Merge pull request #4682 from ye-luo/remove-unit

Remove xxx_unit cmake targets

src/CMakeLists.txt

@@ -107,11 +107,6 @@ if(IS_GIT_PROJECT)
   message("Git commit hash: ${GIT_CONFIG_COMMIT_HASH}")
 endif()
 
-# For unit tests, enable use for the fake RNG
-function(USE_FAKE_RNG TARGET)
-  target_compile_definitions(${TARGET} PRIVATE "USE_FAKE_RNG")
-endfunction()
-
 add_subdirectory(io)
 add_subdirectory(einspline)
 add_subdirectory(Containers)

src/Estimators/CMakeLists.txt

@@ -40,16 +40,11 @@ set(QMCEST_SRC
 ####################################
 if(USE_OBJECT_TARGET)
   add_library(qmcestimators OBJECT ${QMCEST_SRC})
-  add_library(qmcestimators_unit OBJECT ${QMCEST_SRC})
 else()
   add_library(qmcestimators ${QMCEST_SRC})
-  add_library(qmcestimators_unit ${QMCEST_SRC})
 endif()
-use_fake_rng(qmcestimators_unit)
 
 target_include_directories(qmcestimators PUBLIC "${CMAKE_CURRENT_SOURCE_DIR}")
-target_include_directories(qmcestimators_unit PUBLIC "${CMAKE_CURRENT_SOURCE_DIR}")
 target_link_libraries(qmcestimators PUBLIC containers qmcham qmcparticle qmcutil)
-target_link_libraries(qmcestimators_unit PUBLIC containers qmcham_unit qmcparticle qmcutil)
 
 add_subdirectory(tests)

src/Estimators/tests/CMakeLists.txt

@@ -43,14 +43,13 @@ set(SRCS
     test_MagnetizationDensity.cpp)
 
 add_executable(${UTEST_EXE} ${SRCS})
-use_fake_rng(${UTEST_EXE})
-target_link_libraries(${UTEST_EXE} catch_main qmcutil qmcestimators_unit utilities_for_test sposets_for_testing)
+target_link_libraries(${UTEST_EXE} catch_main qmcutil qmcestimators utilities_for_test sposets_for_testing)
 if(USE_OBJECT_TARGET)
   target_link_libraries(
     ${UTEST_EXE}
     qmcutil
-    qmcestimators_unit
-    qmcham_unit
+    qmcestimators
+    qmcham
     qmcwfs
     qmcparticle
     qmcwfs_omptarget
@@ -72,9 +71,9 @@ if(HAVE_MPI)
   if(USE_OBJECT_TARGET)
     target_link_libraries(
       ${UTEST_EXE}
-      qmcestimators_unit
-      qmcham_unit
-      qmcdriver_unit
+      qmcestimators
+      qmcham
+      qmcdriver
       qmcwfs
       qmcparticle
       qmcwfs_omptarget
@@ -83,7 +82,7 @@ if(HAVE_MPI)
       platform_omptarget_LA
       utilities_for_test)
   endif()
-  target_link_libraries(${UTEST_EXE} catch_main qmcestimators_unit)
+  target_link_libraries(${UTEST_EXE} catch_main qmcestimators)
   # Right now the unified driver mpi tests are hard coded for 3 MPI ranks
   add_unit_test(${UTEST_NAME} 3 1 $<TARGET_FILE:${UTEST_EXE}>)
 endif()

src/Estimators/tests/test_EstimatorManagerCrowd.cpp

@@ -145,7 +145,7 @@ TEST_CASE("EstimatorManagerCrowd PerParticleHamiltonianLogger integration", "[es
   emc.registerListeners(ham_list);
 
   //   Setup RNG
-  RandomGenerator rng;
+  FakeRandom<OHMMS_PRECISION_FULL> rng;
 
   // Without this QMCHamiltonian::mw_evaluate segfaults
   // Because the CoulombPBCAA hamiltonian component has PtclRhoK (StructFact) that is invalid.

src/Estimators/tests/test_MomentumDistribution.cpp

@@ -178,7 +178,7 @@ TEST_CASE("MomentumDistribution::accumulate", "[estimators]")
   auto ref_wfns    = convertUPtrToRefVector(wfns);
 
   //   Setup RNG
-  RandomGenerator rng;
+  FakeRandom<OHMMS_PRECISION_FULL> rng;
 
   //   Perform accumulate
   md.accumulate(ref_walkers, ref_psets, ref_wfns, rng);

src/Estimators/tests/test_PerParticleHamiltonianLogger.cpp

@@ -117,7 +117,7 @@ TEST_CASE("PerParticleHamiltonianLogger_sum", "[estimators]")
     for (auto& mwt : multi_walker_talkers)
       mwt.reportVector();
 
