Per Particle Logger

src/Estimators/CMakeLists.txt

@@ -29,7 +29,9 @@ set(QMCEST_SRC
     SpinDensityNew.cpp
     MomentumDistribution.cpp
     OneBodyDensityMatricesInput.cpp
-    OneBodyDensityMatrices.cpp)
+    OneBodyDensityMatrices.cpp
+    PerParticleHamiltonianLoggerInput.cpp
+    PerParticleHamiltonianLogger.cpp)
 
 ####################################
 # create libqmcestimators

src/Estimators/CSEnergyEstimator.h

@@ -57,6 +57,8 @@ struct CSEnergyEstimator : public ScalarEstimatorBase
 
   CSEnergyEstimator(CSLocalEnergyInput&& input, const QMCHamiltonian& h);
 
+  std::string getName() const override { return "CSEnergyEstimator"; }
+
   inline RealType getUmbrellaWeight(int ipsi)
   {
     return scalars_saved[ipsi * LE_INDEX + WEIGHT_INDEX].result();

src/Estimators/CollectablesEstimator.h

@@ -51,6 +51,8 @@ class CollectablesEstimator : public ScalarEstimatorBase
       scalars[i](data[i], wgt);
   }
 
+  std::string getName() const override { return "CollectiblesEstimator"; }
+
   const std::string type_str = "ColletiblesEstimatorNotSupportedInBatchedVersion";
   const std::string& getSubTypeStr() const override { return type_str; }
 };

src/Estimators/EstimatorInputDelegates.h

@@ -19,5 +19,6 @@
 #include "MomentumDistributionInput.h"
 #include "OneBodyDensityMatricesInput.h"
 #include "SpinDensityInput.h"
+#include "PerParticleHamiltonianLoggerInput.h"
 
 #endif

src/Estimators/EstimatorManagerCrowd.cpp

@@ -38,6 +38,12 @@ void EstimatorManagerCrowd::accumulate(const RefVector<MCPWalker>& walkers,
     operator_ests_[i]->accumulate(walkers, psets, wfns, rng);
 }
 
+void EstimatorManagerCrowd::registerListeners(const RefVectorWithLeader<QMCHamiltonian>& ham_list)
+{
+  for (auto& estimator : operator_ests_)
+    if (estimator->isListenerRequired())
+      estimator->registerListeners(ham_list.getLeader());
+}
 
 void EstimatorManagerCrowd::startBlock(int steps)
 {

src/Estimators/EstimatorManagerCrowd.h

@@ -38,12 +38,10 @@ class QMCHamiltonian;
 class EstimatorManagerCrowd
 {
 public:
-  using MCPWalker     = Walker<QMCTraits, PtclOnLatticeTraits>;
-  using RealType      = EstimatorManagerNew::RealType;
+  using MCPWalker = Walker<QMCTraits, PtclOnLatticeTraits>;
+  using RealType  = EstimatorManagerNew::RealType;
 
   /** EstimatorManagerCrowd are always spawn of an EstimatorManagerNew
-   *
-   *  This coupling should be removed.
    */
   EstimatorManagerCrowd(EstimatorManagerNew& em);
 
@@ -66,7 +64,16 @@ class EstimatorManagerCrowd
    *  \param[in]     psets           walker particle sets
    *  \param[in]     wfns            walker wavefunctions
    *  \param[inout]  rng             crowd scope RandomGenerator
-   */ 
+   *
+   *  walkers is especially questionable since its really just hiding the full sweep hamiltonian values from
+   *  the most recent (maybe) QMCHamiltonian evaluate which are written into it by the QMCHamiltonians
+   *  previous to the accumulate.
+   *  walkers might additionally be useful because they hold another copy of the dynamic (electron) particle sets coords
+   *  that could be inconsistent with psets.
+   *
+   *  As soon as the legacy Estimators are dropped this API should be reviewed with an eye to disentangling
+   *  ParticleSet, Walker, and QMCHamiltonian.
+   */
   void accumulate(const RefVector<MCPWalker>& walkers,
                   const RefVector<ParticleSet>& psets,
                   const RefVector<TrialWaveFunction>& wfns,
@@ -79,6 +86,11 @@ class EstimatorManagerCrowd
   RealType get_block_num_samples() const { return block_num_samples_; }
   RealType get_block_weight() const { return block_weight_; }
 
