Implement SPOSetT template class

Asses the effort to change this. Currently without consumers or tests. Concretize friend class declaration Define testing::getMyVars for SPOSetT Add FakeSPOT class Move SpinorSet to a templated class Refactor FreeOrbital class Base typed aliases on SPOSet<T> on OrbitalSetTraits<T> Add FullRealType in SPOSet and RotatedSPOs Add this in templated meta class Add explicit function instantions for FreeOrbital Add templated class SHOSetT Signed-off-by: Steven Hahn <[email protected]> Add PWRealOrbitalSetT template class Revert test_RotatedSPOs.cpp Revert test_RotatedSPOs.cpp Reorder specialized function definitions to appease OMP target compilation Add ConstantSPOSetT Refactor BsplineSet and SplineC2C Follow existing pattern for SplineC2C allowing for std::complex<T> PWOribitalSetT and PWBasisT Add FullRealType in SPOSet and RotatedSPOs Move generic definition after specialization add implicit implementations Fix some errors initial commit of templated PWOribitSetT that compiles cleanup templateitze PWBasis as well, as is dependancy remove inaccurate comment remove polluted commit Add LCAOrbitalSetT Add templated class LCAOrbitalSetWithCorrectionT Signed-off-by: Steven Hahn <[email protected]> Add SPOSetBuilderT, SHOSetBuilderT and SoaCuspCorrectionT Fix PWOrbitalSet alias types Fix LCAOrbitalSetWithCorrectionT Reuse SPOSet types Signed-off-by: Steven Hahn <[email protected]> Implement CompositeSPOSetT class Specialize functions in RotatedSPOsT Fix function signature Change order of definition Implement SPOSetBuilderFactoryT and most required builders Add missing implementation to SPOSetBuilderT Signed-off-by: Steven Hahn <[email protected]> Add CI to WIP refactoring branch add SplineR2RT Empty-Commit Further template propagation to fix offload build Implement SplineC2RTOMPTarget template class add missing particlesetT Refactored everything needed for test_RotatedSPOsT Add new bits to RotatedSPOsT Bugfix: removed QMC_COMPLEX conditions where no longer needed Accomodate new refactored headers simd::dot and Spline classes Move memory reference inside PRAGMA Causes a memory corruption when defining internal pos Fix pragma typo with is_device_ptr Implement SPOSetT template class Asses the initial effort to refactor SPOSet into templates without consumers or tests. Concretize friend class declaration Define testing::getMyVars for SPOSetT Add FakeSPOT class Move SpinorSet to a templated class Refactor FreeOrbital class Base typed aliases on SPOSet<T> on OrbitalSetTraits<T> Add FullRealType in SPOSet and RotatedSPOs Add this in templated meta class Add explicit function instantions for FreeOrbital Add templated class SHOSetT Add PWRealOrbitalSetT template class Revert test_RotatedSPOs.cpp Signed-off-by: Steven Hahn <[email protected]> Revert test_RotatedSPOs.cpp PWOribitalSetT and PWBasisT Add FullRealType in SPOSet and RotatedSPOs Move generic definition after specialization add implicit implementations Fix some errors initial commit of templated PWOribitSetT that compiles cleanup templateitze PWBasis as well, as is dependancy remove inaccurate comment remove polluted commit Start replacing legacy code with templated classes Fix ornl CI tests sulfur: Add missing SPOSet header in NiO tests nitrogen: Add missing memory header for std::unique_ptr clang-format-16 on new files Fix license file headers Fix typo with T1->T
QMCPACK · Nov 8, 2023 · cb3d07c · cb3d07c
1 parent 864c22d
commit cb3d07c
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diff --git a/.github/workflows/ci-github-actions.yaml b/.github/workflows/ci-github-actions.yaml
@@ -5,10 +5,12 @@ on:
     branches:
       - develop
       - main
+      - ref-add-SPOSetT
   pull_request:
     branches:
       - develop
       - main
+      - ref-add-SPOSetT
 
 jobs:
   linux:

diff --git a/src/Estimators/EstimatorManagerBase.h b/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);

diff --git a/src/Estimators/EstimatorManagerCrowd.h b/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;
 

diff --git a/src/Estimators/OperatorEstBase.h b/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>;
 

diff --git a/src/Estimators/ScalarEstimatorBase.h b/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>;
 

diff --git a/src/Estimators/tests/test_EstimatorManagerCrowd.cpp b/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()));
 

diff --git a/src/Estimators/tests/test_MagnetizationDensity.cpp b/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;

diff --git a/src/Numerics/OneDimGridFactory.cpp b/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
diff --git a/src/Numerics/OneDimGridFactory.h b/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>;
 

diff --git a/src/Numerics/SoaCartesianTensor.h b/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;

diff --git a/src/Numerics/SoaSphericalTensor.h b/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

diff --git a/src/Particle/CMakeLists.txt b/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})