-    RandomGenerator rng;
+    FakeRandom<OHMMS_PRECISION_FULL> rng;
 
     int crowd_id = 0;
     long walker_id = 0;

src/Estimators/tests/test_SpinDensityNew.cpp

@@ -78,7 +78,7 @@ void accumulateFromPsets(int ncrowds, SpinDensityNew& sdn, UPtrVector<OperatorEs
     auto ref_psets   = makeRefVector<ParticleSet>(psets);
     auto ref_wfns    = makeRefVector<TrialWaveFunction>(wfns);
 
-    RandomGenerator rng;
+    FakeRandom<OHMMS_PRECISION_FULL> rng;
 
     crowd_sdn.accumulate(ref_walkers, ref_psets, ref_wfns, rng);
   }
@@ -116,7 +116,7 @@ void randomUpdateAccumulate(testing::RandomForTest<QMCT::RealType>& rft, UPtrVec
     auto ref_psets   = makeRefVector<ParticleSet>(psets);
     auto ref_wfns    = makeRefVector<TrialWaveFunction>(wfns);
 
-    RandomGenerator rng;
+    FakeRandom<OHMMS_PRECISION_FULL> rng;
 
     crowd_sdn.accumulate(ref_walkers, ref_psets, ref_wfns, rng);
   }
@@ -220,7 +220,7 @@ TEST_CASE("SpinDensityNew::accumulate", "[estimators]")
   auto ref_psets   = makeRefVector<ParticleSet>(psets);
   auto ref_wfns    = makeRefVector<TrialWaveFunction>(wfns);
 
-  RandomGenerator rng;
+  FakeRandom<OHMMS_PRECISION_FULL> rng;
 
   sdn.accumulate(ref_walkers, ref_psets, ref_wfns, rng);
 

src/Particle/ParticleBase/tests/CMakeLists.txt

@@ -14,7 +14,6 @@ set(UTEST_EXE test_${SRC_DIR})
 set(UTEST_NAME deterministic-unit_test_${SRC_DIR})
 
 add_executable(${UTEST_EXE} test_particle_attrib.cpp test_random_seq.cpp test_attrib_ops.cpp)
-use_fake_rng(${UTEST_EXE})
 target_link_libraries(${UTEST_EXE} catch_main qmcparticle)
 if(USE_OBJECT_TARGET)
   target_link_libraries(${UTEST_EXE} qmcutil qmcparticle_omptarget)

src/QMCDrivers/CMakeLists.txt

@@ -95,24 +95,17 @@ endif(BUILD_LMYENGINE_INTERFACE)
 ####################################
 if(USE_OBJECT_TARGET)
   add_library(qmcdriver OBJECT ${QMCDRIVERS})
-  add_library(qmcdriver_unit OBJECT ${QMCDRIVERS})
 else()
   add_library(qmcdriver ${QMCDRIVERS})
-  add_library(qmcdriver_unit ${QMCDRIVERS})
 endif()
-use_fake_rng(qmcdriver_unit)
 
 target_include_directories(qmcdriver PUBLIC "${CMAKE_CURRENT_SOURCE_DIR}")
-target_include_directories(qmcdriver_unit PUBLIC "${CMAKE_CURRENT_SOURCE_DIR}")
 
 target_link_libraries(qmcdriver PUBLIC qmcham qmcestimators)
-target_link_libraries(qmcdriver_unit PUBLIC qmcham_unit qmcestimators_unit)
 
 target_link_libraries(qmcdriver PRIVATE platform_LA Boost::boost)
-target_link_libraries(qmcdriver_unit PRIVATE platform_LA Boost::boost)
 if(BUILD_LMYENGINE_INTERFACE)
   target_link_libraries(qmcdriver PRIVATE formic_utils)
-  target_link_libraries(qmcdriver_unit PRIVATE formic_utils)
 endif()
 
 if(BUILD_UNIT_TESTS)

