Merge pull request QMCPACK#5535 from PDoakORNL/estimator_type_name_hdf5_consistency

Consistent init and use of batched Estimator input name and type

Author: ye-luo

src/Estimators/CMakeLists.txt

@@ -35,6 +35,7 @@ set(QMCEST_SRC
     OneBodyDensityMatrices.cpp
     MagnetizationDensity.cpp
     MagnetizationDensityInput.cpp
+    SelfHealingOverlapInput.cpp
     SelfHealingOverlap.cpp
     PerParticleHamiltonianLoggerInput.cpp
     PerParticleHamiltonianLogger.cpp

src/Estimators/EnergyDensityEstimator.cpp

@@ -2,7 +2,7 @@
 // This file is distributed under the University of Illinois/NCSA Open Source License.
 // See LICENSE file in top directory for details.
 //
-// Copyright (c) 2023 QMCPACK developers.
+// Copyright (c) 2025 QMCPACK developers.
 //
 // File developed by: Ye Luo, yeluo@anl.gov, Argonne National Laboratory
 //                    Jaron T. Krogel, krogeljt@ornl.gov, Oak Ridge National Laboratory
@@ -49,7 +49,9 @@ auto NEEnergyDensityEstimator::extractIonPositionsAndCharge(const ParticleSet& p
 NEEnergyDensityEstimator::NEEnergyDensityEstimator(const EnergyDensityInput& input,
                                                    const PSPool& pset_pool,
                                                    DataLocality data_locality)
-    : OperatorEstBase(data_locality), input_(input), pset_dynamic_(getParticleSet(pset_pool, input.get_dynamic()))
+    : OperatorEstBase(data_locality, input.get_name(), input.get_type()),
+      input_(input),
+      pset_dynamic_(getParticleSet(pset_pool, input.get_dynamic()))
 {
   requires_listener_ = true;
   my_name_           = "NEEnergyDensityEstimator";
@@ -83,7 +85,7 @@ NEEnergyDensityEstimator::NEEnergyDensityEstimator(const EnergyDensityInput& inp
 }
 
 NEEnergyDensityEstimator::NEEnergyDensityEstimator(const NEEnergyDensityEstimator& ede, const DataLocality dl)
-    : OperatorEstBase(dl),
+    : OperatorEstBase(dl, ede.input_.get_name(), ede.input_.get_type()),
       input_(ede.input_),
       pset_dynamic_(ede.pset_dynamic_),
       pset_static_(ede.pset_static_),

src/Estimators/EnergyDensityInput.cpp

@@ -2,16 +2,14 @@
 // This file is distributed under the University of Illinois/NCSA Open Source License.
 // See LICENSE file in top directory for details.
 //
-// Copyright (c) 2024 QMCPACK developers.
+// Copyright (c) 2025 QMCPACK developers.
 //
 // File developed by: Peter Doak, doakpw@ornl.gov, Oak Ridge National Laboratory
 //
 // Some code refactored from: QMCHamiltonian/EnergyDensityEstimator.cpp
 //////////////////////////////////////////////////////////////////////////////////////
 
 #include "EnergyDensityInput.h"
-
-#include "string_utils.h"
 #include "EstimatorInput.h"
 
 namespace qmcplusplus
@@ -22,12 +20,11 @@ EnergyDensityInput::EnergyDensityInput(xmlNodePtr cur)
   input_section_.readXML(cur);
   auto setIfInInput = LAMBDA_setIfInInput;
   setIfInInput(name_, "name");
-  // setIfInInput(type_, "type");
+  setIfInInput(type_, "type");
   setIfInInput(dynamic_, "dynamic");
   setIfInInput(static_, "static");
   setIfInInput(ion_points_, "ion_points");
   setIfInInput(ref_points_input_, "reference_points");
-	     
 }
 
 std::vector<SpaceGridInput> EnergyDensityInput::get_space_grid_inputs() const

src/Estimators/EnergyDensityInput.h

@@ -2,7 +2,7 @@
 // This file is distributed under the University of Illinois/NCSA Open Source License.
 // See LICENSE file in top directory for details.
 //
-// Copyright (c) 2024 QMCPACK developers.
+// Copyright (c) 2025 QMCPACK developers.
 //
 // File developed by: Peter Doak, doakpw@ornl.gov, Oak Ridge National Laboratory
 //
@@ -15,7 +15,6 @@
 #include "InputSection.h"
 #include "ReferencePointsInput.h"
 #include "SpaceGridInput.h"
-#include "type_traits/template_types.hpp"
 
 namespace qmcplusplus
 {
@@ -38,12 +37,13 @@ class EnergyDensityInput
 public:
   using Consumer = NEEnergyDensityEstimator;
 
