Merge pull request #4902 from ye-luo/fix-Tmove

Fix T-move in batched DMC driver.
QMCPACK · Jan 17, 2024 · fc64a42 · fc64a42
2 parents 5bf03ee + 0f1e7fe
commit fc64a42
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Showing 4 changed files with 18 additions and 32 deletions.
diff --git a/src/QMCDrivers/DMC/DMCBatched.cpp b/src/QMCDrivers/DMC/DMCBatched.cpp
@@ -53,18 +53,17 @@ DMCBatched::DMCBatched(const ProjectData& project_data,
                    std::move(pop),
                    "DMCBatched::",
                    comm,
-                   "DMCBatched",
-                   std::bind(&DMCBatched::setNonLocalMoveHandler, this, _1)),
+                   "DMCBatched"),
       dmcdriver_input_(input),
       dmc_timers_("DMCBatched::")
 {}
 
 DMCBatched::~DMCBatched() = default;
 
-void DMCBatched::setNonLocalMoveHandler(QMCHamiltonian& golden_hamiltonian)
+void DMCBatched::setNonLocalMoveHandler(QMCHamiltonian& hamiltonian)
 {
-  golden_hamiltonian.setNonLocalMoves(dmcdriver_input_.get_non_local_move(), qmcdriver_input_.get_tau(),
-                                      dmcdriver_input_.get_alpha(), dmcdriver_input_.get_gamma());
+  hamiltonian.setNonLocalMoves(dmcdriver_input_.get_non_local_move(), qmcdriver_input_.get_tau(),
+                               dmcdriver_input_.get_alpha(), dmcdriver_input_.get_gamma());
 }
 
 template<CoordsType CT>
@@ -474,6 +473,12 @@ bool DMCBatched::run()
       for (int step = 0; step < qmcdriver_input_.get_max_steps(); ++step)
       {
         ScopedTimer local_timer(timers_.run_steps_timer);
+
+        // ensure all the live walkers carry the up-to-date T-move settings.
+        // Such info should be removed from each NLPP eventually and be kept in the driver.
+        for (UPtr<QMCHamiltonian>& ham : population_.get_hamiltonians())
+          setNonLocalMoveHandler(*ham);
+
         dmc_state.step = step;
         crowd_task(crowds_.size(), runDMCStep, dmc_state, timers_, dmc_timers_, std::ref(step_contexts_),
                    std::ref(crowds_));

diff --git a/src/QMCDrivers/DMC/DMCBatched.h b/src/QMCDrivers/DMC/DMCBatched.h
@@ -120,7 +120,7 @@ class DMCBatched : public QMCDriverNew
 
   QMCRunType getRunType() override { return QMCRunType::DMC_BATCH; }
 
-  void setNonLocalMoveHandler(QMCHamiltonian& golden_hamiltonian);
+  void setNonLocalMoveHandler(QMCHamiltonian& hamiltonian);
 
 private:
   const DMCDriverInput dmcdriver_input_;

diff --git a/src/QMCDrivers/QMCDriverNew.cpp b/src/QMCDrivers/QMCDriverNew.cpp
@@ -49,8 +49,7 @@ QMCDriverNew::QMCDriverNew(const ProjectData& project_data,
                            MCPopulation&& population,
                            const std::string timer_prefix,
                            Communicate* comm,
-                           const std::string& QMC_driver_type,
-                           SetNonLocalMoveHandler snlm_handler)
+                           const std::string& QMC_driver_type)
     : MPIObjectBase(comm),
       qmcdriver_input_(std::move(input)),
       QMCType(QMC_driver_type),
@@ -61,8 +60,7 @@ QMCDriverNew::QMCDriverNew(const ProjectData& project_data,
       driver_scope_timer_(createGlobalTimer(QMC_driver_type, timer_level_coarse)),
       driver_scope_profiler_(qmcdriver_input_.get_scoped_profiling()),
       project_data_(project_data),
-      walker_configs_ref_(wc),
-      setNonLocalMoveHandler_(snlm_handler)
+      walker_configs_ref_(wc)
 {
   // This is done so that the application level input structures reflect the actual input to the code.
   // While the actual simulation objects still take singular input structures at construction.
@@ -193,8 +191,8 @@ void QMCDriverNew::initializeQMC(const AdjustedWalkerCounts& awc)
  */
 void QMCDriverNew::setStatus(const std::string& aname, const std::string& h5name, bool append)
 {
-  app_log() << "\n========================================================="
-            << "\n  Start " << QMCType << "\n  File Root " << get_root_name();
+  app_log() << "\n=========================================================" << "\n  Start " << QMCType
+            << "\n  File Root " << get_root_name();
   app_log() << "\n=========================================================" << std::endl;
 