src/QMCDrivers/DMC/DMC.cpp

@@ -28,7 +28,6 @@
 #include "Concurrency/OpenMP.h"
 #include "Utilities/Timer.h"
 #include "Utilities/RunTimeManager.h"
-#include "RandomNumberControl.h"
 #include "Utilities/ProgressReportEngine.h"
 #include "Utilities/qmc_common.h"
 #include "Utilities/FairDivide.h"
@@ -45,9 +44,11 @@ DMC::DMC(const ProjectData& project_data,
          MCWalkerConfiguration& w,
          TrialWaveFunction& psi,
          QMCHamiltonian& h,
+         UPtrVector<RandomBase<QMCTraits::FullPrecRealType>>& rngs,
          Communicate* comm,
          bool enable_profiling)
     : QMCDriver(project_data, w, psi, h, comm, "DMC", enable_profiling),
+      rngs_(rngs),
       KillNodeCrossing(0),
       BranchInterval(-1),
       L2("no"),
@@ -129,12 +130,8 @@ void DMC::resetUpdateEngines()
 #if !defined(REMOVE_TRACEMANAGER)
       traceClones[ip] = Traces->makeClone();
 #endif
-#ifdef USE_FAKE_RNG
-      Rng[ip] = std::make_unique<FakeRandom<QMCTraits::FullPrecRealType>>();
-#else
-      Rng[ip] = RandomNumberControl::Children[ip]->makeClone();
+      Rng[ip] = rngs_[ip]->makeClone();
       hClones[ip]->setRandomGenerator(Rng[ip].get());
-#endif
       if (W.isSpinor())
       {
         spinor = true;
@@ -299,10 +296,8 @@ bool DMC::run()
     block++;
     if (DumpConfig && block % Period4CheckPoint == 0)
     {
-#ifndef USE_FAKE_RNG
       for (int ip = 0; ip < NumThreads; ip++)
-        RandomNumberControl::Children[ip] = Rng[ip]->makeClone();
-#endif
+        rngs_[ip] = Rng[ip]->makeClone();
     }
     recordBlock(block);
     dmc_loop.stop();
@@ -323,10 +318,8 @@ bool DMC::run()
 
   } while (block < nBlocks);
 
-#ifndef USE_FAKE_RNG
   for (int ip = 0; ip < NumThreads; ip++)
-    RandomNumberControl::Children[ip] = Rng[ip]->makeClone();
-#endif
+    rngs_[ip] = Rng[ip]->makeClone();
   Estimators->stop();
   for (int ip = 0; ip < NumThreads; ++ip)
     Movers[ip]->stopRun2();

src/QMCDrivers/DMC/DMC.h

@@ -35,6 +35,7 @@ class DMC : public QMCDriver, public CloneManager
       MCWalkerConfiguration& w,
       TrialWaveFunction& psi,
       QMCHamiltonian& h,
+      UPtrVector<RandomBase<QMCTraits::FullPrecRealType>>& rngs,
       Communicate* comm,
       bool enable_profiling);
 
@@ -44,6 +45,8 @@ class DMC : public QMCDriver, public CloneManager
   QMCRunType getRunType() override { return QMCRunType::DMC; }
 
 private:
+  //
+  UPtrVector<RandomBase<QMCTraits::FullPrecRealType>>& rngs_;
   ///Index to determine what to do when node crossing is detected
   // does not appear to be used
   IndexType KillNodeCrossing;

src/QMCDrivers/DMC/DMCFactory.cpp

@@ -16,6 +16,7 @@
 #include "DMCFactory.h"
 #include "QMCDrivers/DMC/DMC.h"
 #include "Concurrency/OpenMP.h"
+#include "RandomNumberControl.h"
 
 //#define PETA_DMC_TEST
 namespace qmcplusplus
@@ -27,7 +28,7 @@ std::unique_ptr<QMCDriver> DMCFactory::create(const ProjectData& project_data,
                                               Communicate* comm,
                                               bool enable_profiling)
 {
-  auto qmc = std::make_unique<DMC>(project_data, w, psi, h, comm, enable_profiling);
+  auto qmc = std::make_unique<DMC>(project_data, w, psi, h, RandomNumberControl::Children, comm, enable_profiling);
   qmc->setUpdateMode(PbyPUpdate);
   return qmc;
 }