+  static constexpr std::string_view type_tag{"EnergyDensity"};
   class EnergyDensityInputSection : public InputSection
   {
   public:
     EnergyDensityInputSection()
     {
-      section_name = "EnergyDensity";
+      section_name = type_tag;
       attributes   = {"name", "dynamic", "static", "ion_points", "type"};
       parameters   = {"reference_points", "spacegrid"};
       strings      = {"name", "type", "dynamic", "static"};
@@ -64,13 +64,16 @@ class EnergyDensityInput
   EnergyDensityInput(xmlNodePtr cur);
 
   const std::string& get_name() const { return name_; }
+  const std::string& get_type() const { return type_; }
   const std::string& get_dynamic() const { return dynamic_; }
   const std::string& get_static() const { return static_; }
   ReferencePointsInput get_ref_points_input() const { return ref_points_input_; }
   std::vector<SpaceGridInput> get_space_grid_inputs() const;
   const bool& get_ion_points() const { return ion_points_; }
+
 private:
-  std::string name_;
+  std::string name_{type_tag};
+  std::string type_{type_tag};
   std::string dynamic_;
   std::string static_;
   bool ion_points_{false};

src/Estimators/EstimatorManagerInput.cpp

@@ -2,7 +2,7 @@
 // This file is distributed under the University of Illinois/NCSA Open Source License.
 // See LICENSE file in top directory for details.
 //
-// Copyright (c) 2024 QMCPACK developers.
+// Copyright (c) 2025 QMCPACK developers.
 //
 // File developed by: Peter Doak, doakpw@ornl.gov, Oak Ridge National Laboratory
 //
@@ -12,6 +12,8 @@
 #include "EstimatorManagerInput.h"
 #include "EstimatorInputDelegates.h"
 #include <algorithm>
+#include <variant>
+#include "MagnetizationDensityInput.h"
 #include "ModernStringUtils.hpp"
 
 namespace qmcplusplus
@@ -76,19 +78,19 @@ void EstimatorManagerInput::readXML(xmlNodePtr cur)
         appendScalarEstimatorInput<RMCLocalEnergyInput>(child);
         app_warning() << "RMCLocalEnergyEstimator support is at best experimental with batch drivers" << std::endl;
       }
-      else if (atype == "onebodydensitymatrices")
+      else if (atype == lowerCase(OneBodyDensityMatricesInput::type_tag))
         appendEstimatorInput<OneBodyDensityMatricesInput>(child);
-      else if (atype == "spindensity")
+      else if (atype == lowerCase(SpinDensityInput::type_tag))
         appendEstimatorInput<SpinDensityInput>(child);
-      else if (atype == "momentumdistribution")
+      else if (atype == lowerCase(MomentumDistributionInput::type_tag))
         appendEstimatorInput<MomentumDistributionInput>(child);
-      else if (atype == "selfhealingoverlap")
+      else if (atype == lowerCase(SelfHealingOverlapInput::type_tag))
         appendEstimatorInput<SelfHealingOverlapInput>(child);
-      else if (atype == "perparticlehamiltonianlogger")
+      else if (atype == lowerCase(PerParticleHamiltonianLoggerInput::type_tag))
         appendEstimatorInput<PerParticleHamiltonianLoggerInput>(child);
-      else if (atype == "magnetizationdensity")
+      else if (atype == lowerCase(MagnetizationDensityInput::type_tag))
         appendEstimatorInput<MagnetizationDensityInput>(child);
-      else if (atype == "energydensity")
+      else if (atype == lowerCase(EnergyDensityInput::type_tag))
         appendEstimatorInput<EnergyDensityInput>(child);
       else
         throw UniformCommunicateError(error_tag + "unparsable <estimator> node, name: " + aname + " type: " + atype +
@@ -112,8 +114,29 @@ void EstimatorManagerInput::readXML(xmlNodePtr cur)
   }
 }
 
