Merge branch 'develop' into test_density

CMake/ctest_script.cmake

@@ -2,7 +2,11 @@
 # Usage:  ctest -s script,build
 #   build = debug / optimized / valgrind / coverage
 # Note: this test will use use the number of processors defined in the variable N_PROCS,
-#   the enviornmental variable N_PROCS, or the number of processors availible (if not specified)
+#   the enviornmental variables
+#   N_PROCS, or the number of processors availible (if not specified)
+#   N_PROCS_BUILD, or N_PROCS (if not specified)
+#   N_CONCURRENT_TESTS, or N_PROCS (if not specified)
+#   TEST_SITE_NAME, or HOSTNAME (if not specified)
 
 # Set platform specific variables
 SITE_NAME( HOSTNAME )
@@ -54,12 +58,6 @@ ELSEIF( ${HOSTNAME} MATCHES "titan" )
     SET( CTEST_CMAKE_GENERATOR "Unix Makefiles")
     SET( CTEST_SITE "titan.ccs.ornl.gov" )
     SET( N_PROCS_BUILD 8 )
-ELSEIF( ${HOSTNAME} MATCHES "cetus" )
-# Setup for cetus.alcf.anl.gov BlueGene/Q
-    SET( CTEST_CMAKE_GENERATOR "Unix Makefiles")
-    SET( CTEST_SITE "cetus.alcf.anl.gov" )
-    SET( N_PROCS 24)
-    SET( TEST_PARALLEL_LEVEL 1 ) 
 ELSEIF( ${HOSTNAME} MATCHES "billmp1" )
 # Setup for billmp1.ornl.gov Mac
     SET( CC /opt/mpich/install/mpich-3.2/bin/mpicc )
@@ -76,12 +74,6 @@ ELSEIF( ${HOSTNAME} MATCHES "billmp1" )
     ELSE()
         SET( CTEST_BUILD_NAME Clang-Release-Mac )
     ENDIF()
-ELSEIF( ${HOSTNAME} MATCHES "ryzen-box" )
-    SET( CC mpicc )
-    SET( CXX mpicxx )
-    SET( CTEST_CMAKE_GENERATOR "Unix Makefiles")
-    SET( QMC_OPTIONS "${QMC_OPTIONS};-DCMAKE_PREFIX_PATH=/opt/OpenBLAS" )
-    SET( N_PROCS 16)
 ELSE()
     MESSAGE( MESSAGE "Unknown host: ${HOSTNAME}. Using generic setting." )
     SET( CTEST_CMAKE_GENERATOR "Unix Makefiles")
@@ -159,12 +151,12 @@ IF( NOT DEFINED N_PROCS )
     ENDIF()
 ENDIF()
 
+MESSAGE("Testing with ${N_PROCS} processors")
+
 # Set the number of processors
 IF( NOT DEFINED N_PROCS_BUILD )
-     IF ( DEFINED $ENV{N_PROCS_BUILD} )
     SET( N_PROCS_BUILD $ENV{N_PROCS_BUILD} )
 ENDIF()	
-ENDIF()	
 
 # Set basic variables
 SET( CTEST_PROJECT_NAME "QMCPACK" )
@@ -183,13 +175,12 @@ IF ( BUILD_SERIAL )
     SET( CTEST_BUILD_COMMAND "${MAKE_CMD} -i" )
 ELSEIF ( DEFINED N_PROCS_BUILD )
     SET( CTEST_BUILD_COMMAND "${MAKE_CMD} -i -j ${N_PROCS_BUILD}" )
+    MESSAGE("Building with ${N_PROCS_BUILD} processors")
 ELSE()
     SET( CTEST_BUILD_COMMAND "${MAKE_CMD} -i -j ${N_PROCS}" )
+    MESSAGE("Building with ${N_PROCS} processors")
 ENDIF()
 
-MESSAGE("Building with ${N_PROCS_BUILD} processors")
-MESSAGE("Testing with ${N_PROCS} processors")
-
 # Set valgrind options
 SET( VALGRIND_COMMAND_OPTIONS  "--tool=memcheck --leak-check=yes --track-fds=yes --num-callers=50 --show-reachable=yes --suppressions=${QMC_SOURCE_DIR}/src/ValgrindSuppresionFile" )
 IF ( USE_VALGRIND )
@@ -272,11 +263,14 @@ ENDIF()
 MESSAGE("Configure options:")
 MESSAGE("   ${CTEST_OPTIONS}")
 
