Merge branch 'develop' into fix-excited

CMakeLists.txt

@@ -652,8 +652,6 @@ endif()
 find_package(HDF5 COMPONENTS C)
 
 if(HDF5_FOUND)
-  set(HAVE_LIBHDF5 1)
-
   if(HDF5_IS_PARALLEL)
     message(STATUS "Parallel HDF5 library found")
     option(ENABLE_PHDF5 "Enable code paths using parallel HDF5" ON)
@@ -692,7 +690,7 @@ if(HDF5_FOUND)
 
   add_library(IO::HDF5 INTERFACE IMPORTED)
   target_include_directories(IO::HDF5 INTERFACE "${HDF5_INCLUDE_DIR}")
-  target_compile_definitions(IO::HDF5 INTERFACE "HAVE_LIBHDF5;H5_USE_16_API")
+  target_compile_definitions(IO::HDF5 INTERFACE "H5_USE_16_API")
   target_link_libraries(IO::HDF5 INTERFACE "${HDF5_LIBRARIES}")
   if(ENABLE_PHDF5)
     target_compile_definitions(IO::HDF5 INTERFACE "ENABLE_PHDF5")

doxygen/config.h

@@ -36,9 +36,6 @@
 /* Enable OpenMP parallelization. */
 #define QMC_OMP 1
 
-/* Define to 1 if you have the `hdf5' library (-lhdf5). */
-#define HAVE_LIBHDF5 1
-
 /* Define to 1 if you want to use parallel hdf5 for frequent output */
 /* #undef ENABLE_PHDF5 */
 

src/Particle/HDFWalkerInputManager.cpp

@@ -16,9 +16,7 @@
 
 #include "HDFWalkerInputManager.h"
 #include "OhmmsData/AttributeSet.h"
-#if defined(HAVE_LIBHDF5)
 #include "Particle/HDFWalkerInput_0_4.h"
-#endif
 #include "Message/Communicate.h"
 #include "hdf/HDFVersion.h"
 
@@ -28,7 +26,6 @@ HDFWalkerInputManager::HDFWalkerInputManager(WalkerConfigurations& wc_list, size
 
 HDFWalkerInputManager::~HDFWalkerInputManager() {}
 
-#if defined(HAVE_LIBHDF5)
 bool HDFWalkerInputManager::put(xmlNodePtr cur)
 {
   //reference revision number
@@ -61,13 +58,4 @@ bool HDFWalkerInputManager::put(xmlNodePtr cur)
     CurrentFileRoot = cfile;
   return success;
 }
-#else
-bool HDFWalkerInputManager::put(xmlNodePtr cur) { return false; }
-#endif
-
-void HDFWalkerInputManager::rewind(const std::string& h5root, int blocks)
-{
-  //   HDFWalkerInputCollect WO(h5root);
-  //   WO.rewind(wc_list_,blocks);
-}
 } // namespace qmcplusplus

src/Particle/HDFWalkerInputManager.h

@@ -37,8 +37,6 @@ class HDFWalkerInputManager
   //bool put(std::vector<xmlNodePtr>& mset, int pid);
   //bool put(std::vector<xmlNodePtr>& mset, Communicate* comm);
   std::string getFileRoot() { return CurrentFileRoot; }
-
-  void rewind(const std::string& h5root, int blocks);
 };
 } // namespace qmcplusplus
 

src/QMCDrivers/DMC/DMCBatched.cpp

@@ -380,7 +380,7 @@ void DMCBatched::process(xmlNodePtr node)
                                 qmcdriver_input_.get_walkers_per_rank(), dmcdriver_input_.get_reserve(),
                                 qmcdriver_input_.get_num_crowds());
 
-    Base::startup(node, awc);
+    Base::initializeQMC(awc);
   }
   catch (const UniformCommunicateError& ue)
   {

src/QMCDrivers/MCPopulation.cpp

@@ -257,14 +257,6 @@ void MCPopulation::measureGlobalEnergyVariance(Communicate& comm,
   variance = weight_energy_variance[2] / weight_energy_variance[0] - ener * ener;
 }
 
