Merge pull request #242 from ye-luo/add-delayed-update

Add delayed update

src/CMakeLists.txt

@@ -178,4 +178,6 @@ ENDIF()
 
   SUBDIRS(Particle/tests)
 
+  SUBDIRS(QMCWaveFunctions)
+
   SUBDIRS(Drivers)

src/Drivers/CMakeLists.txt

@@ -1,29 +1,20 @@
-if(QMC_BUILD_LEVEL GREATER 4)
-# add apps XYZ.cpp, e.g., qmc_particles.cpp
-#SET(ESTEST einspline_smp einspline_spo qmc_particles moveonsphere twobody ptclset)
-SET(ESTEST check_wfc check_spo check_determinant)
-
-FOREACH(p ${ESTEST})
-  ADD_EXECUTABLE( ${p}  ${p}.cpp)
-  TARGET_LINK_LIBRARIES(${p} qmcbase qmcutil ${QMC_UTIL_LIBS} ${MPI_LIBRARY})
-ENDFOREACH(p ${ESTEST})
-
-ADD_LIBRARY(miniwfs ../QMCWaveFunctions/WaveFunction.cpp ../QMCWaveFunctions/SPOSet_builder.cpp)
-
-SET(DRIVERS miniqmc miniqmc_sync_move)
+#//////////////////////////////////////////////////////////////////////////////////////
+#// This file is distributed under the University of Illinois/NCSA Open Source License.
+#// See LICENSE file in top directory for details.
+#//
+#// Copyright (c) 2019 QMCPACK developers.
+#//
+#// File developed by: Ye Luo, [email protected], Argonne National Laboratory
+#//
+#// File created by: Ye Luo, [email protected], Argonne National Laboratory
+#//////////////////////////////////////////////////////////////////////////////////////
+
+SET(DRIVERS check_spo check_wfc miniqmc miniqmc_sync_move)
 
 FOREACH(p ${DRIVERS})
   ADD_EXECUTABLE( ${p}  ${p}.cpp)
-  TARGET_LINK_LIBRARIES(${p} miniwfs qmcbase qmcutil ${QMC_UTIL_LIBS} ${MPI_LIBRARY})
+  TARGET_LINK_LIBRARIES(${p} qmcwfs qmcbase qmcutil ${QMC_UTIL_LIBS} ${MPI_LIBRARY})
 ENDFOREACH(p ${ESTEST})
 
-endif()
-
 SUBDIRS(tests)
 
-#SET(boost_test exchange_walker)
-#FOREACH(p ${boost_test})
-#  ADD_EXECUTABLE( ${p}  ${p}.cpp)
-#  TARGET_LINK_LIBRARIES(${p} qmcbase qmcutil ${QMC_UTIL_LIBS} boost ${MPI_LIBRARY})
-#ENDFOREACH(p ${boost_test})
-

src/Drivers/check_spo.cpp

@@ -249,9 +249,9 @@ int main(int argc, char** argv)
       // VMC
       for (int iel = 0; iel < nels; ++iel)
       {
-        PosType pos = els.R[iel] + delta[iel];
-        spo.evaluate_vgh(pos);
-        spo_ref.evaluate_vgh(pos);
+        els.makeMove(iel, delta[iel]);
+        spo.evaluate_vgh(els, iel);
+        spo_ref.evaluate_vgh(els, iel);
         // accumulate error
         for (int ib = 0; ib < spo.nBlocks; ib++)
           for (int n = 0; n < spo.nSplinesPerBlock; n++)
@@ -272,7 +272,7 @@ int main(int argc, char** argv)
           }
         if (ur[iel] < accept)
         {
-          els.R[iel] = pos;
+          els.acceptMove(iel);
           my_accepted++;
         }
       }
@@ -288,11 +288,13 @@ int main(int argc, char** argv)
 
         for (int nn = 0; nn < nnF; ++nn)
         {
+          int iel = nn + iat * zval;
           for (int k = 0; k < nknots; k++)
           {
-            PosType pos = centerP + r * rOnSphere[k];
-            spo.evaluate_v(pos);
-            spo_ref.evaluate_v(pos);
+            PosType delta_qp = centerP + r * rOnSphere[k] - els.R[iel];
+            els.makeMove(iel, delta_qp);
+            spo.evaluate_v(els, iel);
+            spo_ref.evaluate_v(els, iel);
             // accumulate error
             for (int ib = 0; ib < spo.nBlocks; ib++)
               for (int n = 0; n < spo.nSplinesPerBlock; n++)