-
+IF ( NOT DEFINED CTEST_SITE )
-# Configure and run the tests
+    SET( CTEST_SITE $ENV{TEST_SITE_NAME} )
+ENDIF()
 IF ( NOT DEFINED CTEST_SITE )
     SET( CTEST_SITE ${HOSTNAME} )
 ENDIF()
+
+# Configure and run the tests
 CTEST_START("${CTEST_DASHBOARD}")
 CTEST_UPDATE()
 CTEST_CONFIGURE(
@@ -294,7 +288,7 @@ ELSEIF (CTEST_COVERAGE_COMMAND)
   # Skip the normal tests when doing coverage
 ELSE()
 #    CTEST_TEST( INCLUDE short PARALLEL_LEVEL ${N_PROCS} )
-    IF( DEFINED TEST_PARALLEL_LEVEL )
+    IF( DEFINED ENV{N_CONCURRENT_TESTS} )
          CTEST_TEST( PARALLEL_LEVEL ${TEST_PARALLEL_LEVEL} )
     ELSE()
          CTEST_TEST( PARALLEL_LEVEL ${N_PROCS} )

src/LongRange/EwaldHandler.h

@@ -61,6 +61,7 @@ public:
   EwaldHandler(ParticleSet& ref, mRealType kc_in=-1.0)
     : LRHandlerBase(kc_in)
   {
+    LRHandlerBase::ClassName="EwaldHandler";
     Sigma=LR_kc=ref.Lattice.LR_kc;
   }
 

src/LongRange/EwaldHandler3D.h

@@ -47,6 +47,7 @@ public:
   EwaldHandler3D(ParticleSet& ref, mRealType kc_in=-1.0)
     : LRHandlerBase(kc_in)
   {
+    LRHandlerBase::ClassName="EwaldHandler3D";
     Sigma=LR_kc=ref.Lattice.LR_kc;
   }
 
@@ -105,6 +106,16 @@ public:
   {
     return -2.0*Sigma*std::exp(-Sigma*Sigma*r*r)/(std::sqrt(M_PI)*r) - erfc(Sigma*r)*rinv*rinv;
   }
+  /**  evaluate the first derivative of the long range part (in real space) at r
+   *
+   * @param r  radius
+   */
+  inline mRealType lrDf(mRealType r)
+  {
+    mRealType rinv=1.0/r;
+    return 2.0*Sigma*std::exp(-Sigma*Sigma*r*r)/(std::sqrt(M_PI)*r) - erf(Sigma*r)*rinv*rinv;
+  }
+
 
   void fillFk(KContainer& KList);
 

src/LongRange/LRHandlerBase.h

@@ -62,7 +62,7 @@ struct LRHandlerBase
 
   
   //constructor
-  explicit LRHandlerBase(mRealType kc):LR_kc(kc) {}
+  explicit LRHandlerBase(mRealType kc):LR_kc(kc),ClassName("LRHandlerBase") {}
 
   // virtual destructor
   virtual ~LRHandlerBase() {}
@@ -256,9 +256,18 @@ struct LRHandlerBase
   virtual mRealType evaluateLR(mRealType r)=0;
   virtual mRealType srDf(mRealType r, mRealType rinv)=0;
 
+  virtual mRealType lrDf(mRealType r)
+  {
+    APP_ABORT("Error: lrDf(r) is not implemented in "+ClassName+"\n");
+    return 0.0;
+  };
+
   /** make clone */
   virtual LRHandlerBase* makeClone(ParticleSet& ref)=0;
   
+  protected:
+    std::string ClassName;
+
 };
 
 /** LRHandler without breakup.

src/LongRange/LRHandlerSRCoulomb.h

@@ -76,6 +76,7 @@ public:
     rV_force(0), rV_energy(0), drV_force(0), rV_stress(0), drV_stress(0)
 
   {
+    LRHandlerBase::ClassName="LRHandlerSRCoulomb";
     myFunc.reset(ref);
   }
    

src/LongRange/LRHandlerTemp.h

@@ -54,10 +54,12 @@ public:
   BreakupBasisType Basis; //This needs a Lattice for the constructor...
   Func myFunc;
 
