[WIP] Remove Observable Helper

src/Estimators/EstimatorManagerNew.cpp

@@ -55,7 +55,7 @@ bool EstimatorManagerNew::areThereListeners() const
   return std::any_of(operator_ests_.begin(), operator_ests_.end(),
                      [](auto& oper_est) { return oper_est->isListenerRequired(); });
 }
-  
+
 template<class EstInputType, typename... Args>
 bool EstimatorManagerNew::createEstimator(EstimatorInput& input, Args&&... args)
 {
@@ -373,7 +373,7 @@ void EstimatorManagerNew::reduceOperatorEstimators()
     {
       operator_data_sizes[iop] = operator_ests_[iop]->get_data().size();
     }
-    // 1 larger because we put the weight in to avoid dependence of the Scalar estimators being reduced firt.
+    // 1 larger because we put the weight in to avoid dependence of the Scalar estimators being reduced first.
     size_t nops = *(std::max_element(operator_data_sizes.begin(), operator_data_sizes.end())) + 1;
     std::vector<RealType> operator_send_buffer;
     std::vector<RealType> operator_recv_buffer;

src/Estimators/InputSection.h

@@ -18,7 +18,6 @@
 #include <unordered_map>
 
 #include "Configuration.h"
-#include "OhmmsData/ParameterSet.h"
 #include "Containers/OhmmsPETE/TinyVector.h"
 
 #include "Message/UniformCommunicateError.h"
@@ -44,12 +43,12 @@ class InputSection
   // Becuase it hurts to read all the trailing _ in the constructors of input section subtypes
   // NOLINTBEGIN(readability-indentifier-naming)
 
-  std::string section_name; // name of the input section
+  std::string section_name;                      // name of the input section
 
-  std::unordered_set<std::string> attributes; // list of attribute variables
-  std::unordered_set<std::string> parameters; // list of parameter variables
-  std::unordered_set<std::string> delegates;  // input nodes delegate to next level of input parsing.
-  std::unordered_set<std::string> required;   // list of required variables
+  std::unordered_set<std::string> attributes;    // list of attribute variables
+  std::unordered_set<std::string> parameters;    // list of parameter variables
+  std::unordered_set<std::string> delegates;     // input nodes delegate to next level of input parsing.
+  std::unordered_set<std::string> required;      // list of required variables
 
   std::unordered_set<std::string> strings;       // list of string variables that can have one value
   std::unordered_set<std::string> multi_strings; // list of string variables that can one or more values
@@ -146,8 +145,7 @@ class InputSection
    *   \param[in]   tag                parmater name or node ename delgation is controlled by
    *   \param[in]   delegate_handler   factory function for delegated input function.
    */
-  void registerDelegate(const std::string& tag,
-                        DelegateHandler delegate_handler);
+  void registerDelegate(const std::string& tag, DelegateHandler delegate_handler);
 
   /** Do validation for a particular subtype of InputSection
    *  Called by check_valid.
@@ -176,7 +174,9 @@ class InputSection
   /** Derived class can overrides this to do custom parsing of the element values for Custom elements
    *  These can have a name attribute only.
    */
-  [[noreturn]] virtual void setFromStreamCustom(const std::string& ename, const std::string& name, std::istringstream& svalue)
+  [[noreturn]] virtual void setFromStreamCustom(const std::string& ename,
+                                                const std::string& name,
+                                                std::istringstream& svalue)
   {
     throw std::runtime_error("derived class must provide handleCustom method if custom parameters are used");
   }

src/Estimators/OperatorEstBase.h

@@ -102,11 +102,13 @@ class OperatorEstBase
   virtual std::unique_ptr<OperatorEstBase> spawnCrowdClone() const = 0;
 
   /** Write to previously registered observable_helper hdf5 wrapper.
+   *
+   *  You need to override this if your estimator does anything more than just write its data to a single h5 descriptor.
    *
    *  if you haven't registered Operator Estimator 
-   *  this will do nothing.
+   *  this will/should do nothing.
    */
-  void write(hdf_archive& file);
+  virtual void write(hdf_archive& file);
 
   /** zero data appropriately for the DataLocality
    */

src/Estimators/SpinDensityNew.cpp

@@ -130,11 +130,25 @@ void SpinDensityNew::accumulate(const RefVector<MCPWalker>& walkers,
     walkers_weight_ += weight;
     int p         = 0;
     size_t offset = 0;
+    QMCT::PosType u;
     for (int s = 0; s < species_.size(); ++s, offset += dp_.npoints)
       for (int ps = 0; ps < species_size_[s]; ++ps, ++p)
       {
-        QMCT::PosType u = lattice_.toUnit(pset.R[p] - dp_.corner);
-        size_t point    = offset;
+        switch (pset.R.getUnit())
+        {
+        case PosUnit::Cartesian:
+          u = lattice_.toUnit(pset.R[p] - dp_.corner);
+          break;
+        case PosUnit::Lattice:
+#ifndef NDEBUG
+          if (!(p < pset.getTotalNum()))
+            throw std::runtime_error("p < pset.getTotalNum(): " + std::to_string(p) + " " +
+                                     std::to_string(pset.getTotalNum()));
+#endif
+          u = pset.R[p] - lattice_.toUnit(dp_.corner);
+          break;
+        }
+        size_t point = offset;
         for (int d = 0; d < QMCT::DIM; ++d)
           point += dp_.gdims[d] * ((int)(dp_.grid[d] * (u[d] - std::floor(u[d])))); //periodic only
         accumulateToData(point, weight);
@@ -195,41 +209,64 @@ void SpinDensityNew::collect(const RefVector<OperatorEstBase>& type_erased_opera
   }
 }
 
