Merge pull request QMCPACK#5603 from ye-luo/paircorr-remove-target

Remove target input entry from PairCorrelationEstimator.

Author: ye-luo

docs/hamiltonianobservable.rst

@@ -1081,8 +1081,6 @@ attributes:
   +-------------------------------+--------------+----------------------+------------------------+-------------------------+
   | ``debug``:math:`^o`           | boolean      | yes/no               | no                     | *No current function*   |
   +-------------------------------+--------------+----------------------+------------------------+-------------------------+
-  | ``target``:math:`^o`          | text         | ``particleset.name`` |   ``"e"``              | Quantum particles       |
-  +-------------------------------+--------------+----------------------+------------------------+-------------------------+
   | ``sources``:math:`^o`         | text array   | ``particleset.name`` |   ``"e"``              | Classical particles     |
   +-------------------------------+--------------+----------------------+------------------------+-------------------------+
 
@@ -1107,9 +1105,6 @@ Additional information:
    ``sources="ion0"``), but there can be several in principle (e.g.,
    ``sources="ion0 ion1 ion2"``).
 
--  ``target:`` The default value is the preferred usage (i.e.,
-   ``target`` does not need to be provided).
-
 -  Data is output to the ``stat.h5`` for each QMC subrun. It appears in an hdf group
    determined by the name attribute.
    histograms are named according to the quantum particleset and index

src/Estimators/EstimatorManagerNew.cpp

@@ -101,7 +101,7 @@ void EstimatorManagerNew::constructEstimators(EstimatorManagerInput&& emi,
                                               const ParticleSet& pset,
                                               const TrialWaveFunction& twf,
                                               const QMCHamiltonian& H,
-                                              PSPool& pset_pool)
+                                              const PSPool& pset_pool)
 {
   for (auto& est_input : emi.get_estimator_inputs())
     if (!(createEstimator<SpinDensityInput>(est_input, pset.getLattice(), pset.getSpeciesSet()) ||
@@ -114,7 +114,13 @@ void EstimatorManagerNew::constructEstimators(EstimatorManagerInput&& emi,
           createEstimator<PerParticleHamiltonianLoggerInput>(est_input, my_comm_->rank()) ||
           createEstimator<EnergyDensityInput>(est_input, pset_pool) ||
           createEstimator<StructureFactorInput>(est_input, pset_pool) ||
-          createEstimator<PairCorrelationInput>(est_input, pset_pool)))
+          // Estimators are preferred not modifying pset, twf, H during the constructor call
+          // PairCorrelation ported from legacy adds a distance table (DT) in pset.
+          // Thus, we remove const, namely altering pset.
+          // A potential clean solution is to create the needed DT inside the estimator
+          // if pset doesn't have one already. In this way, there will be no side effect
+          // when PairCorrelation is not used in the next QMC driver section.
+          createEstimator<PairCorrelationInput>(est_input, pset_pool, const_cast<ParticleSet&>(pset))))
       throw UniformCommunicateError(std::string(error_tag_) +
                                     "cannot construct an estimator from estimator input object.");
 

src/Estimators/EstimatorManagerNew.h

@@ -90,7 +90,7 @@ class EstimatorManagerNew
                            const ParticleSet& pset_primary,
                            const TrialWaveFunction& twf_primary,
                            const QMCHamiltonian& H,
-                           PSPool& pset_pool);
+                           const PSPool& pset_pool);
 
   /** Start the manager at the beginning of a driver run().
    * Open files. Setting zeros.

src/Estimators/PairCorrelationEstimator.cpp

@@ -17,12 +17,12 @@ namespace qmcplusplus
 {
 
 PairCorrelationEstimator::PairCorrelationEstimator(const PairCorrelationInput& pci,
-                                                   PSPool& pset_pool,
+                                                   const PSPool& pset_pool,
+                                                   ParticleSet& elecs,
                                                    DataLocality data_locality)
     : OperatorEstBase(data_locality, pci.get_name(), pci.get_type()), input_(pci)
 {
-  ParticleSet& elecs = getParticleSet(pset_pool, pci.get_target());
-  num_species_       = elecs.groups();
+  num_species_ = elecs.groups();
   n_vec_.resize(num_species_, 0);
   for (int i = 0; i < num_species_; i++)
     n_vec_[i] = elecs.last(i) - elecs.first(i);

src/Estimators/PairCorrelationEstimator.h

@@ -43,7 +43,8 @@ class PairCorrelationEstimator : public OperatorEstBase
    *
    */
   PairCorrelationEstimator(const PairCorrelationInput& pci,
-                           PSPool& psp,
+                           const PSPool& pset_pool,
+                           ParticleSet& elecs,
                            DataLocality data_locality = DataLocality::crowd);
 
   PairCorrelationEstimator(const PairCorrelationEstimator& pce, DataLocality dl);

src/Estimators/PairCorrelationInput.cpp

@@ -26,7 +26,6 @@ PairCorrelationInput::PairCorrelationInput(xmlNodePtr cur)
   explicit_set_delta_ = setIfInInput(delta_, "dr");
   setIfInInput(debug_, "debug");
   setIfInInput(sources_, "sources");
-  setIfInInput(target_, "target");
 }
 
 } // namespace qmcplusplus

src/Estimators/PairCorrelationInput.h

@@ -32,8 +32,8 @@ class PairCorrelationInput
     {
       section_name            = type_tag;
       section_name_alternates = {"gofr"};
-      attributes              = {"type", "name", "num_bin", "rmax", "dr", "debug", "sources", "target"};
-      strings                 = {"type", "name", "target"};
+      attributes              = {"type", "name", "num_bin", "rmax", "dr", "debug", "sources"};
+      strings                 = {"type", "name"};
       multi_strings           = {"sources"};
       reals                   = {"dr", "rmax"};
       integers                = {"num_bin"};
@@ -48,7 +48,6 @@ class PairCorrelationInput
 
   std::string name_{type_tag};
   std::string type_{type_tag};
-  std::string target_{"e"};
   std::vector<std::string> sources_{"e"};
   Real rmax_{10};
   bool explicit_set_rmax_{false};
@@ -62,7 +61,6 @@ class PairCorrelationInput
   std::string get_name() const { return name_; }
   std::string get_type() const { return type_; }
   const std::vector<std::string>& get_sources() const { return sources_; }
-  const std::string& get_target() const { return target_; }
   Real get_rmax() const { return rmax_; }
   Real get_delta() const { return delta_; }
   int get_nbins() const { return nbins_; }

src/Particle/ParticleSetPool.h

@@ -89,7 +89,7 @@ class ParticleSetPool : public MPIObjectBase
 
   /** get the Pool object
    */
-  inline PoolType& getPool() { return myPool; }
+  inline const PoolType& getPool() const { return myPool; }
 
   /// get simulation cell
   const auto& getSimulationCell() const { return *simulation_cell_; }

tests/heg/heg_14_gamma/batch/deter-heg-SJ-batch.xml

@@ -52,7 +52,7 @@
    </qmcsystem>
    <qmc method="vmc" move="pbyp">
      <estimators>
-       <estimator name="gofr" type="PairCorrelation" sources="e" target="e"/>
+       <estimator name="gofr" type="PairCorrelation" sources="e"/>
      </estimators>
       <parameter name="warmupsteps"         >    2             </parameter>
       <parameter name="blocks"              >    3             </parameter>