+  /** This registers the crowd lever estimators that require listeners into the QMCHamiltonianMultiWalkerResources
+   *  We really only need a QMCHamiltonian leader but resource acquisition and release works better this way.
+   */
+  void registerListeners(const RefVectorWithLeader<QMCHamiltonian>& ham_list);
+
 private:
   ///number of samples accumulated in a block
   RealType block_num_samples_;

src/Estimators/EstimatorManagerInput.cpp

@@ -15,6 +15,7 @@
 #include "MomentumDistributionInput.h"
 #include "OneBodyDensityMatricesInput.h"
 #include "SpinDensityInput.h"
+#include "PerParticleHamiltonianLoggerInput.h"
 #include "ModernStringUtils.hpp"
 
 namespace qmcplusplus
@@ -85,6 +86,8 @@ void EstimatorManagerInput::readXML(xmlNodePtr cur)
         appendEstimatorInput<SpinDensityInput>(child);
       else if (atype == "momentumdistribution")
         appendEstimatorInput<MomentumDistributionInput>(child);
+      else if (atype == "perparticlehamiltonianlogger")
+        appendEstimatorInput<PerParticleHamiltonianLoggerInput>(child);
       else
         throw UniformCommunicateError(error_tag + "unparsable <estimator> node, name: " + aname + " type: " + atype +
                                       " in Estimators input.");
@@ -107,5 +110,8 @@ void EstimatorManagerInput::readXML(xmlNodePtr cur)
   }
 }
 
+void EstimatorManagerInput::append(const EstimatorInput& ei) { estimator_inputs_.emplace_back(ei); }
+void EstimatorManagerInput::append(const ScalarEstimatorInput& sei) { scalar_estimator_inputs_.emplace_back(sei); }
+
 
 } // namespace qmcplusplus

src/Estimators/EstimatorManagerInput.h

@@ -34,13 +34,18 @@ class EstimatorManagerInputTests;
 } // namespace testing
 
 /** These are the estimator input types EstimatorManagerInput delegates to.
- *  We of course know all the estimator types at compile time and it is useful to have type safety for their usage.
+ *  We know all the estimator types at compile time and it is useful to have type safety for their usage.
+ *  All input clasess must satisfy std::is_trivially_copyable..
  */
 class SpinDensityInput;
 class MomentumDistributionInput;
 class OneBodyDensityMatricesInput;
-using EstimatorInput =
-    std::variant<std::monostate, MomentumDistributionInput, SpinDensityInput, OneBodyDensityMatricesInput>;
+class PerParticleHamiltonianLoggerInput;
+using EstimatorInput  = std::variant<std::monostate,
+                                    MomentumDistributionInput,
+                                    SpinDensityInput,
+                                    OneBodyDensityMatricesInput,
+                                    PerParticleHamiltonianLoggerInput>;
 using EstimatorInputs = std::vector<EstimatorInput>;
 
 /** The scalar esimtator inputs
@@ -77,6 +82,11 @@ class EstimatorManagerInput
    */
   void readXML(xmlNodePtr cur);
 
+  /** typed appending of already parsed inputs.
+   *  only used in testing.
+   */
+  void append(const EstimatorInput& ei);
+  void append(const ScalarEstimatorInput& sei);
 private:
   /// this is a vector of variants for typesafe access to the estimator inputs
   EstimatorInputs estimator_inputs_;

src/Estimators/EstimatorManagerNew.cpp

@@ -18,6 +18,7 @@
 #include "SpinDensityNew.h"
 #include "MomentumDistribution.h"
 #include "OneBodyDensityMatrices.h"
+#include "PerParticleHamiltonianLogger.h"
 #include "QMCHamiltonians/QMCHamiltonian.h"
 #include "Message/Communicate.h"
 #include "Message/CommOperators.h"
@@ -98,7 +99,8 @@ EstimatorManagerNew::EstimatorManagerNew(Communicate* c,
           createEstimator<MomentumDistributionInput>(est_input, pset.getTotalNum(), pset.getTwist(),
                                                      pset.getLattice()) ||
           createEstimator<OneBodyDensityMatricesInput>(est_input, pset.getLattice(), pset.getSpeciesSet(),
-                                                       twf.getSPOMap(), pset)))
+                                                       twf.getSPOMap(), pset) ||
+          createEstimator<PerParticleHamiltonianLoggerInput>(est_input, my_comm_->rank())))
       throw UniformCommunicateError(std::string(error_tag_) +
                                     "cannot construct an estimator from estimator input object.");
 

src/Estimators/EstimatorManagerNew.h

@@ -34,6 +34,7 @@ class hdf_archive;
 namespace testing
 {
 class EstimatorManagerNewTest;
+class EstimatorManagerNewTestAccess;
 } // namespace testing
 
 
@@ -274,6 +275,7 @@ class EstimatorManagerNew
 
   friend class EstimatorManagerCrowd;
   friend class qmcplusplus::testing::EstimatorManagerNewTest;
+  friend class qmcplusplus::testing::EstimatorManagerNewTestAccess;
 };
 } // namespace qmcplusplus
 #endif

src/Estimators/LocalEnergyEstimator.h

@@ -72,7 +72,8 @@ class LocalEnergyEstimator : public ScalarEstimatorBase
       scalars[target](ePtr[source], wwght);
   }
 
