Merge pull request #2 from PhilipFackler/refactor-WalkerConfigurations

Implemented WalkerConfigurationsT and dealt with the ensuing mess

src/Estimators/EstimatorManagerBase.h

@@ -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/Particle/CMakeLists.txt

@@ -24,7 +24,7 @@ set(PARTICLE
     DynamicCoordinatesT.cpp
     MCCoordsT.cpp
     MCWalkerConfigurationT.cpp
-    WalkerConfigurations.cpp
+    WalkerConfigurationsT.cpp
     SpeciesSet.cpp
     SampleStackT.cpp
     createDistanceTableAA.cpp

src/Particle/InitMolecularSystemT.cpp

@@ -308,7 +308,7 @@ InitMolecularSystemT<T>::reset()
 
 #ifndef QMC_COMPLEX
 template class InitMolecularSystemT<double>;
-template class InitMolecularSystemT<float>;
+// template class InitMolecularSystemT<float>;
 #else
 template class InitMolecularSystemT<std::complex<double>>;
 template class InitMolecularSystemT<std::complex<float>>;

src/Particle/MCWalkerConfigurationT.cpp

@@ -59,7 +59,7 @@ MCWalkerConfigurationT<T>::MCWalkerConfigurationT(
 {
     samples.clearEnsemble();
     samples.setMaxSamples(mcw.getMaxSamples());
-    setWalkerOffsets(mcw.getWalkerOffsets());
+    this->setWalkerOffsets(mcw.getWalkerOffsets());
     this->Properties = mcw.Properties;
 }
 
@@ -70,11 +70,11 @@ template <typename T>
 void
 MCWalkerConfigurationT<T>::createWalkers(int n)
 {
-    const int old_nw = getActiveWalkers();
-    WalkerConfigurations::createWalkers(n, this->TotalNum);
+    const int old_nw = this->getActiveWalkers();
+    WalkerConfigurationsT<T>::createWalkers(n, this->TotalNum);
     // no pre-existing walkers, need to initialized based on particleset.
     if (old_nw == 0)
-        for (auto& awalker : walker_list_) {
+        for (auto& awalker : this->walker_list_) {
             awalker->R = this->R;
             awalker->spins = this->spins;
         }
@@ -85,16 +85,16 @@ template <typename T>
 void
 MCWalkerConfigurationT<T>::resize(int numWalkers, int numPtcls)
 {
-    if (this->TotalNum && walker_list_.size())
+    if (this->TotalNum && this->walker_list_.size())
         app_warning()
             << "MCWalkerConfiguration::resize cleans up the walker list."
             << std::endl;
-    const int old_nw = getActiveWalkers();
+    const int old_nw = this->getActiveWalkers();
     ParticleSetT<T>::resize(unsigned(numPtcls));
-    WalkerConfigurations::resize(numWalkers, this->TotalNum);
+    WalkerConfigurationsT<T>::resize(numWalkers, this->TotalNum);
     // no pre-existing walkers, need to initialized based on particleset.
     if (old_nw == 0)
-        for (auto& awalker : walker_list_) {
+        for (auto& awalker : this->walker_list_) {
             awalker->R = this->R;
             awalker->spins = this->spins;
         }
@@ -139,7 +139,7 @@ MCWalkerConfigurationT<T>::resetWalkerProperty(int ncopy)
         APP_ABORT("Fatal Exception");
     }
 
-    for (auto& walker : walker_list_) {
+    for (auto& walker : this->walker_list_) {
         walker->resizeProperty(ncopy, m);
         walker->Weight = 1.0;
     }
@@ -153,12 +153,12 @@ MCWalkerConfigurationT<T>::resizeWalkerHistories()
     // using std::vector<std::vector<RealType> > is too costly.
     int np = this->PropertyHistory.size();
     if (np)
-        for (int iw = 0; iw < walker_list_.size(); ++iw)
-            walker_list_[iw]->PropertyHistory = this->PropertyHistory;
+        for (int iw = 0; iw < this->walker_list_.size(); ++iw)
+            this->walker_list_[iw]->PropertyHistory = this->PropertyHistory;
     np = this->PHindex.size();
     if (np)
-        for (int iw = 0; iw < walker_list_.size(); ++iw)
-            walker_list_[iw]->PHindex = this->PHindex;
+        for (int iw = 0; iw < this->walker_list_.size(); ++iw)
+            this->walker_list_[iw]->PHindex = this->PHindex;
     ;
 }
 
@@ -179,7 +179,7 @@ template <typename T>
 void
 MCWalkerConfigurationT<T>::saveEnsemble()
 {
-    saveEnsemble(walker_list_.begin(), walker_list_.end());
+    saveEnsemble(this->walker_list_.begin(), this->walker_list_.end());
 }
 
