Offload one-body Jastrow ratio calculation for NLPP

src/Particle/DTModes.h

@@ -25,21 +25,25 @@ enum class DTModes : uint_fast8_t
    * DT consumers should know if full table is needed or not and request via addTable.
    */
   NEED_FULL_TABLE_ANYTIME = 0x1,
+  /** For distance tables of virtual particle (VP) sets constructed based on this table, whether full table is needed on host
+   * The corresponding DT of VP need to set MW_EVALUATE_RESULT_NO_TRANSFER_TO_HOST accordingly.
+   */
+  NEED_VP_FULL_TABLE_ON_HOST = 0x2,
   /** whether temporary data set on the host is updated or not when a move is proposed.
    * Considering transferring data from accelerator to host is relatively expensive,
    * only request this when data on host is needed for unoptimized code path.
    * This flag affects three subroutines mw_move, mw_updatePartial, mw_finalizePbyP in DistanceTable.
    */
-  NEED_TEMP_DATA_ON_HOST = 0x2,
+  NEED_TEMP_DATA_ON_HOST = 0x4,
   /** skip data transfer back to host after mw_evalaute full distance table.
    * this optimization can be used for distance table consumed directly on the device without copying back to the host.
    */
-  MW_EVALUATE_RESULT_NO_TRANSFER_TO_HOST = 0x4,
+  MW_EVALUATE_RESULT_NO_TRANSFER_TO_HOST = 0x8,
   /** whether full table needs to be ready at anytime or not after donePbyP
    * Optimization can be implemented during forward PbyP move when the full table is not needed all the time.
    * DT consumers should know if full table is needed or not and request via addTable.
    */
-  NEED_FULL_TABLE_ON_HOST_AFTER_DONEPBYP = 0x8,
+  NEED_FULL_TABLE_ON_HOST_AFTER_DONEPBYP = 0x16,
 };
 
 constexpr bool operator&(DTModes x, DTModes y)

src/Particle/VirtualParticleSet.cpp

@@ -48,7 +48,7 @@ VirtualParticleSet::VirtualParticleSet(const ParticleSet& p, int nptcl) : Partic
 
   //create distancetables
   for (int i = 0; i < refPS.getNumDistTables(); ++i)
-    if (refPS.getDistTable(i).getModes() & DTModes::NEED_TEMP_DATA_ON_HOST)
+    if (refPS.getDistTable(i).getModes() & DTModes::NEED_VP_FULL_TABLE_ON_HOST)
       addTable(refPS.getDistTable(i).get_origin());
     else
       addTable(refPS.getDistTable(i).get_origin(), DTModes::MW_EVALUATE_RESULT_NO_TRANSFER_TO_HOST);

src/QMCHamiltonians/CoulombPBCAA.cpp

@@ -205,8 +205,7 @@ void CoulombPBCAA::mw_evaluate(const RefVectorWithLeader<OperatorBase>& o_list,
     }
   }
   else
-    for (int iw = 0; iw < o_list.size(); iw++)
-      o_list[iw].evaluate(p_list[iw]);
+    OperatorBase::mw_evaluate(o_list, wf_list, p_list);
 }
 
 CoulombPBCAA::Return_t CoulombPBCAA::evaluateWithIonDerivs(ParticleSet& P,

src/QMCWaveFunctions/BsplineFactory/HybridRepCenterOrbitals.h

@@ -443,7 +443,7 @@ class HybridRepCenterOrbitals
 
   void set_info(const ParticleSet& ions, ParticleSet& els, const std::vector<int>& mapping)
   {
-    myTableID  = els.addTable(ions);
+    myTableID  = els.addTable(ions, DTModes::NEED_VP_FULL_TABLE_ON_HOST);
     Super2Prim = mapping;
   }
 

src/QMCWaveFunctions/CMakeLists.txt

@@ -54,6 +54,7 @@ set(JASTROW_SRCS
     Jastrow/RadialJastrowBuilder.cpp
     Jastrow/CountingJastrowBuilder.cpp
     Jastrow/RPAJastrow.cpp
+    Jastrow/J1OrbitalSoA.cpp
     Jastrow/J2OrbitalSoA.cpp
     Jastrow/J2OMPTarget.cpp
     LatticeGaussianProduct.cpp

