +65,7 @@ class MultiSlaterDeterminantWithBackflow : public MultiSlaterDeterminant
   GradType evalGrad(ParticleSet& P, int iat);
   PsiValueType ratioGrad(ParticleSet& P, int iat, GradType& grad_iat);
   PsiValueType ratio(ParticleSet& P, int iat);
-  void acceptMove(ParticleSet& P, int iat);
+  void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false);
   void restore(int iat);
 
   void registerData(ParticleSet& P, WFBufferType& buf);

diff --git a/src/QMCWaveFunctions/Fermion/SlaterDet.h b/src/QMCWaveFunctions/Fermion/SlaterDet.h
@@ -162,9 +162,9 @@ class SlaterDet : public WaveFunctionComponent
     Dets[det_id]->mw_restore(extract_Det_list(WFC_list, det_id), iat);
   }
 
-  virtual inline void acceptMove(ParticleSet& P, int iat) override
+  virtual inline void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false) override
   {
-    Dets[getDetID(iat)]->acceptMove(P, iat);
+    Dets[getDetID(iat)]->acceptMove(P, iat, safe_to_delay);
 
     LogValue = 0.0;
     for (int i = 0; i < Dets.size(); ++i)
@@ -173,7 +173,7 @@ class SlaterDet : public WaveFunctionComponent
 
   virtual void mw_acceptMove(const std::vector<WaveFunctionComponent*>& WFC_list,
                              const std::vector<ParticleSet*>& P_list,
-                             int iat) override
+                             int iat, bool safe_to_delay = false) override
   {
     constexpr RealType czero(0);
 
@@ -185,7 +185,7 @@ class SlaterDet : public WaveFunctionComponent
       const std::vector<WaveFunctionComponent*> Det_list(extract_Det_list(WFC_list, i));
 
       if (i == getDetID(iat))
-        Dets[i]->mw_acceptMove(Det_list, P_list, iat);
+        Dets[i]->mw_acceptMove(Det_list, P_list, iat, safe_to_delay);
 
       for (int iw = 0; iw < WFC_list.size(); iw++)
         WFC_list[iw]->LogValue += Det_list[iw]->LogValue;

diff --git a/src/QMCWaveFunctions/Fermion/SlaterDetWithBackflow.h b/src/QMCWaveFunctions/Fermion/SlaterDetWithBackflow.h
@@ -119,7 +119,7 @@ class SlaterDetWithBackflow : public SlaterDet
     return GradType();
   }
 
-  inline void acceptMove(ParticleSet& P, int iat)
+  inline void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false)
   {
     BFTrans->acceptMove(P, iat);
     for (int i = 0; i < Dets.size(); i++)

diff --git a/src/QMCWaveFunctions/Jastrow/CountingJastrow.h b/src/QMCWaveFunctions/Jastrow/CountingJastrow.h
@@ -380,7 +380,7 @@ class CountingJastrow : public WaveFunctionComponent
     return std::exp(static_cast<PsiValueType>(Jval_t - Jval));
   }
 
-  void acceptMove(ParticleSet& P, int iat)
+  void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false)
   {
     C->acceptMove(P, iat);
     // update values for C, FC to those at proposed position

diff --git a/src/QMCWaveFunctions/Jastrow/J1OrbitalSoA.h b/src/QMCWaveFunctions/Jastrow/J1OrbitalSoA.h
@@ -315,7 +315,7 @@ struct J1OrbitalSoA : public WaveFunctionComponent
   inline void restore(int iat) {}
 
   /** Accpted move. Update Vat[iat],Grad[iat] and Lap[iat] */
-  void acceptMove(ParticleSet& P, int iat)
+  void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false)
   {
     if (UpdateMode == ORB_PBYP_RATIO)
     {

diff --git a/src/QMCWaveFunctions/Jastrow/J2OrbitalSoA.h b/src/QMCWaveFunctions/Jastrow/J2OrbitalSoA.h
@@ -262,7 +262,7 @@ class J2OrbitalSoA : public WaveFunctionComponent
 
   PsiValueType ratioGrad(ParticleSet& P, int iat, GradType& grad_iat);
 
-  void acceptMove(ParticleSet& P, int iat);
+  void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false);
   inline void restore(int iat) {}
 
   /** compute G and L after the sweep
@@ -548,7 +548,7 @@ typename J2OrbitalSoA<FT>::PsiValueType J2OrbitalSoA<FT>::ratioGrad(ParticleSet&
 }
 
 template<typename FT>
-void J2OrbitalSoA<FT>::acceptMove(ParticleSet& P, int iat)
+void J2OrbitalSoA<FT>::acceptMove(ParticleSet& P, int iat, bool safe_to_delay)
 {
   // get the old u, du, d2u
   const auto& d_table = P.getDistTable(my_table_ID_);

diff --git a/src/QMCWaveFunctions/Jastrow/JeeIOrbitalSoA.h b/src/QMCWaveFunctions/Jastrow/JeeIOrbitalSoA.h
@@ -480,7 +480,7 @@ class JeeIOrbitalSoA : public WaveFunctionComponent
 
   inline void restore(int iat) {}
 
-  void acceptMove(ParticleSet& P, int iat)
+  void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false)
   {
     const DistanceTableData& eI_table = P.getDistTable(ei_Table_ID_);
     const DistanceTableData& ee_table = P.getDistTable(ee_Table_ID_);

diff --git a/src/QMCWaveFunctions/Jastrow/OneBodyJastrowOrbital.h b/src/QMCWaveFunctions/Jastrow/OneBodyJastrowOrbital.h
@@ -386,7 +386,7 @@ class OneBodyJastrowOrbital : public WaveFunctionComponent
 
   inline void restore(int iat) {}
 
-  void acceptMove(ParticleSet& P, int iat)
+  void acceptMove(ParticleSet& P, int iat, bool safe_to_delay = false)
   {
     LogValue += U[iat] - curVal;
     U[iat]   = curVal;