change SOECPComponent variables to follow standards

src/QMCHamiltonians/ECPComponentBuilder.2.cpp

@@ -135,7 +135,7 @@ void ECPComponentBuilder::buildSemiLocalAndLocal(std::vector<xmlNodePtr>& semiPt
   // we may not know which one is local yet.
 
   std::vector<int> angList;
-  std::vector<int> angListSO;      //For spin-orbit, if it exists
+  std::vector<int> angListSO; //For spin-orbit, if it exists
   std::vector<xmlNodePtr> vpsPtr;
   std::vector<xmlNodePtr> vpsoPtr; //For spin-orbit, if it exists.
   Lmax   = -1;
@@ -364,8 +364,8 @@ void ECPComponentBuilder::buildSO(const std::vector<int>& angList,
     app->spline();
     pp_so->add(angList[l], app);
   }
-  NumSO        = angList.size();
-  pp_so->Rmax_ = rmax;
+  NumSO = angList.size();
+  pp_so->setRmax(rmax);
 }
 
 bool ECPComponentBuilder::parseCasino(const std::string& fname, xmlNodePtr cur)

src/QMCHamiltonians/SOECPComponent.cpp

@@ -20,32 +20,32 @@
 namespace qmcplusplus
 {
 SOECPComponent::SOECPComponent()
-    : lmax_(0), nchannel_(0), nknot_(0), sknot_(0), total_knots_(0), Rmax_(-1), VP_(nullptr)
+    : lmax_(0), nchannel_(0), nknot_(0), sknot_(0), total_knots_(0), rmax_(-1), vp_(nullptr)
 {}
 
 SOECPComponent::~SOECPComponent()
 {
   for (int i = 0; i < sopp_m_.size(); i++)
     delete sopp_m_[i];
-  if (VP_)
-    delete VP_;
+  if (vp_)
+    delete vp_;
 }
 
 void SOECPComponent::print(std::ostream& os) {}
 
 void SOECPComponent::initVirtualParticle(const ParticleSet& qp)
 {
-  assert(VP_ == nullptr);
+  assert(vp_ == nullptr);
   outputManager.pause();
-  VP_ = new VirtualParticleSet(qp, total_knots_);
+  vp_ = new VirtualParticleSet(qp, total_knots_);
   outputManager.resume();
 }
 
 void SOECPComponent::deleteVirtualParticle()
 {
-  if (VP_)
-    delete VP_;
-  VP_ = nullptr;
+  if (vp_)
+    delete vp_;
+  vp_ = nullptr;
 }
 
 void SOECPComponent::add(int l, RadialPotentialType* pp)
@@ -59,8 +59,8 @@ SOECPComponent* SOECPComponent::makeClone(const ParticleSet& qp)
   SOECPComponent* myclone = new SOECPComponent(*this);
   for (int i = 0; i < sopp_m_.size(); i++)
     myclone->sopp_m_[i] = sopp_m_[i]->makeClone();
-  if (VP_)
-    myclone->VP_ = new VirtualParticleSet(qp, total_knots_);
+  if (vp_)
+    myclone->vp_ = new VirtualParticleSet(qp, total_knots_);
   return myclone;
 }
 
@@ -145,10 +145,10 @@ SOECPComponent::RealType SOECPComponent::evaluateOne(ParticleSet& W,
   RealType sold = W.spins[iel];
   buildTotalQuadrature(r, dr, sold);
 
