Add update_source function to update internal data after a particleset is

updated, e.g., when ions are moved.



git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5915 e5b18d87-469d-4833-9cc0-8cdfa06e9491

src/QMCHamiltonians/CoulombPBCAA.cpp

@@ -28,6 +28,10 @@ CoulombPBCAA::CoulombPBCAA(ParticleSet& ref, bool active,
   ComputeForces(computeForces), ForceBase(ref,ref)
 {
   ReportEngine PRE("CoulombPBCAA","CoulombPBCAA");
+
+  //save source tag
+  SourceID=ref.tag();
+
   //create a distance table: just to get the table name
   DistanceTableData *d_aa = DistanceTable::add(ref);
   PtclRefName=d_aa->Name;
@@ -38,21 +42,22 @@ CoulombPBCAA::CoulombPBCAA(ParticleSet& ref, bool active,
   if(!is_active)
   {
     d_aa->evaluate(ref);
-    RealType eL(0.0), eS(0.0);
-    if (computeForces)
-    {
-      forces = 0.0;
-      eS=evalSRwithForces(ref);
-      // 1.3978248322
-      eL=evalLRwithForces(ref);
-      // 2.130267378
-    }
-    else
-    {
-      eL=evalLR(ref);
-      eS=evalSR(ref);
-    }
-    NewValue=Value = eL+eS+myConst;
+    update_source(ref);
+    //RealType eL(0.0), eS(0.0);
+    //if (computeForces)
+    //{
+    //  forces = 0.0;
+    //  eS=evalSRwithForces(ref);
+    //  // 1.3978248322
+    //  eL=evalLRwithForces(ref);
+    //  // 2.130267378
+    //}
+    //else
+    //{
+    //  eL=evalLR(ref);
+    //  eS=evalSR(ref);
+    //}
+    //NewValue=Value = eL+eS+myConst;
     //app_log() << "  Fixed Coulomb potential for " << ref.getName();
     //app_log() << "\n    e-e Madelung Const. =" << MC0
     //          << "\n    Vtot     =" << Value << endl;
@@ -71,6 +76,26 @@ void CoulombPBCAA::addObservables(PropertySetType& plist, BufferType& collectabl
     addObservablesF(plist);
 }
 
+void CoulombPBCAA::update_source(ParticleSet& s)
+{
+  if(s.tag() == SourceID || s.parent() == SourceID)
+  {
+    RealType eL(0.0), eS(0.0);
+    if (ComputeForces)
+    {
+      forces = 0.0;
+      eS=evalSRwithForces(s);
+      eL=evalLRwithForces(s);
+    }
+    else
+    {
+      eL=evalLR(s);
+      eS=evalSR(s);
+    }
+    NewValue=Value = eL+eS+myConst;
+  }
+}
+
 void CoulombPBCAA::resetTargetParticleSet(ParticleSet& P)
 {
   if(is_active)

src/QMCHamiltonians/CoulombPBCAA.h

@@ -40,6 +40,7 @@ struct CoulombPBCAA: public QMCHamiltonianBase, public ForceBase
 
   bool is_active;
   bool FirstTime;
+  int SourceID;
   int NumSpecies;
   int ChargeAttribIndx;
   int MemberAttribIndx;
@@ -70,6 +71,8 @@ struct CoulombPBCAA: public QMCHamiltonianBase, public ForceBase
 
   Return_t evaluate(ParticleSet& P);
 
+  void update_source(ParticleSet& s);
+
   inline Return_t evaluate(ParticleSet& P, vector<NonLocalData>& Txy)
   {
     return evaluate(P);

src/QMCHamiltonians/CoulombPotential.h

@@ -89,6 +89,14 @@ struct CoulombPotential: public QMCHamiltonianBase
 
   ~CoulombPotential() { }
 
+  void update_source(ParticleSet& s)
+  {
+    if(myTableIndex == 0 && (s.tag() == PtclA->tag() || s.parent() == PtclA->tag()))
+    {
+      Value=evaluateAA(s.DistTables[myTableIndex],s.Z.first_address());
+    }
+  }
+
   inline Return_t evaluate(ParticleSet& P)
   {
     if(is_active)

src/QMCHamiltonians/QMCHamiltonian.cpp

@@ -108,6 +108,13 @@ QMCHamiltonian::addOperator(QMCHamiltonianBase* h, const string& aname, bool phy
 //{
 //  return false;
 //}
+void QMCHamiltonian::update_source(ParticleSet& s)
+{
+  for(int i=0; i<H.size(); ++i)
+    H[i]->update_source(s);
+  for(int i=0; i<auxH.size(); ++i)
+    auxH[i]->update_source(s);
+}
 
 /** add a number of properties to the ParticleSet
  * @param P ParticleSet to which multiple columns to be added

src/QMCHamiltonians/QMCHamiltonian.h

@@ -151,6 +151,7 @@ public:
 //       KineticEnergy=LocalEnergy-first[LOCALPOTENTIAL];
     std::copy(first+myIndex,first+myIndex+Observables.size(),Observables.begin());
   }
+  void update_source(ParticleSet& s);
 
   ////return the LocalEnergy \f$=\sum_i H^{qmc}_{i}\f$
   inline Return_t getLocalEnergy()

src/QMCHamiltonians/QMCHamiltonianBase.h

@@ -188,6 +188,13 @@ struct QMCHamiltonianBase: public QMCTraits
   }
   virtual Return_t evaluate(ParticleSet& P, vector<NonLocalData>& Txy) = 0;
 
+  /** update data associated with a particleset
+   * @param s source particle set
+   *
+   * Default implementation does nothing. Only A-A interactions for s needs to implement its own method.
+   */
+  virtual void update_source(ParticleSet& s) { }
+
   /*@{
    * @brief Functions to handle particle-by-particle move
    *