src/QMCDrivers/VMC/VMC.cpp

@@ -21,7 +21,6 @@
 #include "QMCDrivers/VMC/VMCUpdateAll.h"
 #include "QMCDrivers/VMC/SOVMCUpdatePbyP.h"
 #include "QMCDrivers/VMC/SOVMCUpdateAll.h"
-#include "RandomNumberControl.h"
 #include "Concurrency/OpenMP.h"
 #include "Message/CommOperators.h"
 #include "Utilities/RunTimeManager.h"
@@ -41,9 +40,10 @@ VMC::VMC(const ProjectData& project_data,
          MCWalkerConfiguration& w,
          TrialWaveFunction& psi,
          QMCHamiltonian& h,
+         UPtrVector<RandomBase<QMCTraits::FullPrecRealType>>& rngs,
          Communicate* comm,
          bool enable_profiling)
-    : QMCDriver(project_data, w, psi, h, comm, "VMC", enable_profiling), UseDrift("yes")
+    : QMCDriver(project_data, w, psi, h, comm, "VMC", enable_profiling), UseDrift("yes"), rngs_(rngs)
 {
   RootName = "vmc";
   qmc_driver_mode.set(QMC_UPDATE_MODE, 1);
@@ -132,10 +132,8 @@ bool VMC::run()
   Traces->stopRun();
 #endif
   //copy back the random states
-#ifndef USE_FAKE_RNG
   for (int ip = 0; ip < NumThreads; ++ip)
-    RandomNumberControl::Children[ip] = Rng[ip]->makeClone();
-#endif
+    rngs_[ip] = Rng[ip]->makeClone();
   ///write samples to a file
   bool wrotesamples = DumpConfig;
   if (DumpConfig)
@@ -182,11 +180,7 @@ void VMC::resetRun()
 #if !defined(REMOVE_TRACEMANAGER)
       traceClones[ip] = Traces->makeClone();
 #endif
-#ifdef USE_FAKE_RNG
-      Rng[ip] = std::make_unique<FakeRandom<double>>();
-#else
-      Rng[ip] = RandomNumberControl::Children[ip]->makeClone();
-#endif
+      Rng[ip] = rngs_[ip]->makeClone();
       hClones[ip]->setRandomGenerator(Rng[ip].get());
       if (W.isSpinor())
       {
@@ -287,7 +281,7 @@ void VMC::resetRun()
     qmc_common.memory_allocated += W.getActiveWalkers() * W[0]->DataSet.byteSize();
     qmc_common.print_memory_change("VMC::resetRun", before);
   }
-  
+
   for (int ip = 0; ip < NumThreads; ++ip)
     wClones[ip]->clearEnsemble();
   if (nSamplesPerThread)

src/QMCDrivers/VMC/VMC.h

@@ -29,17 +29,21 @@ class VMC : public QMCDriver, public CloneManager
       MCWalkerConfiguration& w,
       TrialWaveFunction& psi,
       QMCHamiltonian& h,
+      UPtrVector<RandomBase<QMCTraits::FullPrecRealType>>& rngs,
       Communicate* comm,
       bool enable_profiling);
   bool run() override;
   bool put(xmlNodePtr cur) override;
   QMCRunType getRunType() override { return QMCRunType::VMC; }
+
 private:
   int prevSteps;
   int prevStepsBetweenSamples;
 
   ///option to enable/disable drift equation or RN for VMC
   std::string UseDrift;
+  //
+  UPtrVector<RandomBase<QMCTraits::FullPrecRealType>>& rngs_;
   ///check the run-time environments
   void resetRun();
   ///copy constructor

src/QMCDrivers/VMC/VMCFactory.cpp

@@ -17,6 +17,7 @@
 #include "QMCDrivers/VMC/VMC.h"
 #include "QMCDrivers/QMCDriverInterface.h"
 #include "QMCDrivers/CorrelatedSampling/CSVMC.h"
+#include "RandomNumberControl.h"
 #if defined(QMC_BUILD_COMPLETE)
 //REMOVE Broken warping
 //#if !defined(QMC_COMPLEX)
@@ -40,7 +41,7 @@ std::unique_ptr<QMCDriverInterface> VMCFactory::create(const ProjectData& projec
   std::unique_ptr<QMCDriverInterface> qmc;
   if (VMCMode == 0 || VMCMode == 1) //(0,0,0) (0,0,1)
   {
-    qmc = std::make_unique<VMC>(project_data, w, psi, h, comm, enable_profiling);
+    qmc = std::make_unique<VMC>(project_data, w, psi, h, RandomNumberControl::Children, comm, enable_profiling);
   }
   else if (VMCMode == 2 || VMCMode == 3)
   {

src/QMCDrivers/WFOpt/QMCFixedSampleLinearOptimize.cpp

@@ -19,6 +19,7 @@
 #include "Particle/HDFWalkerIO.h"
 #include "OhmmsData/AttributeSet.h"
 #include "Message/CommOperators.h"
+#include "RandomNumberControl.h"
 #include "QMCDrivers/WFOpt/QMCCostFunctionBase.h"
 #include "QMCDrivers/WFOpt/QMCCostFunction.h"
 #include "QMCDrivers/VMC/VMC.h"
@@ -647,7 +648,7 @@ bool QMCFixedSampleLinearOptimize::processOptXML(xmlNodePtr opt_xml, const std::
 
   // Destroy old object to stop timer to correctly order timer with object lifetime scope
   vmcEngine.reset(nullptr);
-  vmcEngine = std::make_unique<VMC>(project_data_, W, Psi, H, myComm, false);
+  vmcEngine = std::make_unique<VMC>(project_data_, W, Psi, H, RandomNumberControl::Children, myComm, false);
   vmcEngine->setUpdateMode(vmcMove[0] == 'p');