-  if (VP_)
+  if (vp_)
   {
-    VP_->makeMovesWithSpin(W, iel, deltaV_, deltaS_, true, iat);
-    Psi.evaluateRatios(*VP_, psiratio_);
+    vp_->makeMovesWithSpin(W, iel, deltaV_, deltaS_, true, iat);
+    Psi.evaluateRatios(*vp_, psiratio_);
   }
   else
     for (int iq = 0; iq < total_knots_; iq++)
@@ -200,11 +200,11 @@ void SOECPComponent::mw_evaluateOne(const RefVectorWithLeader<SOECPComponent>& s
                                     ResourceCollection& collection)
 {
   auto& soecp_component_leader = soecp_component_list.getLeader();
-  if (soecp_component_leader.VP_)
+  if (soecp_component_leader.vp_)
   {
     // Compute ratios with VP
-    RefVectorWithLeader<VirtualParticleSet> vp_list(*soecp_component_leader.VP_);
-    RefVectorWithLeader<const VirtualParticleSet> const_vp_list(*soecp_component_leader.VP_);
+    RefVectorWithLeader<VirtualParticleSet> vp_list(*soecp_component_leader.vp_);
+    RefVectorWithLeader<const VirtualParticleSet> const_vp_list(*soecp_component_leader.vp_);
     RefVector<const std::vector<PosType>> deltaV_list;
     RefVector<const std::vector<RealType>> deltaS_list;
     RefVector<std::vector<ValueType>> psiratios_list;
@@ -222,8 +222,8 @@ void SOECPComponent::mw_evaluateOne(const RefVectorWithLeader<SOECPComponent>& s
 
       component.buildTotalQuadrature(job.ion_elec_dist, job.ion_elec_displ, sold);
 
-      vp_list.push_back(*component.VP_);
-      const_vp_list.push_back(*component.VP_);
+      vp_list.push_back(*component.vp_);
+      const_vp_list.push_back(*component.vp_);
       deltaV_list.push_back(component.deltaV_);
       deltaS_list.push_back(component.deltaS_);
       psiratios_list.push_back(component.psiratio_);
@@ -291,11 +291,11 @@ SOECPComponent::RealType SOECPComponent::evaluateValueAndDerivatives(ParticleSet
 
   //Now we have all the spin and spatial quadrature points acculated to use in evaluation
   //Now we need to obtain dlogpsi and dlogpsi_vp
-  if (VP_)
+  if (vp_)
   {
     // Compute ratios with VP
-    VP_->makeMovesWithSpin(W, iel, deltaV_, deltaS_, true, iat);
-    Psi.evaluateDerivRatios(*VP_, optvars, psiratio_, dratio_);
+    vp_->makeMovesWithSpin(W, iel, deltaV_, deltaS_, true, iat);
+    Psi.evaluateDerivRatios(*vp_, optvars, psiratio_, dratio_);
   }
   else
     for (int iq = 0; iq < total_knots_; iq++)

src/QMCHamiltonians/SOECPComponent.h

@@ -52,7 +52,7 @@ class SOECPComponent : public QMCTraits
   int sknot_;
   int total_knots_; //spin + spatial knots
   ///Maximum cutoff the non-local pseudopotential
-  RealType Rmax_;
+  RealType rmax_;
   ///Angular momentum map
   aligned_vector<int> angpp_m_;
   ///Non-Local part of the pseudo-potential
@@ -76,7 +76,7 @@ class SOECPComponent : public QMCTraits
   //scratch spaces used by evaluateValueAndDerivative
   Matrix<ValueType> dratio_;
   Vector<ValueType> dlogpsi_vp_;
-  VirtualParticleSet* VP_;
+  VirtualParticleSet* vp_;
 
   //This builds the full quadrature grid for the Simpsons rule used for spin integrals as well as
   //the spatial quadrature. In this function, it specifies the deltaS_ and deltaV_ for all the quadrature points and sets the interal weights
@@ -139,14 +139,14 @@ class SOECPComponent : public QMCTraits
   void initVirtualParticle(const ParticleSet& qp);
   void deleteVirtualParticle();
 
-  inline void setRmax(RealType rmax) { Rmax_ = rmax; }
-  inline RealType getRmax() const { return Rmax_; }
-  inline void setLmax(int Lmax) { lmax_ = Lmax; }
+  inline void setRmax(RealType rmax) { rmax_ = rmax; }
+  inline RealType getRmax() const { return rmax_; }
+  inline void setLmax(int lmax) { lmax_ = lmax; }
   inline int getLmax() const { return lmax_; }
   inline int getNknot() const { return nknot_; }
   inline int getSknot() const { return sknot_; }
 
-  const VirtualParticleSet* getVP() const { return VP_; };
+  const VirtualParticleSet* getVP() const { return vp_; };
 
   friend struct ECPComponentBuilder;
   friend void copyGridUnrotatedForTest(SOECPComponent& nlpp);