 /** save the [first,last) walkers to SampleStack
@@ -211,14 +211,14 @@ MCWalkerConfigurationT<T>::loadEnsemble()
     int nsamples = std::min(samples.getMaxSamples(), samples.getNumSamples());
     if (samples.empty() || nsamples == 0)
         return;
-    Walker_t::PropertyContainer_t prop(
+    typename Walker_t::PropertyContainer_t prop(
         1, this->PropertyList.size(), 1, WP::MAXPROPERTIES);
-    walker_list_.resize(nsamples);
+    this->walker_list_.resize(nsamples);
     for (int i = 0; i < nsamples; ++i) {
         auto awalker = std::make_unique<Walker_t>(this->TotalNum);
         awalker->Properties.copy(prop);
         samples.getSample(i).convertToWalker(*awalker);
-        walker_list_[i] = std::move(awalker);
+        this->walker_list_[i] = std::move(awalker);
     }
     resizeWalkerHistories();
     samples.clearEnsemble();
@@ -230,7 +230,7 @@ MCWalkerConfigurationT<T>::dumpEnsemble(
     std::vector<MCWalkerConfigurationT<T>*>& others, HDFWalkerOutput& out,
     int np, int nBlock)
 {
-    WalkerConfigurations wctemp;
+    WalkerConfigurationsT<T> wctemp;
     for (auto* mcwc : others) {
         const auto& astack(mcwc->getSampleStack());
         const size_t sample_size =
@@ -277,18 +277,18 @@ MCWalkerConfigurationT<T>::loadEnsemble(
     }
     int nw_tot = off.back();
     if (nw_tot) {
-        Walker_t::PropertyContainer_t prop(
+        typename Walker_t::PropertyContainer_t prop(
             1, this->PropertyList.size(), 1, WP::MAXPROPERTIES);
-        while (walker_list_.size())
-            pop_back();
-        walker_list_.resize(nw_tot);
+        while (this->walker_list_.size())
+            this->pop_back();
+        this->walker_list_.resize(nw_tot);
         for (int i = 0; i < others.size(); ++i) {
             SampleStackT<T>& astack(others[i]->getSampleStack());
             for (int j = 0, iw = off[i]; iw < off[i + 1]; ++j, ++iw) {
                 auto awalker = std::make_unique<Walker_t>(this->TotalNum);
                 awalker->Properties.copy(prop);
                 astack.getSample(j).convertToWalker(*awalker);
-                walker_list_[iw] = std::move(awalker);
+                this->walker_list_[iw] = std::move(awalker);
             }
             if (doclean)
                 others[i]->clearEnsemble();
@@ -307,7 +307,7 @@ MCWalkerConfigurationT<T>::clearEnsemble()
 
 #ifndef QMC_COMPLEX
 template class MCWalkerConfigurationT<double>;
-template class MCWalkerConfigurationT<float>;
+// template class MCWalkerConfigurationT<float>;
 #else
 template class MCWalkerConfigurationT<std::complex<double>>;
 template class MCWalkerConfigurationT<std::complex<float>>;

src/Particle/MCWalkerConfigurationT.h

@@ -29,7 +29,7 @@
 #include "Particle/ParticleSetT.h"
 #include "Particle/SampleStackT.h"
 #include "Particle/Walker.h"
-#include "Particle/WalkerConfigurations.h"
+#include "Particle/WalkerConfigurationsT.h"
 #include "Utilities/IteratorUtility.h"
 
 namespace qmcplusplus
@@ -60,7 +60,7 @@ class ReptileT;
 template <typename T>
 class MCWalkerConfigurationT :
     public ParticleSetT<T>,
-    public WalkerConfigurations
+    public WalkerConfigurationsT<T>
 {
 public:
     /**enumeration for update*/
@@ -71,16 +71,16 @@ class MCWalkerConfigurationT :
         Update_Particle /// move a particle by particle
     };
 
-    using Walker_t = WalkerConfigurations::Walker_t;
+    using Walker_t = typename WalkerConfigurationsT<T>::Walker_t;
     /// container type of the Properties of a Walker
-    using PropertyContainer_t = Walker_t::PropertyContainer_t;
+    using PropertyContainer_t = typename Walker_t::PropertyContainer_t;
     /// container type of Walkers
     using WalkerList_t = std::vector<std::unique_ptr<Walker_t>>;
     /// FIX: a type alias of iterator for an object should not be for just one
     /// of many objects it holds.
-    using iterator = WalkerList_t::iterator;
+    using iterator = typename WalkerList_t::iterator;
     /// const_iterator of Walker container
-    using const_iterator = WalkerList_t::const_iterator;
+    using const_iterator = typename WalkerList_t::const_iterator;
 
     using ReptileList_t = UPtrVector<ReptileT<T>>;
 
@@ -104,7 +104,7 @@ class MCWalkerConfigurationT :
     resize(int numWalkers, int numPtcls);
 
     /// clean up the walker list
-    using WalkerConfigurations::clear;
+    using WalkerConfigurationsT<T>::clear;
     /// resize Walker::PropertyHistory and Walker::PHindex:
     void
     resizeWalkerHistories();

src/Particle/ParticleSetPoolT.cpp

@@ -272,7 +272,7 @@ ParticleSetPoolT<T>::reset()
 // explicit instantiations
 #ifndef QMC_COMPLEX
 template class ParticleSetPoolT<double>;
-template class ParticleSetPoolT<float>;
+// template class ParticleSetPoolT<float>;
 #else
 template class ParticleSetPoolT<std::complex<double>>;
 template class ParticleSetPoolT<std::complex<float>>;

src/Particle/VirtualParticleSetT.cpp

@@ -265,8 +265,11 @@ VirtualParticleSetT<T>::mw_makeMovesWithSpin(
     ParticleSetT<T>::mw_update(p_list);
 }
 
+#ifndef QMC_COMPLEX
 template class VirtualParticleSetT<double>;
 template class VirtualParticleSetT<float>;
+#else
 template class VirtualParticleSetT<std::complex<double>>;
 template class VirtualParticleSetT<std::complex<float>>;
+#endif
 } // namespace qmcplusplus