src/QMCWaveFunctions/ExampleHeComponent.h

@@ -30,7 +30,7 @@ class ExampleHeComponent : public WaveFunctionComponent
       : WaveFunctionComponent("ExampleHeComponent"),
         ions_(ions),
         my_table_ee_idx_(els.addTable(els)),
-        my_table_ei_idx_(els.addTable(ions)){};
+        my_table_ei_idx_(els.addTable(ions, DTModes::NEED_VP_FULL_TABLE_ON_HOST)){};
 
   using OptVariablesType = optimize::VariableSet;
   using PtclGrpIndexes   = QMCTraits::PtclGrpIndexes;

src/QMCWaveFunctions/Jastrow/J1OrbitalSoA.cpp

@@ -0,0 +1,152 @@
+//////////////////////////////////////////////////////////////////////////////////////
+// This file is distributed under the University of Illinois/NCSA Open Source License.
+// See LICENSE file in top directory for details.
+//
+// Copyright (c) 2022 QMCPACK developers.
+//
+// File developed by: Ye Luo, yeluo@anl.gov, Argonne National Laboratory
+//
+// File created by: Ye Luo, yeluo@anl.gov, Argonne National Laboratory
+//////////////////////////////////////////////////////////////////////////////////////
+// -*- C++ -*-
+
+
+#include "J1OrbitalSoA.h"
+#include "SoaDistanceTableABOMPTarget.h"
+#include "ResourceCollection.h"
+
+namespace qmcplusplus
+{
+
+template<typename T>
+struct J1OrbitalSoAMultiWalkerMem : public Resource
+{
+  // fused buffer for fast transfer
+  Vector<char, OffloadPinnedAllocator<char>> transfer_buffer;
+  // multi walker result
+  Vector<T, OffloadPinnedAllocator<T>> mw_vals;
+  // multi walker -1
+  Vector<int, OffloadPinnedAllocator<int>> mw_minus_one;
+
+  void resize_minus_one(size_t size)
+  {
+    if (mw_minus_one.size() < size)
+    {
+      mw_minus_one.resize(size, -1);
+      mw_minus_one.updateTo();
+    }
+  }
+
+  J1OrbitalSoAMultiWalkerMem() : Resource("J1OrbitalSoAMultiWalkerMem") {}
+
+  J1OrbitalSoAMultiWalkerMem(const J1OrbitalSoAMultiWalkerMem&) : J1OrbitalSoAMultiWalkerMem() {}
+
+  Resource* makeClone() const override { return new J1OrbitalSoAMultiWalkerMem(*this); }
+};
+
+template<typename FT>
+J1OrbitalSoA<FT>::J1OrbitalSoA(const std::string& obj_name, const ParticleSet& ions, ParticleSet& els, bool use_offload)
+    : WaveFunctionComponent("J1OrbitalSoA", obj_name),
+      use_offload_(use_offload),
+      myTableID(els.addTable(ions, use_offload ? DTModes::ALL_OFF : DTModes::NEED_VP_FULL_TABLE_ON_HOST)),
+      Nions(ions.getTotalNum()),
+      Nelec(els.getTotalNum()),
+      NumGroups(ions.groups()),
+      Ions(ions)
+{
+  if (myName.empty())
+    throw std::runtime_error("J1OrbitalSoA object name cannot be empty!");
+
+  if (use_offload_)
+    assert(ions.getCoordinates().getKind() == DynamicCoordinateKind::DC_POS_OFFLOAD);
+
+  initialize(els);
+
+  // set up grp_ids
+  grp_ids.resize(Nions);
+  int count = 0;
+  for (int ig = 0; ig < NumGroups; ig++)
+    for (int j = ions.first(ig); j < ions.last(ig); j++)
+      grp_ids[count++] = ig;
+  assert(count == Nions);
+  grp_ids.updateTo();
+}
+
+template<typename FT>
+J1OrbitalSoA<FT>::~J1OrbitalSoA() = default;
+
+template<typename FT>
+void J1OrbitalSoA<FT>::createResource(ResourceCollection& collection) const
+{
+  collection.addResource(std::make_unique<J1OrbitalSoAMultiWalkerMem<RealType>>());