-void SpinDensityNew::report(const std::string& pad)
+void SpinDensityNew::report(const std::string& pad) const { report(pad, app_log()); }
+
+void SpinDensityNew::report(const std::string& pad, std::ostream& out) const
 {
   auto& dp_ = derived_parameters_;
-  app_log() << pad << "SpinDensity report" << std::endl;
-  app_log() << pad << "  dim     = " << QMCT::DIM << std::endl;
-  app_log() << pad << "  npoints = " << dp_.npoints << std::endl;
-  app_log() << pad << "  grid    = " << dp_.grid << std::endl;
-  app_log() << pad << "  gdims   = " << dp_.gdims << std::endl;
-  app_log() << pad << "  corner  = " << dp_.corner << std::endl;
-  app_log() << pad << "  center  = " << dp_.corner + lattice_.Center << std::endl;
-  app_log() << pad << "  cell " << std::endl;
+  out << pad << "SpinDensity report" << std::endl;
+  out << pad << "  dim     = " << QMCT::DIM << std::endl;
+  out << pad << "  npoints = " << dp_.npoints << std::endl;
+  out << pad << "  grid    = " << dp_.grid << std::endl;
+  out << pad << "  gdims   = " << dp_.gdims << std::endl;
+  out << pad << "  corner  = " << dp_.corner << std::endl;
+  out << pad << "  center  = " << dp_.corner + lattice_.Center << std::endl;
+  out << pad << "  cell " << std::endl;
   for (int d = 0; d < QMCT::DIM; ++d)
-    app_log() << pad << "    " << d << " " << lattice_.Rv[d] << std::endl;
-  app_log() << pad << "  end cell " << std::endl;
-  app_log() << pad << "  nspecies = " << species_.size() << std::endl;
+    out << pad << "    " << d << " " << lattice_.Rv[d] << std::endl;
+  out << pad << "  end cell " << std::endl;
+  out << pad << "  nspecies = " << species_.size() << std::endl;
   for (int s = 0; s < species_.size(); ++s)
-    app_log() << pad << "    species[" << s << "]"
-              << " = " << species_.speciesName[s] << " " << species_size_[s] << std::endl;
-  app_log() << pad << "end SpinDensity report" << std::endl;
+    out << pad << "    species[" << s << "]"
+        << " = " << species_.speciesName[s] << " " << species_size_[s] << std::endl;
+  out << pad << "end SpinDensity report" << std::endl;
 }
 
-void SpinDensityNew::registerOperatorEstimator(hdf_archive& file)
+
+void SpinDensityNew::registerOperatorEstimator(hdf_archive& file) {}
+
+void SpinDensityNew::write(hdf_archive& file)
 {
-  std::vector<size_t> my_indexes;
+  auto writeFullPrecData = [&](auto& file, auto& fp_data) {
+    std::vector<size_t> my_indexes;
+    std::array<hsize_t, 2> ng{1, derived_parameters_.npoints};
+    hdf_path hdf_name{my_name_};
+    file.push(hdf_name);
+    Vector<QMCT::FullPrecRealType> data;
+    std::size_t offset = 0;
+    for (int s = 0; s < species_.size(); ++s)
+    {
+      data.attachReference(fp_data.data() + offset, derived_parameters_.npoints);
+      hid_t g_id = file.push(species_.speciesName[s], true);
+      file.append(data, "value", append_index_);
+      offset += derived_parameters_.npoints;
+      file.pop();
+    }
+    ++append_index_;
+    file.pop();
+  };
 
-  std::vector<int> ng(1, derived_parameters_.npoints);
+#ifdef MIXED_PRECISION
+  std::vector<QMCT::FullPrecRealType> expanded_data(data_.size(), 0.0);
+  std::copy_n(data_.begin(), data_.size(), expanded_data.begin());
+  assert(!data_.empty());
+  writeFullPrecData(file, expanded_data);
+  // auto total = std::accumulate(data_->begin(), data_->end(), 0.0);
+  // std::cout << "data size: " << data_->size() << " : " << total << '\n';
 
-  hdf_path hdf_name{my_name_};
-  for (int s = 0; s < species_.size(); ++s)
-  {
-    h5desc_.emplace_back(hdf_name / species_.speciesName[s]);
-    auto& oh = h5desc_.back();
-    oh.set_dimensions(ng, 0);
-  }
+#else
+  writeFullPrecData(file, data_);
+#endif
 }
 
-
 } // namespace qmcplusplus

src/Estimators/SpinDensityNew.h

@@ -109,6 +109,10 @@ class SpinDensityNew : public OperatorEstBase
    */
   void registerOperatorEstimator(hdf_archive& file) override;
 
+  /** Custom write method since spin density new has its own hdf5 format
+   */
+  void write(hdf_archive& file) override;
+
 private:
   SpinDensityNew(const SpinDensityNew& sdn) = default;
 
@@ -118,7 +122,8 @@ class SpinDensityNew : public OperatorEstBase
   size_t getFullDataSize();
   void accumulateToData(size_t point, QMCT::RealType weight);
   void reset();
-  void report(const std::string& pad);
+  void report(const std::string& pad) const;
+  void report(const std::string& pad, std::ostream& out) const;
 
   //data members
   const SpinDensityInput input_;
@@ -138,6 +143,9 @@ class SpinDensityNew : public OperatorEstBase
   SpinDensityInput::DerivedParameters derived_parameters_;
   /**}@*/
 
+  /// current index for h5d_append
+  hsize_t append_index_ = 0;
+
   friend class testing::SpinDensityNewTests;
 };