   if (h5name.size())
@@ -281,14 +279,6 @@ void QMCDriverNew::makeLocalWalkers(IndexType nwalkers, RealType reserve)
     for (int i = 0; i < num_walkers_to_kill; ++i)
       population_.killLastWalker();
   }
-
-  // \todo: this could be what is breaking spawned walkers
-  for (UPtr<QMCHamiltonian>& ham : population_.get_hamiltonians())
-    setNonLocalMoveHandler_(*ham);
-
-  // For the dead ones too. Since this should be on construction but...
-  for (UPtr<QMCHamiltonian>& ham : population_.get_dead_hamiltonians())
-    setNonLocalMoveHandler_(*ham);
 }
 
 /** Creates Random Number generators for crowds and step contexts
@@ -395,8 +385,6 @@ std::ostream& operator<<(std::ostream& o_stream, const QMCDriverNew& qmcd)
   return o_stream;
 }
 
-void QMCDriverNew::defaultSetNonLocalMoveHandler(QMCHamiltonian& ham) {}
-
 QMCDriverNew::AdjustedWalkerCounts QMCDriverNew::adjustGlobalWalkerCount(Communicate& comm,
                                                                          const IndexType current_configs,
                                                                          const IndexType requested_total_walkers,

diff --git a/src/QMCDrivers/QMCDriverNew.h b/src/QMCDrivers/QMCDriverNew.h
@@ -133,8 +133,7 @@ class QMCDriverNew : public QMCDriverInterface, public MPIObjectBase
                MCPopulation&& population,
                const std::string timer_prefix,
                Communicate* comm,
-               const std::string& QMC_driver_type,
-               SetNonLocalMoveHandler = &QMCDriverNew::defaultSetNonLocalMoveHandler);
+               const std::string& QMC_driver_type);
 
   ///Move Constructor
   QMCDriverNew(QMCDriverNew&&) = default;
@@ -186,7 +185,7 @@ class QMCDriverNew : public QMCDriverInterface, public MPIObjectBase
    */
   void setStatus(const std::string& aname, const std::string& h5name, bool append) override;
 
-  void add_H_and_Psi(QMCHamiltonian* h, TrialWaveFunction* psi) override{};
+  void add_H_and_Psi(QMCHamiltonian* h, TrialWaveFunction* psi) override {};
 
   void createRngsStepContexts(int num_crowds);
 
@@ -231,9 +230,7 @@ class QMCDriverNew : public QMCDriverInterface, public MPIObjectBase
    */
   void process(xmlNodePtr cur) override = 0;
 
-  static void initialLogEvaluation(int crowd_id,
-                                   UPtrVector<Crowd>& crowds,
-                                   UPtrVector<ContextForSteps>& step_context);
+  static void initialLogEvaluation(int crowd_id, UPtrVector<Crowd>& crowds, UPtrVector<ContextForSteps>& step_context);
 
 
   /** should be set in input don't see a reason to set individually
@@ -466,10 +463,6 @@ class QMCDriverNew : public QMCDriverInterface, public MPIObjectBase
 private:
   friend std::ostream& operator<<(std::ostream& o_stream, const QMCDriverNew& qmcd);
 
-  SetNonLocalMoveHandler setNonLocalMoveHandler_;
-
-  static void defaultSetNonLocalMoveHandler(QMCHamiltonian& gold_ham);
-
   friend class qmcplusplus::testing::VMCBatchedTest;
   friend class qmcplusplus::testing::DMCBatchedTest;
   friend class qmcplusplus::testing::QMCDriverNewTestWrapper;