-void MCPopulation::set_variational_parameters(const opt_variables_type& active)
-{
-  for (auto it_twfs = walker_trial_wavefunctions_.begin(); it_twfs != walker_trial_wavefunctions_.end(); ++it_twfs)
-  {
-    (*it_twfs).get()->resetParameters(active);
-  }
-}
-
 void MCPopulation::checkIntegrity() const
 {
   // check active walkers

src/QMCDrivers/MCPopulation.h

@@ -226,10 +226,6 @@ class MCPopulation
 
   /** }@ */
 
-
-  /// Set variational parameters for the per-walker copies of the wavefunction.
-  void set_variational_parameters(const opt_variables_type& active);
-
   /// check if all the internal vector contain consistent sizes;
   void checkIntegrity() const;
 

src/QMCDrivers/QMCDriverNew.cpp

@@ -129,22 +129,7 @@ void QMCDriverNew::checkNumCrowdsLTNumThreads(const int num_crowds)
   }
 }
 
-/** process a <qmc/> element
- * @param cur xmlNode with qmc tag
- *
- * This function is called before QMCDriverNew::run and following actions are taken:
- * - Initialize basic data to execute run function.
- * -- distance tables
- * -- resize deltaR and drift with the number of particles
- * -- assign cur to qmcNode
- * - process input file
- *   -- putQMCInfo: <parameter/> s for generic QMC
- *   -- put : extra data by derived classes
- * - initialize branchEngine to accumulate energies
- * - initialize Estimators
- * - initialize Walkers
- */
-void QMCDriverNew::startup(xmlNodePtr cur, const QMCDriverNew::AdjustedWalkerCounts& awc)
+void QMCDriverNew::initializeQMC(const AdjustedWalkerCounts& awc)
 {
   ScopedTimer local_timer(timers_.startup_timer);
 

src/QMCDrivers/QMCDriverNew.h

@@ -102,10 +102,6 @@ class QMCDriverNew : public QMCDriverInterface, public MPIObjectBase
   std::bitset<QMC_MODE_MAX> qmc_driver_mode_;
 
 protected:
-  /// inject additional barrier and measure load imbalance.
-  void measureImbalance(const std::string& tag) const;
-  /// end of a block operations. Aggregates statistics across all MPI ranks and write to disk.
-  void endBlock();
   /** This is a data structure strictly for QMCDriver and its derived classes
    *
    *  i.e. its nested in scope for a reason
@@ -117,6 +113,16 @@ class QMCDriverNew : public QMCDriverInterface, public MPIObjectBase
     std::vector<IndexType> walkers_per_crowd;
     RealType reserve_walkers;
   };
+  /** Do common section starting tasks for VMC and DMC
+   *
+   * set up population_, crowds_, rngs and step_contexts_
+   */
+  void initializeQMC(const AdjustedWalkerCounts& awc);
+
+  /// inject additional barrier and measure load imbalance.
+  void measureImbalance(const std::string& tag) const;
+  /// end of a block operations. Aggregates statistics across all MPI ranks and write to disk.
+  void endBlock();
 
 public:
   /// Constructor.
@@ -228,15 +234,6 @@ class QMCDriverNew : public QMCDriverInterface, public MPIObjectBase
    */
   void process(xmlNodePtr cur) override = 0;
 
-  /** Do common section starting tasks
-   *
-   *  \todo This should not take xmlNodePtr
-   *        It should either take BranchEngineInput and EstimatorInput
-   *        And these are the arguments to the branch_engine and estimator_manager
-   *        Constructors or these objects should be created elsewhere.
-   */
-  void startup(xmlNodePtr cur, const QMCDriverNew::AdjustedWalkerCounts& awc);
-
   static void initialLogEvaluation(int crowd_id, UPtrVector<Crowd>& crowds, UPtrVector<ContextForSteps>& step_context);
 
 

src/QMCDrivers/VMC/VMCBatched.cpp

@@ -265,7 +265,7 @@ void VMCBatched::process(xmlNodePtr node)
         adjustGlobalWalkerCount(myComm->size(), myComm->rank(), qmcdriver_input_.get_total_walkers(),
                                 qmcdriver_input_.get_walkers_per_rank(), 1.0, qmcdriver_input_.get_num_crowds());
 
-    Base::startup(node, awc);
+    Base::initializeQMC(awc);
   }
   catch (const UniformCommunicateError& ue)
   {

src/QMCDrivers/WFOpt/QMCFixedSampleLinearOptimize.cpp

@@ -548,6 +548,8 @@ bool QMCFixedSampleLinearOptimize::put(xmlNodePtr q)
     if (!hybridEngineObj)
       hybridEngineObj = std::make_unique<HybridEngine>(myComm, q);
 