+}
+
+template<typename FT>
+void J1OrbitalSoA<FT>::acquireResource(ResourceCollection& collection,
+                                       const RefVectorWithLeader<WaveFunctionComponent>& wfc_list) const
+{
+  auto& wfc_leader = wfc_list.getCastedLeader<J1OrbitalSoA<FT>>();
+  auto res_ptr     = dynamic_cast<J1OrbitalSoAMultiWalkerMem<RealType>*>(collection.lendResource().release());
+  if (!res_ptr)
+    throw std::runtime_error("VirtualParticleSet::acquireResource dynamic_cast failed");
+  wfc_leader.mw_mem_.reset(res_ptr);
+}
+
+template<typename FT>
+void J1OrbitalSoA<FT>::releaseResource(ResourceCollection& collection,
+                                       const RefVectorWithLeader<WaveFunctionComponent>& wfc_list) const
+{
+  auto& wfc_leader = wfc_list.getCastedLeader<J1OrbitalSoA<FT>>();
+  collection.takebackResource(std::move(wfc_leader.mw_mem_));
+}
+
+template<typename FT>
+void J1OrbitalSoA<FT>::mw_evaluateRatios(const RefVectorWithLeader<WaveFunctionComponent>& wfc_list,
+                                         const RefVectorWithLeader<const VirtualParticleSet>& vp_list,
+                                         std::vector<std::vector<ValueType>>& ratios) const
+{
+  if (!use_offload_)
+  {
+    WaveFunctionComponent::mw_evaluateRatios(wfc_list, vp_list, ratios);
+    return;
+  }
+
+  // add early return to prevent from accessing vp_list[0]
+  if (wfc_list.size() == 0)
+    return;
+  auto& wfc_leader        = wfc_list.getCastedLeader<J1OrbitalSoA<FT>>();
+  auto& vp_leader         = vp_list.getLeader();
+  const auto& mw_refPctls = vp_leader.getMultiWalkerRefPctls();
+  auto& mw_vals           = wfc_leader.mw_mem_->mw_vals;
+  auto& mw_minus_one      = wfc_leader.mw_mem_->mw_minus_one;
+  const int nw            = wfc_list.size();
+
+  const size_t nVPs = mw_refPctls.size();
+  mw_vals.resize(nVPs);
+  wfc_leader.mw_mem_->resize_minus_one(nVPs);
+
+  const auto& dt_leader(vp_leader.getDistTableAB(wfc_leader.myTableID));
+
+  FT::mw_evaluateV(NumGroups, GroupFunctors.data(), wfc_leader.Nions, grp_ids.data(), nVPs, mw_minus_one.data(),
+                   dt_leader.getMultiWalkerDataPtr(), dt_leader.getPerTargetPctlStrideSize(), mw_vals.data(),
+                   wfc_leader.mw_mem_->transfer_buffer);
+
+  size_t ivp = 0;
+  for (int iw = 0; iw < nw; ++iw)
+  {
+    const VirtualParticleSet& vp = vp_list[iw];
+    auto& wfc                    = wfc_list.getCastedElement<J1OrbitalSoA<FT>>(iw);
+    for (int k = 0; k < vp.getTotalNum(); ++k, ivp++)
+      ratios[iw][k] = std::exp(wfc.Vat[mw_refPctls[ivp]] - mw_vals[ivp]);
+  }
+  assert(ivp == nVPs);
+}
+
+template class J1OrbitalSoA<BsplineFunctor<QMCTraits::RealType>>;
+template class J1OrbitalSoA<
+    CubicSplineSingle<QMCTraits::RealType, CubicBspline<QMCTraits::RealType, LINEAR_1DGRID, FIRSTDERIV_CONSTRAINTS>>>;
+template class J1OrbitalSoA<UserFunctor<QMCTraits::RealType>>;
+template class J1OrbitalSoA<ShortRangeCuspFunctor<QMCTraits::RealType>>;
+template class J1OrbitalSoA<PadeFunctor<QMCTraits::RealType>>;
+template class J1OrbitalSoA<Pade2ndOrderFunctor<QMCTraits::RealType>>;
+} // namespace qmcplusplus