+template<typename T>
+std::vector<int> EstimatorManagerInput::getEstimatorTypeIndexes() const
+{
+  std::vector<int> type_indexes;
+  for (int i = 0; i < estimator_inputs_.size(); ++i)
+  {
+    if (std::holds_alternative<T>(estimator_inputs_[i]))
+      type_indexes.push_back(i);
+  }
+  return type_indexes;
+}
+
+
 void EstimatorManagerInput::append(const EstimatorInput& ei) { estimator_inputs_.emplace_back(ei); }
 void EstimatorManagerInput::append(const ScalarEstimatorInput& sei) { scalar_estimator_inputs_.emplace_back(sei); }
 
+template std::vector<int> EstimatorManagerInput::getEstimatorTypeIndexes<EnergyDensityInput>() const;
+template std::vector<int> EstimatorManagerInput::getEstimatorTypeIndexes<SpinDensityInput>() const;
+template std::vector<int> EstimatorManagerInput::getEstimatorTypeIndexes<MomentumDistributionInput>() const;
+template std::vector<int> EstimatorManagerInput::getEstimatorTypeIndexes<OneBodyDensityMatricesInput>() const;
+template std::vector<int> EstimatorManagerInput::getEstimatorTypeIndexes<SelfHealingOverlapInput>() const;
+template std::vector<int> EstimatorManagerInput::getEstimatorTypeIndexes<MagnetizationDensityInput>() const;
+template std::vector<int> EstimatorManagerInput::getEstimatorTypeIndexes<PerParticleHamiltonianLoggerInput>() const;
+
 
 } // namespace qmcplusplus

src/Estimators/EstimatorManagerInput.h

@@ -2,23 +2,20 @@
 // This file is distributed under the University of Illinois/NCSA Open Source License.
 // See LICENSE file in top directory for details.
 //
-// Copyright (c) 2022 QMCPACK developers.
+// Copyright (c) 2025 QMCPACK developers.
 //
 // File developed by: Peter Doak, doakpw@ornl.gov, Oak Ridge National Laboratory
 //
 // File refactored from: EstimatorManagerNew.h
 //////////////////////////////////////////////////////////////////////////////////////
 
 /** \file
- *  declares the list  supported estimator input types and declares the input type for 
+ *  declares the list  supported estimator input types and declares the input type for
  *  EstimatorManagerNew.
  */
 #ifndef QMCPLUSPLUS_ESIMATORMANAGERINPUT_H
 #define QMCPLUSPLUS_ESIMATORMANAGERINPUT_H
 
-
-#include "type_traits/template_types.hpp"
-#include <functional>
 #include <vector>
 #include <variant>
 #include <libxml/tree.h>
@@ -94,6 +91,16 @@ class EstimatorManagerInput
   void append(const EstimatorInput& ei);
   void append(const ScalarEstimatorInput& sei);
 
+  /** Get Indexes of inputs of type T
+   *
+   *  Right now This is only used to prevent magic numbers in tests,
+   *  magic numbers that will result in test maintence issues as the
+   *  EstimatorManagerInputTest::create.. cases are
+   *  expanded.
+   */
+  template<typename T>
+  std::vector<int> getEstimatorTypeIndexes() const;
+
 private:
   /// this is a vector of variants for typesafe access to the estimator inputs
   EstimatorInputs estimator_inputs_;
@@ -114,6 +121,18 @@ class EstimatorManagerInput
   friend class testing::EstimatorManagerInputTests;
 };
 
+// Explicity instantiate these to prevent type bleed into the header.
+// There is one of these for each forward declaration of a type in the
+// EstimaterInput variant
+extern template std::vector<int> EstimatorManagerInput::getEstimatorTypeIndexes<EnergyDensityInput>() const;
+extern template std::vector<int> EstimatorManagerInput::getEstimatorTypeIndexes<SpinDensityInput>() const;
+extern template std::vector<int> EstimatorManagerInput::getEstimatorTypeIndexes<MomentumDistributionInput>() const;
+extern template std::vector<int> EstimatorManagerInput::getEstimatorTypeIndexes<OneBodyDensityMatricesInput>() const;
+extern template std::vector<int> EstimatorManagerInput::getEstimatorTypeIndexes<SelfHealingOverlapInput>() const;
+extern template std::vector<int> EstimatorManagerInput::getEstimatorTypeIndexes<MagnetizationDensityInput>() const;
+extern template std::vector<int> EstimatorManagerInput::getEstimatorTypeIndexes<PerParticleHamiltonianLoggerInput>()
+    const;
+
 } // namespace qmcplusplus
 
