checkpoint

Signed-off-by: Steven Hahn <[email protected]>
williamfgc · Sep 21, 2023 · d1d7759 · d1d7759
1 parent c1d8e03
commit d1d7759
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Showing 37 changed files with 352 additions and 8,902 deletions.
diff --git a/src/Particle/ParticleSet.BC.cpp b/src/Particle/ParticleSet.BC.cpp
@@ -209,4 +209,10 @@ void ParticleSetT<T>::convert2CartInBox(const ParticlePos& pin, ParticlePos& pou
   convert2UnitInBox(pin, pout); // convert to crystalline unit
   convert2Cart(pout);
 }
+
+template class ParticleSetT<double>;
+//template class ParticleSetT<float>;
+//template class ParticleSetT<std::complex<double>>;
+//template class ParticleSetT<std::complex<float>>;
+
 } // namespace qmcplusplus
diff --git a/src/Particle/ParticleSetT.h b/src/Particle/ParticleSetT.h
@@ -75,6 +75,7 @@ class ParticleSetT : public OhmmsElementBase
     using Index_t = typename LatticeParticleTraits<T>::Index_t;
     using Scalar_t = typename LatticeParticleTraits<T>::Scalar_t;
     using Tensor_t = typename LatticeParticleTraits<T>::Tensor_t;
+    using GradType = typename ParticleSetTraits<T>::GradType;
 
     using ParticleLayout = typename LatticeParticleTraits<T>::ParticleLayout;
     using SingleParticlePos =
@@ -94,6 +95,9 @@ class ParticleSetT : public OhmmsElementBase
     using PropertyContainer_t = typename Walker_t::PropertyContainer_t;
     /// buffer type for a serialized buffer
     using Buffer_t = PooledData<RealType>;
+
+    using SingleParticleValue = typename LatticeParticleTraits<T>::SingleParticleValue;
+
     enum quantum_domains
     {
         no_quantum_domain = 0,

diff --git a/src/Particle/SoaDistanceTableAAOMPTarget.h b/src/Particle/SoaDistanceTableAAOMPTarget.h
diff --git a/src/Particle/SoaDistanceTableABOMPTarget.h b/src/Particle/SoaDistanceTableABOMPTarget.h
diff --git a/src/QMCDrivers/MCPopulation.h b/src/QMCDrivers/MCPopulation.h
@@ -44,7 +44,6 @@ class MCPopulation
   using Properties         = MCPWalker::PropertyContainer_t;
   using IndexType          = QMCTraits::IndexType;
   using FullPrecRealType   = QMCTraits::FullPrecRealType;
-  using opt_variables_type = optimize::VariableSet;
 
 private:
   // Potential thread safety issue