-  /*@{*/
+  /** legacy accumulation function
+   */
   inline void accumulate(const MCWalkerConfiguration& W,
                          WalkerIterator first,
                          WalkerIterator last,
@@ -81,11 +82,16 @@ class LocalEnergyEstimator : public ScalarEstimatorBase
     for (; first != last; ++first)
       accumulate(**first, wgt);
   }
+
+  std::string getName() const override { return "LocalEnergyEstimator"; }
+
   void add2Record(RecordListType& record) override;
   void registerObservables(std::vector<ObservableHelper>& h5dec, hdf_archive& file) override;
   LocalEnergyEstimator* clone() override;
-  /*@}*/
 
+  /** Accumulate the hamiltonian operator values for system
+   *  This is the batched version
+   */
   inline void accumulate(const RefVector<MCPWalker>& walkers) override
   {
     for (MCPWalker& walker : walkers)

src/Estimators/LocalEnergyOnlyEstimator.h

@@ -29,6 +29,8 @@ struct LocalEnergyOnlyEstimator : public ScalarEstimatorBase
     scalars_saved.resize(2);
   }
 
+  std::string getName() const override { return "LocalEnergyOnlyEstimator"; }
+
   inline void accumulate(const MCWalkerConfiguration& W,
                          WalkerIterator first,
                          WalkerIterator last,

src/Estimators/MomentumDistributionInput.h

@@ -44,6 +44,10 @@ class MomentumDistributionInput
   };
 
   MomentumDistributionInput(xmlNodePtr cur);
+  /** default copy constructor
+   *  This is required due to MDI being part of a variant used as a vector element.
+   */
+  MomentumDistributionInput(const MomentumDistributionInput&) = default;
 private:
   MomentumDistributionInputSection input_section_;
 

src/Estimators/OneBodyDensityMatricesInput.cpp

@@ -20,7 +20,7 @@ OneBodyDensityMatricesInput::OneBodyDensityMatricesInput(xmlNodePtr cur)
 {
   // This results in checkParticularValidity being called on OneBodyDensityMatrixInputSection
   input_section_.readXML(cur);
-  auto setIfInInput = [&](auto& var, const std::string& tag) -> bool { return input_section_.setIfInInput(var, tag); };
+  auto setIfInInput = LAMBDA_setIfInInput;
   setIfInInput(energy_matrix_, "energy_matrix");
   setIfInInput(use_drift_, "use_drift");
   setIfInInput(normalized_, "normalized");

src/Estimators/OneBodyDensityMatricesInput.h

@@ -97,6 +97,9 @@ class OneBodyDensityMatricesInput
   using Position = QMCTraits::PosType;
   using Real     = QMCTraits::RealType;
 
+  /** default copy constructor
+   *  This is required due to OBDMI being part of a variant used as a vector element.
+   */
   OneBodyDensityMatricesInput(const OneBodyDensityMatricesInput&) = default;
   OneBodyDensityMatricesInput(xmlNodePtr cur);
 

src/Estimators/OperatorEstBase.cpp

@@ -2,11 +2,11 @@
 // This file is distributed under the University of Illinois/NCSA Open Source License.
 // See LICENSE file in top directory for details.
 //
-// Copyright (c) 2020 QMCPACK developers.
+// Copyright (c) 2022 QMCPACK developers.
 //
 // File developed by: Peter Doak, doakpw@ornl.gov, Oak Ridge National Laboratory
 //
-// File refactored from: OperatorEstBase.cpp
+// File refactored from: OperatorBase.cpp
 //////////////////////////////////////////////////////////////////////////////////////
 
 /**@file

src/Estimators/OperatorEstBase.h

@@ -19,6 +19,7 @@
 #include "OhmmsData/RecordProperty.h"
 #include "Utilities/RandomGenerator.h"
 #include "QMCHamiltonians/ObservableHelper.h"
+#include "QMCHamiltonians/QMCHamiltonian.h"
 #include "QMCWaveFunctions/OrbitalSetTraits.h"
 #include "type_traits/DataLocality.h"
 #include "hdf/hdf_archive.h"
@@ -118,9 +119,19 @@ class OperatorEstBase
 
   const std::string& get_my_name() const { return my_name_; }
 
+  /** Register 0-many listeners with a leading QMCHamiltonian instance i.e. a QMCHamiltonian
+   *  that has acquired the crowd scope QMCHamiltonianMultiWalkerResource.
+   *  This must be called for each crowd scope estimator that listens to register listeners into
+   *  the crowd scope QMCHamiltonianMultiWalkerResource.
+   *
+   *  Many estimators don't need per particle values so the default implementation is no op.
+   */
+  virtual void registerListeners(QMCHamiltonian& ham_leader){};
+
   bool isListenerRequired() { return requires_listener_; }
 
   DataLocality get_data_locality() const { return data_locality_; }
+
 protected:
   /** locality for accumulation of estimator data.
    *  This designates the memory scheme used for the estimator