Input process is working.

src/QMCWaveFunctions/lcao/LCAOrbitalBuilder.cpp

@@ -27,6 +27,10 @@ namespace qmcplusplus
   {
     ClassName="LCAOrbitalBuilder";
   }
+  LCAOrbitalBuilder::~LCAOrbitalBuilder()
+  {
+    //properly cleanup
+  }
 
   bool LCAOrbitalBuilder::put(xmlNodePtr cur)
   {
@@ -49,7 +53,7 @@ namespace qmcplusplus
 
     /** process atomicBasisSet per ion species */
     cur = cur->xmlChildrenNode;
-    while(cur!=NULL)
+    while(cur!=NULL) //loop over unique ioons
     {
       std::string cname((const char*)(cur->name));
 
@@ -110,7 +114,18 @@ namespace qmcplusplus
         }
       }
       cur = cur->next;
+    } // done with basis set
+
+    if(xyzBasisSet!=nullptr)
+    {
+      xyzBasisSet->setBasisSetSize(-1);
     }
+
+    if(ylmBasisSet!=nullptr)
+    {
+      ylmBasisSet->setBasisSetSize(-1);
+    }
+
     return true;
   }
 
@@ -177,7 +192,6 @@ namespace qmcplusplus
       lcos->setIdentity(true);
     }
     return lcos;
-    return nullptr;
   }
 }
 

src/QMCWaveFunctions/lcao/LCAOrbitalBuilder.h

@@ -48,6 +48,8 @@ namespace qmcplusplus
      */
     LCAOrbitalBuilder(ParticleSet& els, ParticleSet& ions, bool cusp=false, std::string cusp_info="");
 
+    ~LCAOrbitalBuilder();
+
     inline bool is_same(const xmlChar* a, const char* b)
     {
       return !strcmp((const char*)a,b);

src/QMCWaveFunctions/lcao/SoaLocalizedBasisSet.h

@@ -75,7 +75,7 @@ struct SoaLocalizedBasisSet //: public BasisSetBase<typename COT::value_type>
     NumTargets=els.getTotalNum();
     LOBasisSet.resize(ions.getSpeciesSet().getTotalNum(),0);
     BasisOffset.resize(NumCenters+1);
-    BasisSetSize=-1;
+    BasisSetSize=0;
   }
 
   /** copy constructor */
@@ -92,7 +92,7 @@ struct SoaLocalizedBasisSet //: public BasisSetBase<typename COT::value_type>
    */
   void setBasisSetSize(int nbs)
   {
-    if(nbs == BasisSetSize) return;
+    if(BasisSetSize>0 && nbs == BasisSetSize) return;
 
     //evaluate the total basis dimension and offset for each center
     BasisOffset[0] = 0;

src/QMCWaveFunctions/lcao/SoaSphericalBasisSet.h

@@ -10,15 +10,20 @@
 //////////////////////////////////////////////////////////////////////////////////////
     
     
-/** @file SphericalBasisSet.h
- * @brief A basis set of spherical symmetry associated with a center
+/** @file SoaSphericalBasisSet.h
  */
 #ifndef QMCPLUSPLUS_SOA_SPHERICALORBITAL_BASISSET_H
 #define QMCPLUSPLUS_SOA_SPHERICALORBITAL_BASISSET_H
 
 namespace qmcplusplus
 {
-
+  /* A basis set for a center type 
+   *
+   * @tparam ROT : radial function type, e.g.,NGFunctor<T>
+   * @tparam SH : spherical or carteisan Harmonics for (l,m) expansion
+   *
+   * \f$ \phi_{n,l,m}({\bf r})=R_{n,l}(r) Y_{l,m}(\theta) \f$
+   */
   template<typename ROT, typename SH>
     struct SoaSphericalBasisSet
     {