Remove test differences and fix build

Signed-off-by: Steven Hahn <[email protected]>

Author: quantumsteve

src/QMCWaveFunctions/LCAO/LCAOrbitalBuilderT.cpp

@@ -468,6 +468,7 @@ typename LCAOrbitalBuilderT<T>::BasisSet_t* LCAOrbitalBuilderT<T>::createBasisSe
   return mBasisSet;
 }
 #ifndef QMC_COMPLEX
+#ifndef MIXED_PRECISION
 template<>
 std::unique_ptr<SPOSetT<double>> LCAOrbitalBuilderT<double>::createWithCuspCorrection(
     xmlNodePtr cur,
@@ -484,7 +485,6 @@ std::unique_ptr<SPOSetT<double>> LCAOrbitalBuilderT<double>::createWithCuspCorre
     lcwc->setOrbitalSetSize(lcwc->lcao.getOrbitalSetSize());
     sposet = std::move(lcwc);
   }
-#ifndef MIXED_PRECISION
   // Create a temporary particle set to use for cusp initialization.
   // The particle coordinates left at the end are unsuitable for further
   // computations. The coordinates get set to nuclear positions, which

src/QMCWaveFunctions/LCAO/LCAOrbitalSetT.cpp

@@ -519,6 +519,41 @@ void LCAOrbitalSetT<T>::mw_evaluateVGLImplGEMM(const RefVectorWithLeader<SPOSetT
   }
 }
 
+template<typename T>
+void LCAOrbitalSetT<T>::mw_evaluateValueVPsImplGEMM(const RefVectorWithLeader<SPOSetT<T>>& spo_list,
+                                                    const RefVectorWithLeader<const VirtualParticleSetT<T>>& vp_list,
+                                                    OffloadMWVArray& vp_phi_v) const
+{
+  assert(this == &spo_list.getLeader());
+  auto& spo_leader = spo_list.template getCastedLeader<LCAOrbitalSetT<T>>();
+  //const size_t nw  = spo_list.size();
+  auto& vp_basis_v_mw = spo_leader.mw_mem_handle_.getResource().vp_basis_v_mw;
+  //Splatter basis_v
+  const size_t nVPs = vp_phi_v.size(0);
+  vp_basis_v_mw.resize(nVPs, BasisSetSize);
+
+  auto basis_list = spo_leader.extractBasisRefList(spo_list);
+  myBasisSet->mw_evaluateValueVPs(basis_list, vp_list, vp_basis_v_mw);
+  vp_basis_v_mw.updateFrom(); // TODO: remove this when gemm is implemented
+
+  if (Identity)
+  {
+    std::copy_n(vp_basis_v_mw.data_at(0, 0), this->OrbitalSetSize * nVPs, vp_phi_v.data_at(0, 0));
+  }
+  else
+  {
+    const size_t requested_orb_size = vp_phi_v.size(1);
+    assert(requested_orb_size <= this->OrbitalSetSize);
+    ValueMatrix C_partial_view(C->data(), requested_orb_size, BasisSetSize);
+    BLAS::gemm('T', 'N',
+               requested_orb_size, // MOs
+               nVPs,               // walkers * Virtual Particles
+               BasisSetSize,       // AOs
+               1, C_partial_view.data(), BasisSetSize, vp_basis_v_mw.data(), BasisSetSize, 0, vp_phi_v.data(),
+               requested_orb_size);
+  }
+}
+
 template<class T>
 void LCAOrbitalSetT<T>::mw_evaluateValue(const RefVectorWithLeader<SPOSetT<T>>& spo_list,
                                          const RefVectorWithLeader<ParticleSetT<T>>& P_list,
@@ -579,15 +614,20 @@ void LCAOrbitalSetT<T>::mw_evaluateDetRatios(const RefVectorWithLeader<SPOSetT<T
                                              const std::vector<const T*>& invRow_ptr_list,
                                              std::vector<std::vector<T>>& ratios_list) const
 {
-  const size_t nw = spo_list.size();
-  for (size_t iw = 0; iw < nw; iw++)
-  {
+  assert(this == &spo_list.getLeader());
+  auto& spo_leader = spo_list.template getCastedLeader<LCAOrbitalSetT<T>>();
+  auto& vp_phi_v   = spo_leader.mw_mem_handle_.getResource().vp_phi_v;
+
+  const size_t nVPs               = VirtualParticleSetT<T>::countVPs(vp_list);
+  const size_t requested_orb_size = psi_list[0].get().size();
+  vp_phi_v.resize(nVPs, requested_orb_size);
+
+  mw_evaluateValueVPsImplGEMM(spo_list, vp_list, vp_phi_v);
+
+  size_t index = 0;
+  for (size_t iw = 0; iw < vp_list.size(); iw++)
     for (size_t iat = 0; iat < vp_list[iw].getTotalNum(); iat++)
-    {
-      spo_list[iw].evaluateValue(vp_list[iw], iat, psi_list[iw]);
-      ratios_list[iw][iat] = simd::dot(psi_list[iw].get().data(), invRow_ptr_list[iw], psi_list[iw].get().size());
-    }
-  }
+      ratios_list[iw][iat] = simd::dot(vp_phi_v.data_at(index++, 0), invRow_ptr_list[iw], requested_orb_size);
 }
 
 template<class T>

src/QMCWaveFunctions/LCAO/LCAOrbitalSetT.h

@@ -358,6 +358,11 @@ class LCAOrbitalSetT : public SPOSetT<T>
                                 int iat,
                                 OffloadMWVArray& phi_v) const;
 
+  /// packed walker GEMM implementation with multi virtual particle sets
+  void mw_evaluateValueVPsImplGEMM(const RefVectorWithLeader<SPOSetT<T>>& spo_list,
+                                   const RefVectorWithLeader<const VirtualParticleSetT<T>>& vp_list,
+                                   OffloadMWVArray& phi_v) const;
+
   /// helper function for extracting a list of basis sets from a list of LCAOrbitalSet
   RefVectorWithLeader<basis_type> extractBasisRefList(const RefVectorWithLeader<SPOSetT<T>>& spo_list) const;
 

src/QMCWaveFunctions/tests/test_LCAO_diamondC_2x1x1.cpp

@@ -23,7 +23,8 @@
 #include "DistanceTable.h"
 #include "QMCWaveFunctions/SPOSet.h"
 #include "QMCWaveFunctions/LCAO/LCAOrbitalSet.h"
-#include <stdio.h>
+
+#include <cstdio>
 #include <string>
 #include <limits>
 
@@ -338,10 +339,9 @@ void test_LCAO_DiamondC_2x1x1_real()
       ratios_list[iw].resize(nvp_list[iw]);
 
     // just need dummy refvec with correct size
-    SPOSet::ValueVector tmp_psi_list(norb), tmp_psi_list_2(norb);
+    SPOSet::ValueVector tmp_psi_list(norb);
     spo->mw_evaluateDetRatios(spo_list, RefVectorWithLeader<const VirtualParticleSet>(VP_, {VP_, VP_2}),
-                              RefVector<SPOSet::ValueVector>{tmp_psi_list, tmp_psi_list_2}, invRow_ptr_list,
-                              ratios_list);
+                              RefVector<SPOSet::ValueVector>{tmp_psi_list}, invRow_ptr_list, ratios_list);
 
     std::vector<SPOSet::ValueType> ratios_ref_0(nvp_);
     std::vector<SPOSet::ValueType> ratios_ref_1(nvp_2);