Implement SPOSetT<T> template class hierarchy

src/Estimators/EstimatorManagerBase.h

@@ -30,10 +30,10 @@
 #include "OhmmsPETE/OhmmsVector.h"
 #include "io/hdf/hdf_archive.h"
 #include <bitset>
+#include "Particle/MCWalkerConfiguration.h"
 
 namespace qmcplusplus
 {
-class MCWalkerConfiguration;
 class QMCHamiltonian;
 class CollectablesEstimator;
 
@@ -52,7 +52,7 @@ class EstimatorManagerBase
 
   using EstimatorType = ScalarEstimatorBase;
   using BufferType    = std::vector<RealType>;
-  using MCPWalker     = Walker<QMCTraits, PtclOnLatticeTraits>;
+  using MCPWalker     = MCWalkerConfiguration::Walker_t;
 
   ///default constructor
   EstimatorManagerBase(Communicate* c = 0);

src/Estimators/EstimatorManagerCrowd.h

@@ -22,6 +22,7 @@
 #include "Estimators/EstimatorManagerNew.h"
 #include "Particle/Walker.h"
 #include "OhmmsPETE/OhmmsVector.h"
+#include "Particle/MCWalkerConfiguration.h"
 
 namespace qmcplusplus
 {
@@ -38,7 +39,7 @@ class QMCHamiltonian;
 class EstimatorManagerCrowd
 {
 public:
-  using MCPWalker = Walker<QMCTraits, PtclOnLatticeTraits>;
+  using MCPWalker = MCWalkerConfiguration::Walker_t;
   using RealType  = EstimatorManagerNew::RealType;
   using FullPrecRealType = EstimatorManagerNew::FullPrecRealType;
 

src/Estimators/OperatorEstBase.h

@@ -23,6 +23,7 @@
 #include "QMCWaveFunctions/OrbitalSetTraits.h"
 #include "type_traits/DataLocality.h"
 #include "hdf/hdf_archive.h"
+#include "Particle/MCWalkerConfiguration.h"
 #include <bitset>
 
 namespace qmcplusplus
@@ -41,7 +42,7 @@ class OperatorEstBase
 public:
   using QMCT      = QMCTraits;
   using FullPrecRealType = QMCT::FullPrecRealType;
-  using MCPWalker = Walker<QMCTraits, PtclOnLatticeTraits>;
+  using MCPWalker = MCWalkerConfiguration::Walker_t;
 
   using Data = std::vector<QMCT::RealType>;
 

src/Estimators/ScalarEstimatorBase.h

@@ -42,7 +42,7 @@ struct ScalarEstimatorBase
   using RealType         = QMCTraits::FullPrecRealType;
   using accumulator_type = accumulator_set<RealType>;
   using Walker_t         = MCWalkerConfiguration::Walker_t;
-  using MCPWalker        = Walker<QMCTraits, PtclOnLatticeTraits>;
+  using MCPWalker        = Walker_t;
   using WalkerIterator   = MCWalkerConfiguration::const_iterator;
   using RecordListType   = RecordNamedProperty<RealType>;
 

src/Estimators/tests/test_EstimatorManagerCrowd.cpp

@@ -105,7 +105,7 @@ TEST_CASE("EstimatorManagerCrowd PerParticleHamiltonianLogger integration", "[es
 
   EstimatorManagerCrowd emc(emn);
 
-  using MCPWalker = Walker<QMCTraits, PtclOnLatticeTraits>;
+  using MCPWalker = EstimatorManagerCrowd::MCPWalker;
 
   std::vector<MCPWalker> walkers(num_walkers, MCPWalker(pset.getTotalNum()));
 

src/Estimators/tests/test_MagnetizationDensity.cpp

@@ -289,7 +289,7 @@ TEST_CASE("MagnetizationDensity::IntegrationTest", "[estimators]")
   using GradVector      = Vector<Grad>;
   using ValueMatrix     = Matrix<Value>;
   using PropertySetType = OperatorBase::PropertySetType;
-  using MCPWalker       = Walker<QMCTraits, PtclOnLatticeTraits>;
+  using MCPWalker       = Walker<ParticleSetTraits<QMCTraits::ValueType>, LatticeParticleTraits<QMCTraits::ValueType>>;
   using Data            = MagnetizationDensity::Data;
   using GradMatrix      = Matrix<Grad>;
   using namespace testing;

src/Numerics/OneDimGridFactory.cpp

@@ -13,19 +13,21 @@
 
 
 #include "OneDimGridFactory.h"
+#include "Configuration.h"
 #include "OhmmsData/AttributeSet.h"
 #include "Message/UniformCommunicateError.h"
 
 namespace qmcplusplus
 {
-std::unique_ptr<OneDimGridFactory::GridType> OneDimGridFactory::createGrid(xmlNodePtr cur)
+template <typename T>
+std::unique_ptr<typename OneDimGridFactory<T>::GridType> OneDimGridFactory<T>::createGrid(xmlNodePtr cur)
 {
   std::unique_ptr<GridType> agrid;
   RealType ri     = 1e-5;
   RealType rf     = 100.0;
   RealType ascale = -1.0e0;
   RealType astep  = 1.25e-2;
-  IndexType npts  = 1001;
+  QMCTraits::IndexType npts  = 1001;
   std::string gridType("log");
   std::string gridID("invalid");
   OhmmsAttributeSet radAttrib;
@@ -74,4 +76,7 @@ std::unique_ptr<OneDimGridFactory::GridType> OneDimGridFactory::createGrid(xmlNo
   }
   return agrid;
 }
+
+template struct OneDimGridFactory<double>;
+template struct OneDimGridFactory<float>;
 } // namespace qmcplusplus