+
   //Constructor
   LRHandlerTemp(ParticleSet& ref, mRealType kc_in=-1.0):
     LRHandlerBase(kc_in),FirstTime(true), Basis(ref.LRBox)
   {
+    LRHandlerBase::ClassName="LRHandlerTemp";
     myFunc.reset(ref);
   }
 
@@ -144,6 +146,22 @@ public:
       v += coefs[n]*Basis.h(n,r);
     return v;
   }
+  /** evaluate the contribution from the long-range part for for spline
+   */
+  inline mRealType lrDf(mRealType r)
+  {
+    mRealType dv=0.0;
+    if(r<LR_rc)
+    {
+      for(int n=0; n<coefs.size(); n++)
+        dv += coefs[n]*Basis.df(n,r);
+    }
+    else
+      dv=myFunc.df(r);
+
+    return dv;
+  }
+
 
   inline mRealType evaluateSR_k0()
   {
@@ -260,6 +278,7 @@ private:
     //  Fk[ki] = evalFk(k); //Call derived fn.
     //}
   }
+
 };
 }
 #endif

src/LongRange/LRRPABFeeHandlerTemp.h

@@ -56,6 +56,7 @@ struct LRRPABFeeHandlerTemp: public LRHandlerBase
   LRRPABFeeHandlerTemp(ParticleSet& ref, mRealType kc_in=-1.0):
     LRHandlerBase(kc_in),FirstTime(true), Basis(ref.Lattice)
   {
+    LRHandlerBase::ClassName="LRRPAFeeHandlerTemp";
     myFunc.reset(ref);
   }
 

src/LongRange/LRRPAHandlerTemp.h

@@ -56,6 +56,7 @@ struct LRRPAHandlerTemp: public LRHandlerBase
   LRRPAHandlerTemp(ParticleSet& ref, mRealType kc_in=-1.0):
     LRHandlerBase(kc_in),FirstTime(true), Basis(ref.Lattice)
   {
+    LRHandlerBase::ClassName="LRRPAHandlerTemp";
     myFunc.reset(ref);
   }
 
@@ -135,7 +136,6 @@ struct LRRPAHandlerTemp: public LRHandlerBase
     return df;
   }
 
-
   /** evaluate the contribution from the long-range part for for spline
    */
   inline mRealType evaluateLR(mRealType r)

src/QMCWaveFunctions/Jastrow/JeeIOrbitalSoA.h

@@ -77,8 +77,8 @@ class JeeIOrbitalSoA: public WaveFunctionComponent
   Array<std::vector<int>,2> elecs_inside;
   Array<std::vector<valT>,2> elecs_inside_dist;
   Array<std::vector<posT>,2> elecs_inside_displ;
-  /// the ions around
+  /// the ids of ions within the cutoff radius of an electron on which a move is proposed
-  std::vector<int> ions_nearby;
+  std::vector<int> ions_nearby_old, ions_nearby_new;
 
   /// work buffer size
   size_t Nbuffer;
@@ -174,7 +174,8 @@ public:
     elecs_inside.resize(eGroups,Nion);
     elecs_inside_dist.resize(eGroups,Nion);
     elecs_inside_displ.resize(eGroups,Nion);
-    ions_nearby.resize(Nion);
+    ions_nearby_old.resize(Nion);
+    ions_nearby_new.resize(Nion);
     Ion_cutoff.resize(Nion, 0.0);
 
     //initialize buffers
@@ -416,7 +417,7 @@ public:
 
     const DistanceTableData& eI_table=(*P.DistTables[myTableID]);
     const DistanceTableData& ee_table=(*P.DistTables[0]);
-    cur_Uat=computeU(P, iat, P.GroupID[iat], eI_table.Temp_r.data(), ee_table.Temp_r.data());
+    cur_Uat=computeU(P, iat, P.GroupID[iat], eI_table.Temp_r.data(), ee_table.Temp_r.data(), ions_nearby_new);
     DiffVal=Uat[iat]-cur_Uat;
     return std::exp(DiffVal);
   }
@@ -427,7 +428,7 @@ public:
       ratios[k]=std::exp(Uat[VP.refPtcl] -
                          computeU(VP.refPS, VP.refPtcl, VP.refPS.GroupID[VP.refPtcl],
                                   VP.DistTables[myTableID]->Distances[k],
-                                  VP.DistTables[0]->Distances[k]));
+                                  VP.DistTables[0]->Distances[k], ions_nearby_old));
   }
 