 #endif

src/Estimators/EstimatorManagerNew.cpp

@@ -2,7 +2,7 @@
 // This file is distributed under the University of Illinois/NCSA Open Source License.
 // See LICENSE file in top directory for details.
 //
-// Copyright (c) 2024 QMCPACK developers.
+// Copyright (c) 2025 QMCPACK developers.
 //
 // File developed by: Peter Doak, doakpw@ornl.gov, Oak Ridge National Laboratory
 //
@@ -174,7 +174,7 @@ void EstimatorManagerNew::makeConfigReport(std::ostream& os) const
   {
     os << "  General Estimators:\n";
     for (auto& est : operator_ests_)
-      os << "    " << est->get_my_name() << '\n';
+      os << "    " << est->getMyType() << "  (" << est->getMyName() << ")\n";
   }
 }
 

src/Estimators/MagnetizationDensity.cpp

@@ -2,7 +2,7 @@
 // This file is distributed under the University of Illinois/NCSA Open Source License.
 // See LICENSE file in top directory for details.
 //
-// Copyright (c) 2023 QMCPACK developers.
+// Copyright (c) 2025 QMCPACK developers.
 //
 // File developed by: Raymond Clay, rclay@sandia.gov, Sandia National Laboratories
 //
@@ -14,9 +14,8 @@
 namespace qmcplusplus
 {
 MagnetizationDensity::MagnetizationDensity(MagnetizationDensityInput&& minput, const Lattice& lat)
-    : OperatorEstBase(DataLocality::crowd), input_(minput), lattice_(lat)
+    : OperatorEstBase(DataLocality::crowd, minput.get_name(), minput.get_type()), input_(minput), lattice_(lat)
 {
-  my_name_ = "MagnetizationDensity";
   //Pull consistent corner, grids, etc., from already inititalized input.
   //DerivedParameters does the sanity checks and consistent initialization of these variables.
   MagnetizationDensityInput::DerivedParameters derived = minput.calculateDerivedParameters(lat);
@@ -39,10 +38,9 @@ MagnetizationDensity::MagnetizationDensity(MagnetizationDensityInput&& minput, c
 MagnetizationDensity::MagnetizationDensity(const MagnetizationDensity& magdens, DataLocality dl)
     : MagnetizationDensity(magdens)
 {
-  my_name_       = "MagnetizationDensity";
   data_locality_ = dl;
 }
-void MagnetizationDensity::startBlock(int steps){};
+void MagnetizationDensity::startBlock(int steps) {};
 
 size_t MagnetizationDensity::getFullDataSize() const { return npoints_ * DIM; }
 

src/Estimators/MagnetizationDensityInput.cpp

@@ -2,7 +2,7 @@
 // This file is distributed under the University of Illinois/NCSA Open Source License.
 // See LICENSE file in top directory for details.
 //
-// Copyright (c) 2023 QMCPACK developers.
+// Copyright (c) 2025 QMCPACK developers.
 //
 // File developed by: Raymond Clay, rclay@sandia.gov, Sandia National Laboratories
 //
@@ -26,14 +26,15 @@ MagnetizationDensityInput::MagnetizationDensityInput(xmlNodePtr cur)
   input_section_.readXML(cur);
   auto setIfInInput = LAMBDA_setIfInInput;
   setIfInInput(nsamples_, "samples");
+  setIfInInput(name_, "name");
+  setIfInInput(type_, "type");
   setIfInInput(integrator_, "integrator");
   have_center_ = setIfInInput(center_, "center");
   have_corner_ = setIfInInput(corner_, "corner");
   have_grid_   = setIfInInput(grid_real_, "grid");
   have_dr_     = setIfInInput(dr_, "dr");
 }
 
-
 MagnetizationDensityInput::DerivedParameters MagnetizationDensityInput::calculateDerivedParameters(
     const Lattice& lattice) const
 {