src/Numerics/OneDimGridFactory.h

@@ -14,15 +14,17 @@
 
 #ifndef QMCPLUSPLUS_ONEDIMGRIDFACTORY_H
 #define QMCPLUSPLUS_ONEDIMGRIDFACTORY_H
-#include "Configuration.h"
 #include "Numerics/OneDimGridFunctor.h"
+#include "Numerics/LibxmlNumericIO.h"
 
 namespace qmcplusplus
 {
 /** Factory class using Singleton pattern
  */
-struct OneDimGridFactory : public QMCTraits
+template <typename T>
+struct OneDimGridFactory
 {
+  using RealType = T;
   ///typedef of the one-dimensional grid
   using GridType = OneDimGridBase<RealType>;
 

src/Numerics/SoaCartesianTensor.h

@@ -29,7 +29,7 @@
 namespace qmcplusplus
 {
 /** CartesianTensor according to Gamess order
- * @tparam T, value_type, e.g. double
+ * @tparam T, ValueType, e.g. double
  *
  * Original implementation Numerics/CartesianTensor.h
  * Modified to use SoA for cXYZ and used by SoaAtomicBasisSet
@@ -40,12 +40,12 @@ template<class T>
 class SoaCartesianTensor
 {
 private:
-  using value_type     = T;
   using ggg_type       = TinyVector<Tensor<T, 3>, 3>;
   using OffloadVector  = Vector<T, OffloadPinnedAllocator<T>>;
   using OffloadArray2D = Array<T, 2, OffloadPinnedAllocator<T>>;
   using OffloadArray3D = Array<T, 3, OffloadPinnedAllocator<T>>;
   using OffloadArray4D = Array<T, 4, OffloadPinnedAllocator<T>>;
+  using ValueType = T;
 
   ///maximum angular momentum
   int Lmax;

src/Numerics/SoaSphericalTensor.h

@@ -39,11 +39,14 @@ namespace qmcplusplus
 template<typename T>
 class SoaSphericalTensor
 {
+
 private:
   using OffloadVector  = Vector<T, OffloadPinnedAllocator<T>>;
   using OffloadArray2D = Array<T, 2, OffloadPinnedAllocator<T>>;
   using OffloadArray3D = Array<T, 3, OffloadPinnedAllocator<T>>;
   using OffloadArray4D = Array<T, 4, OffloadPinnedAllocator<T>>;
+  using ValueType = T;
+
   ///maximum angular momentum for the center
   int Lmax;
   /// Normalization factors

src/Particle/CMakeLists.txt

@@ -13,24 +13,23 @@
 # create libqmcparticle
 ####################################
 set(PARTICLE
-    InitMolecularSystem.cpp
-    SimulationCell.cpp
-    ParticleSetPool.cpp
-    ParticleSet.cpp
+    InitMolecularSystemT.cpp
+    SimulationCellT.cpp
+    ParticleSetPoolT.cpp
+    ParticleSetT.cpp
     PSdispatcher.cpp
-    VirtualParticleSet.cpp
-    ParticleSet.BC.cpp
+    VirtualParticleSetT.cpp
     DynamicCoordinatesBuilder.cpp
-    MCCoords.cpp
-    MCWalkerConfiguration.cpp
-    WalkerConfigurations.cpp
+    DynamicCoordinatesT.cpp
+    MCCoordsT.cpp
+    MCWalkerConfigurationT.cpp
+    WalkerConfigurationsT.cpp
     SpeciesSet.cpp
-    SampleStack.cpp
-    createDistanceTableAA.cpp
-    createDistanceTableAB.cpp
+    SampleStackT.cpp
+    createDistanceTableT.cpp
     HDFWalkerInputManager.cpp
-    LongRange/KContainer.cpp
-    LongRange/StructFact.cpp
+    LongRange/KContainerT.cpp
+    LongRange/StructFactT.cpp
     LongRange/LPQHIBasis.cpp
     LongRange/LPQHISRCoulombBasis.cpp
     LongRange/EwaldHandlerQuasi2D.cpp
@@ -51,8 +50,7 @@ target_include_directories(qmcparticle PUBLIC "${CMAKE_CURRENT_SOURCE_DIR}")
 target_link_libraries(qmcparticle PRIVATE platform_cpu_LA)
 target_link_libraries(qmcparticle PUBLIC qmcnumerics qmcutil platform_runtime)
 set(PARTICLE_OMPTARGET_SRCS
-    createDistanceTableAAOMPTarget.cpp
-    createDistanceTableABOMPTarget.cpp)
+    createDistanceTableTOMPTarget.cpp)
 
 add_library(qmcparticle_omptarget OBJECT ${PARTICLE_OMPTARGET_SRCS})