   void evaluateRatiosAlltoOne(ParticleSet& P, std::vector<ValueType>& ratios)
@@ -438,7 +439,7 @@ public:
 
     for(int jg=0; jg<eGroups; ++jg)
     {
-      const valT sumU=computeU(P, -1, jg, eI_table.Temp_r.data(), ee_table.Temp_r.data());
+      const valT sumU=computeU(P, -1, jg, eI_table.Temp_r.data(), ee_table.Temp_r.data(), ions_nearby_new);
 
       for(int j=P.first(jg); j<P.last(jg); ++j)
       {
@@ -471,7 +472,7 @@ public:
     const DistanceTableData& eI_table=(*P.DistTables[myTableID]);
     const DistanceTableData& ee_table=(*P.DistTables[0]);
     computeU3(P, iat, eI_table.Temp_r.data(), eI_table.Temp_dr, ee_table.Temp_r.data(), ee_table.Temp_dr,
-              cur_Uat, cur_dUat, cur_d2Uat, newUk, newdUk, newd2Uk);
+              cur_Uat, cur_dUat, cur_d2Uat, newUk, newdUk, newd2Uk, ions_nearby_new);
     DiffVal=Uat[iat]-cur_Uat;
     grad_iat+=cur_dUat;
     return std::exp(DiffVal);
@@ -485,11 +486,11 @@ public:
     const DistanceTableData& ee_table=(*P.DistTables[0]);
     // get the old value, grad, lapl
     computeU3(P, iat, eI_table.Distances[iat], eI_table.Displacements[iat], ee_table.Distances[iat], ee_table.Displacements[iat],
-              Uat[iat], dUat_temp, d2Uat[iat], oldUk, olddUk, oldd2Uk);
+              Uat[iat], dUat_temp, d2Uat[iat], oldUk, olddUk, oldd2Uk, ions_nearby_old);
     if(UpdateMode == ORB_PBYP_RATIO)
     {//ratio-only during the move; need to compute derivatives
       computeU3(P, iat, eI_table.Temp_r.data(), eI_table.Temp_dr, ee_table.Temp_r.data(), ee_table.Temp_dr,
-                cur_Uat, cur_dUat, cur_d2Uat, newUk, newdUk, newd2Uk);
+                cur_Uat, cur_dUat, cur_d2Uat, newUk, newdUk, newd2Uk, ions_nearby_new);
     }
 
     #pragma omp simd
@@ -515,29 +516,20 @@ public:
 
     const int ig = P.GroupID[iat];
     // update compact list elecs_inside
-    for (int jat=0; jat < Nion; jat++)
+    // if the old position exists in elecs_inside
+    for (int iind=0; iind<ions_nearby_old.size(); iind++)
     {
-      bool inside = eI_table.Temp_r[jat] < Ion_cutoff[jat];
+      int jat=ions_nearby_old[iind];
       auto iter = find(elecs_inside(ig,jat).begin(), elecs_inside(ig,jat).end(), iat);
       auto iter_dist = elecs_inside_dist(ig,jat).begin()+std::distance(elecs_inside(ig,jat).begin(),iter);
       auto iter_displ = elecs_inside_displ(ig,jat).begin()+std::distance(elecs_inside(ig,jat).begin(),iter);
-      if(inside)
+      if(eI_table.Temp_r[jat] < Ion_cutoff[jat]) // the new position is still inside
-      {
-        if(iter==elecs_inside(ig,jat).end())
-        {
-          elecs_inside(ig,jat).push_back(iat);
-          elecs_inside_dist(ig,jat).push_back(eI_table.Temp_r[jat]);
-          elecs_inside_displ(ig,jat).push_back(eI_table.Temp_dr[jat]);
-        }
-        else
       {
         *iter_dist = eI_table.Temp_r[jat];
         *iter_displ = eI_table.Temp_dr[jat];
-        }
+        *std::find(ions_nearby_new.begin(), ions_nearby_new.end(), jat) = -1;
       }
       else
-      {
-        if(iter!=elecs_inside(ig,jat).end())
       {
         *iter = elecs_inside(ig,jat).back();
         elecs_inside(ig,jat).pop_back();
@@ -547,6 +539,17 @@ public:
         elecs_inside_displ(ig,jat).pop_back();
       }
     }
+
+    // if the old position doesn't exist in elecs_inside but the new position do
+    for (int iind=0; iind<ions_nearby_new.size(); iind++)
+    {
+      int jat=ions_nearby_new[iind];
+      if(jat>=0)
+      {
+        elecs_inside(ig,jat).push_back(iat);
+        elecs_inside_dist(ig,jat).push_back(eI_table.Temp_r[jat]);
+        elecs_inside_displ(ig,jat).push_back(eI_table.Temp_dr[jat]);
+      }
     }
   }
 