+    hybridEngineObj->incrementStepCounter();
+
     return processOptXML(hybridEngineObj->getSelectedXML(), vmcMove, ReportToH5 == "yes", useGPU == "yes");
   }
   else

src/QMCDrivers/WFOpt/QMCFixedSampleLinearOptimizeBatched.cpp

@@ -299,7 +299,6 @@ void QMCFixedSampleLinearOptimizeBatched::generateSamples()
   t1.restart();
   //     W.reset();
   samples_.resetSampleCount();
-  population_.set_variational_parameters(optTarget->getOptVariables());
 
   vmcEngine->run();
   app_log() << "  Execution time = " << std::setprecision(4) << t1.elapsed() << std::endl;
@@ -654,38 +653,11 @@ void QMCFixedSampleLinearOptimizeBatched::process(xmlNodePtr q)
 
     hybridEngineObj->incrementStepCounter();
 
-    //Overwrite sampling information with input from selected optimizer block of a hybrid run
-    QMCDriverInput qmcdriver_input_copy = qmcdriver_input_;
-    VMCDriverInput vmcdriver_input_copy = vmcdriver_input_;
-
-    qmcdriver_input_copy.readXML(hybridEngineObj->getSelectedXML());
-    vmcdriver_input_copy.readXML(hybridEngineObj->getSelectedXML());
-
-
     processOptXML(hybridEngineObj->getSelectedXML(), vmcMove, ReportToH5 == "yes", useGPU == "yes");
-
-
-    QMCDriverNew::AdjustedWalkerCounts awc =
-        adjustGlobalWalkerCount(myComm->size(), myComm->rank(), qmcdriver_input_copy.get_total_walkers(),
-                                qmcdriver_input_copy.get_walkers_per_rank(), 1.0,
-                                qmcdriver_input_copy.get_num_crowds());
-    QMCDriverNew::startup(q, awc);
   }
   else
   {
-    //Also need to overwrite input information again in case this method was preceded by hybrid method optimization
-    QMCDriverInput qmcdriver_input_copy = qmcdriver_input_;
-    qmcdriver_input_copy.readXML(q);
-
     processOptXML(q, vmcMove, ReportToH5 == "yes", useGPU == "yes");
-
-    auto& qmcdriver_input = vmcEngine->getQMCDriverInput();
-    // This code is also called when setting up vmcEngine.  Would be nice to not duplicate the call.
-    QMCDriverNew::AdjustedWalkerCounts awc =
-        adjustGlobalWalkerCount(myComm->size(), myComm->rank(), qmcdriver_input_copy.get_total_walkers(),
-                                qmcdriver_input_copy.get_walkers_per_rank(), 1.0,
-                                qmcdriver_input_copy.get_num_crowds());
-    QMCDriverNew::startup(q, awc);
   }
 }
 

src/QMCDrivers/tests/QMCDriverNewTestWrapper.h

@@ -56,7 +56,7 @@ class QMCDriverNewTestWrapper : public QMCDriverNew
         adjustGlobalWalkerCount(myComm->size(), myComm->rank(), qmcdriver_input_.get_total_walkers(),
                                 qmcdriver_input_.get_walkers_per_rank(), 1.0, qmcdriver_input_.get_num_crowds());
 
-    Base::startup(node, awc);
+    Base::initializeQMC(awc);
   }
 
   void testAdjustGlobalWalkerCount()

src/QMCWaveFunctions/LCAO/LCAOSpinorBuilder.cpp

@@ -117,7 +117,6 @@ bool LCAOSpinorBuilder::loadMO(LCAOrbitalSet& up, LCAOrbitalSet& dn, xmlNodePtr
 bool LCAOSpinorBuilder::putFromH5(LCAOrbitalSet& up, LCAOrbitalSet& dn, xmlNodePtr occ_ptr)
 {
 #ifdef QMC_COMPLEX
-#if defined(HAVE_LIBHDF5)
   if (up.getBasisSetSize() == 0 || dn.getBasisSetSize() == 0)
   {
     myComm->barrier_and_abort("LCASpinorBuilder::loadMO  detected ZERO BasisSetSize");
@@ -198,10 +197,6 @@ bool LCAOSpinorBuilder::putFromH5(LCAOrbitalSet& up, LCAOrbitalSet& dn, xmlNodeP
   myComm->comm.broadcast_n(dn.C->data(), dn.C->size());
 #endif
 
