Merge branch 'develop' into walker_log_timer

QMCPACK · Feb 10, 2025 · 3f6eeee · 3f6eeee
2 parents caf12e3 + 0440704
commit 3f6eeee
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Showing 7 changed files with 274 additions and 213 deletions.
diff --git a/src/QMCWaveFunctions/BsplineFactory/SplineR2R.cpp b/src/QMCWaveFunctions/BsplineFactory/SplineR2R.cpp
@@ -177,7 +177,7 @@ void SplineR2R<ST>::applyRotation(const ValueMatrix& rot_mat, bool use_stored_co
       for (IndexType j = 0; j < OrbitalSetSize; j++)
       {
         const auto cur_elem = Nsplines * i + j;
-        FullPrecValueType newval{0.};
+        FullPrecValue newval{0.};
         for (IndexType k = 0; k < OrbitalSetSize; k++)
         {
           const auto index = i * Nsplines + k;

diff --git a/src/QMCWaveFunctions/Fermion/DiracDeterminantBatched.cpp b/src/QMCWaveFunctions/Fermion/DiracDeterminantBatched.cpp
@@ -335,7 +335,7 @@ void DiracDeterminantBatched<PL, VT, FPVT>::mw_ratioGrad(const RefVectorWithLead
         UpdateEngine::mw_getInvRow(engine_list, wfc_leader.mw_res_handle_.getResource().engine_rsc, mw_res.psiMinv_refs,
                                    WorkingIndex, !Phi->isOMPoffload());
 
-    phi_vgl_v.resize(DIM_VGL, wfc_list.size(), NumOrbitals);
+    phi_vgl_v.resize(SPOSet::DIM_VGL, wfc_list.size(), NumOrbitals);
     ratios_local.resize(wfc_list.size());
     grad_new_local.resize(wfc_list.size());
 
@@ -387,7 +387,7 @@ void DiracDeterminantBatched<PL, VT, FPVT>::mw_ratioGradWithSpin(
         UpdateEngine::mw_getInvRow(engine_list, wfc_leader.mw_res_handle_.getResource().engine_rsc, mw_res.psiMinv_refs,
                                    WorkingIndex, !Phi->isOMPoffload());
 
-    phi_vgl_v.resize(DIM_VGL, wfc_list.size(), NumOrbitals);
+    phi_vgl_v.resize(SPOSet::DIM_VGL, wfc_list.size(), NumOrbitals);
     ratios_local.resize(wfc_list.size());
     grad_new_local.resize(wfc_list.size());
     spingrad_new_local.resize(wfc_list.size());
@@ -770,7 +770,7 @@ void DiracDeterminantBatched<PL, VT, FPVT>::mw_calcRatio(const RefVectorWithLead
         UpdateEngine::mw_getInvRow(engine_list, wfc_leader.mw_res_handle_.getResource().engine_rsc, mw_res.psiMinv_refs,
                                    WorkingIndex, !Phi->isOMPoffload());
 
-    phi_vgl_v.resize(DIM_VGL, wfc_list.size(), NumOrbitals);
+    phi_vgl_v.resize(SPOSet::DIM_VGL, wfc_list.size(), NumOrbitals);
     ratios_local.resize(wfc_list.size());
     grad_new_local.resize(wfc_list.size());
 

diff --git a/src/QMCWaveFunctions/Fermion/SlaterDetBuilder.h b/src/QMCWaveFunctions/Fermion/SlaterDetBuilder.h
@@ -28,7 +28,9 @@ class BackflowTransformation;
 class DiracDeterminantBase;
 class MultiSlaterDetTableMethod;
 struct CSFData;
-class SPOSet;
+template<typename T>
+class SPOSetT;
+using SPOSet = SPOSetT<QMCTraits::QTBase::ValueType>;
 class SPOSetBuilder;
 class SPOSetBuilderFactory;
 struct ci_configuration;

diff --git a/src/QMCWaveFunctions/RotatedSPOs.cpp b/src/QMCWaveFunctions/RotatedSPOs.cpp
@@ -989,7 +989,7 @@ void RotatedSPOs::evaluateDerivatives(ParticleSet& P,
 void RotatedSPOs::evaluateDerivativesWF(ParticleSet& P,
                                         const opt_variables_type& optvars,
                                         Vector<ValueType>& dlogpsi,
-                                        const QTFull::ValueType& psiCurrent,
+                                        const FullPrecValue& psiCurrent,
                                         const std::vector<ValueType>& Coeff,
                                         const std::vector<size_t>& C2node_up,
                                         const std::vector<size_t>& C2node_dn,

diff --git a/src/QMCWaveFunctions/RotatedSPOs.h b/src/QMCWaveFunctions/RotatedSPOs.h
@@ -194,7 +194,7 @@ class RotatedSPOs : public SPOSet, public OptimizableObject
   void evaluateDerivativesWF(ParticleSet& P,
                              const opt_variables_type& optvars,
                              Vector<ValueType>& dlogpsi,
-                             const QTFull::ValueType& psiCurrent,
+                             const FullPrecValue& psiCurrent,
                              const std::vector<ValueType>& Coeff,
                              const std::vector<size_t>& C2node_up,
                              const std::vector<size_t>& C2node_dn,