@@ -560,7 +563,7 @@ public:
     for(int jel=0; jel<Nelec; ++jel)
     {
       computeU3(P, jel, eI_table.Distances[jel], eI_table.Displacements[jel], ee_table.Distances[jel], ee_table.Displacements[jel],
-                Uat[jel], dUat_temp, d2Uat[jel], newUk, newdUk, newd2Uk, true);
+                Uat[jel], dUat_temp, d2Uat[jel], newUk, newdUk, newd2Uk, ions_nearby_new, true);
       dUat(jel) = dUat_temp;
       // add the contribution from the upper triangle
       #pragma omp simd
@@ -581,7 +584,8 @@ public:
   }
 
   inline valT computeU(const ParticleSet& P, int jel, int jg,
-                       const RealType* distjI, const RealType* distjk)
+                       const RealType* distjI, const RealType* distjk,
+                       std::vector<int>& ions_nearby)
   {
     const DistanceTableData& eI_table=(*P.DistTables[myTableID]);
 
@@ -717,7 +721,8 @@ public:
                         const RealType* distjI, const RowContainer& displjI,
                         const RealType* distjk, const RowContainer& displjk,
                         valT& Uj, posT& dUj, valT& d2Uj,
-                        Vector<valT>& Uk, gContainer_type& dUk, Vector<valT>& d2Uk, bool triangle=false)
+                        Vector<valT>& Uk, gContainer_type& dUk, Vector<valT>& d2Uk,
+                        std::vector<int>& ions_nearby, bool triangle=false)
   {
     constexpr valT czero(0);
 

tests/test_automation/nightly_anl_bora.sh

@@ -5,14 +5,15 @@
 # Run the "short" nightlies
 # 
 
+export TEST_SITE_NAME=bora.alcf.anl.gov
+export N_PROCS_BUILD=24
 export N_PROCS=32
 export CC=mpicc
 export CXX=mpicxx
 export BOOST_ROOT=/sandbox/opt/qmcdev/trunk/external_codes/boost_1_55_0
 
-QE_BIN=/sandbox/opt/qe-6.2.1/bin
+QE_BIN=/sandbox/opt/qe-stable/qe-6.2.1/bin
 QMC_DATA=/sandbox/yeluo/benchmark
-site_name=bora.alcf.anl.gov
 
 #Must be an absolute path
 place=/sandbox/QMCPACK_CI_BUILDS_DO_NOT_REMOVE
@@ -68,7 +69,7 @@ then
   mkdir -p $place/log/$entry/$mydate
 fi
 
-CTEST_FLAGS="-D QE_BIN=$QE_BIN -D QMC_DATA=$QMC_DATA -D CTEST_SITE=$site_name"
+CTEST_FLAGS="-D QE_BIN=$QE_BIN -D QMC_DATA=$QMC_DATA"
 
 if [[ $sys == *"Complex"* ]]; then
   CTEST_FLAGS="$CTEST_FLAGS -D QMC_COMPLEX=1"

tests/test_automation/nightly_anl_cetus.sub

@@ -11,6 +11,10 @@
 # Run the "short" nightlies, requeue if an executable is built
 # 
 
+export TEST_SITE_NAME=cetus.alcf.anl.gov
+export N_PROCS_BUILD=24
+export N_CONCURRENT_TESTS=1
+
 #Must be an absolute path
 place=/projects/PSFMat/QMCPACK_CI_BUILDS_DO_NOT_REMOVE