-#else
-  myComm->barrier_and_abort("LCAOSpinorBuilder::putFromH5 HDF5 is disabled");
-#endif
-
 #else
   myComm->barrier_and_abort("LCAOSpinorBuilder::putFromH5 Must build with QMC_COMPLEX");
 #endif

src/QMCWaveFunctions/LCAO/LCAOrbitalBuilder.cpp

@@ -661,7 +661,6 @@ bool LCAOrbitalBuilder::putFromXML(LCAOrbitalSet& spo, xmlNodePtr coeff_ptr)
    */
 bool LCAOrbitalBuilder::putFromH5(LCAOrbitalSet& spo, xmlNodePtr coeff_ptr)
 {
-#if defined(HAVE_LIBHDF5)
   int neigs  = spo.getBasisSetSize();
   int setVal = -1;
   std::string setname;
@@ -723,9 +722,6 @@ bool LCAOrbitalBuilder::putFromH5(LCAOrbitalSet& spo, xmlNodePtr coeff_ptr)
     }
   }
   myComm->bcast(spo.C->data(), spo.C->size());
-#else
-  APP_ABORT("LCAOrbitalBuilder::putFromH5 HDF5 is disabled.")
-#endif
   return true;
 }
 
@@ -736,7 +732,6 @@ bool LCAOrbitalBuilder::putFromH5(LCAOrbitalSet& spo, xmlNodePtr coeff_ptr)
    */
 bool LCAOrbitalBuilder::putPBCFromH5(LCAOrbitalSet& spo, xmlNodePtr coeff_ptr)
 {
-#if defined(HAVE_LIBHDF5)
   ReportEngine PRE("LCAOrbitalBuilder", "LCAOrbitalBuilder::putPBCFromH5");
   int norbs      = spo.getOrbitalSetSize();
   int neigs      = spo.getBasisSetSize();
@@ -822,10 +817,6 @@ bool LCAOrbitalBuilder::putPBCFromH5(LCAOrbitalSet& spo, xmlNodePtr coeff_ptr)
 #ifdef HAVE_MPI
   myComm->comm.broadcast_n(spo.C->data(), spo.C->size());
 #endif
-
-#else
-  APP_ABORT("LCAOrbitalBuilder::putFromH5 HDF5 is disabled.")
-#endif
   return true;
 }
 

src/io/OhmmsData/HDFAttribIO.h

@@ -17,14 +17,7 @@
 #ifdef HAVE_CONFIG_H
 #include "config.h"
 #endif
-#if defined(HAVE_LIBHDF5)
 #include "hdf5.h"
-#else
-using hid_t           = int;
-using hsize_t         = std::size_t;
-const int H5P_DEFAULT = 0;
-#endif
-
 #include <string>
 
 

src/io/hdf/hdf_archive.h

@@ -18,12 +18,9 @@
 #include "hdf_datatype.h"
 #include "hdf_dataspace.h"
 #include "hdf_dataproxy.h"
-#if defined(HAVE_LIBHDF5)
 #include "hdf_pete.h"
 #include "hdf_stl.h"
 #include "hdf_hyperslab.h"
-//#include "hdf_double_hyperslab.h"
-#endif
 #include <stack>
 #include <bitset>
 #ifdef HAVE_MPI

src/io/hdf/hdf_datatype.h

@@ -14,13 +14,10 @@
 #define QMCPLUSPLUS_H5DATATYPE_DEFINE_H
 
 #include <type_traits>
-#if defined(HAVE_LIBHDF5)
 #include <hdf5.h>
-#endif
 
 namespace qmcplusplus
 {
-#if defined(HAVE_LIBHDF5)
 /** map C types to hdf5 native types
  * bool is explicit removed due to the fact that it is implementation-dependant
  */
@@ -44,24 +41,8 @@ BOOSTSUB_H5_DATATYPE(unsigned short, H5T_NATIVE_USHORT);
 BOOSTSUB_H5_DATATYPE(unsigned int, H5T_NATIVE_UINT);
 BOOSTSUB_H5_DATATYPE(unsigned long, H5T_NATIVE_ULONG);
 BOOSTSUB_H5_DATATYPE(unsigned long long, H5T_NATIVE_ULLONG);
-//BOOSTSUB_H5_DATATYPE(uint32_t, H5T_NATIVE_UINT32);
-//BOOSTSUB_H5_DATATYPE(uint64_t, H5T_NATIVE_UINT64);
 BOOSTSUB_H5_DATATYPE(float, H5T_NATIVE_FLOAT);
 BOOSTSUB_H5_DATATYPE(double, H5T_NATIVE_DOUBLE);
 
-#else
-using hid_t           = int;
-using herr_t          = int;
-using hsize_t         = std::size_t;
-const int H5P_DEFAULT = 0;
-
-//return a non-sense integer
-template<typename T>
-inline hid_t get_h5_datatype(const T&)
-{
-  return 0;
-}
-
-#endif
 } // namespace qmcplusplus
 #endif