Start replacing legacy code with templated classes

williamfgc · Oct 25, 2023 · 29c7a64 · 29c7a64
1 parent 9e51183
commit 29c7a64
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Showing 228 changed files with 1,964 additions and 31,087 deletions.
diff --git a/src/Containers/OhmmsSoA/VectorSoaContainer.h b/src/Containers/OhmmsSoA/VectorSoaContainer.h
@@ -220,6 +220,7 @@ struct VectorSoaContainer
   template<typename T1>
   void copyOut(Vector<TinyVector<T1, D>>& out) const
   {
+    static_assert(std::is_same_v<T, T1>);
     PosSoA2AoS(nLocal, D, myData, nGhosts, reinterpret_cast<T1*>(out.first_address()), D);
   }
 

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/Particle/CMakeLists.txt b/src/Particle/CMakeLists.txt
@@ -13,35 +13,22 @@
 # create libqmcparticle
 ####################################
 set(PARTICLE
-    InitMolecularSystem.cpp
     InitMolecularSystemT.cpp
-    SimulationCell.cpp
     SimulationCellT.cpp
-    ParticleSetPool.cpp
     ParticleSetPoolT.cpp
-    ParticleSet.cpp
     ParticleSetT.cpp
     PSdispatcher.cpp
-    VirtualParticleSet.cpp
     VirtualParticleSetT.cpp
-    ParticleSet.BC.cpp
     DynamicCoordinatesBuilder.cpp
     DynamicCoordinatesT.cpp
-    MCCoords.cpp
     MCCoordsT.cpp
-    MCWalkerConfiguration.cpp
     MCWalkerConfigurationT.cpp
-    WalkerConfigurations.cpp
+    WalkerConfigurationsT.cpp
     SpeciesSet.cpp
-    SampleStack.cpp
     SampleStackT.cpp
-    createDistanceTableAA.cpp
-    createDistanceTableAB.cpp
     createDistanceTableT.cpp
     HDFWalkerInputManager.cpp
-    LongRange/KContainer.cpp
     LongRange/KContainerT.cpp
-    LongRange/StructFact.cpp
     LongRange/StructFactT.cpp
     LongRange/LPQHIBasis.cpp
     LongRange/LPQHISRCoulombBasis.cpp
@@ -63,9 +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
-    createDistanceTableTOMPTarget.cpp
-    createDistanceTableAAOMPTarget.cpp
-    createDistanceTableABOMPTarget.cpp)
+    createDistanceTableTOMPTarget.cpp)
 
 if(USE_OBJECT_TARGET)
   add_library(qmcparticle_omptarget OBJECT ${PARTICLE_OMPTARGET_SRCS})