Further template propagation to fix offload build

williamfgc · Sep 7, 2023 · f18a95c · f18a95c
1 parent 944f95b
commit f18a95c
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Showing 20 changed files with 4,556 additions and 1,863 deletions.
diff --git a/src/Containers/OhmmsPETE/TinyVectorOps.h b/src/Containers/OhmmsPETE/TinyVectorOps.h
@@ -355,11 +355,11 @@ struct OTDot<TinyVector<T1, 4>, TinyVector<T2, 4>>
 };
 
 /** specialization for real-complex TinyVector */
-template<class T1>
-struct OTDot<TinyVector<T1, 3>, TinyVector<std::complex<T1>, 3>>
+template<class T1, class T2>
+struct OTDot<TinyVector<T1, 3>, TinyVector<std::complex<T2>, 3>>
 {
   using Type_t = T1;
-  inline static Type_t apply(const TinyVector<T1, 3>& lhs, const TinyVector<std::complex<T1>, 3>& rhs)
+  inline static Type_t apply(const TinyVector<T1, 3>& lhs, const TinyVector<std::complex<T2>, 3>& rhs)
   {
     return lhs[0] * rhs[0].real() + lhs[1] * rhs[1].real() + lhs[2] * rhs[2].real();
   }

diff --git a/src/Numerics/OneDimGridFactory.cpp b/src/Numerics/OneDimGridFactory.cpp
@@ -13,19 +13,21 @@
 
 
 #include "OneDimGridFactory.h"
+#include "Configuration.h"
 #include "OhmmsData/AttributeSet.h"
 #include "Message/UniformCommunicateError.h"
 
 namespace qmcplusplus
 {
-std::unique_ptr<OneDimGridFactory::GridType> OneDimGridFactory::createGrid(xmlNodePtr cur)
+template <typename T>
+std::unique_ptr<typename OneDimGridFactory<T>::GridType> OneDimGridFactory<T>::createGrid(xmlNodePtr cur)
 {
   std::unique_ptr<GridType> agrid;
   RealType ri     = 1e-5;
   RealType rf     = 100.0;
   RealType ascale = -1.0e0;
   RealType astep  = 1.25e-2;
-  IndexType npts  = 1001;
+  QMCTraits::IndexType npts  = 1001;
   std::string gridType("log");
   std::string gridID("invalid");
   OhmmsAttributeSet radAttrib;
@@ -74,4 +76,7 @@ std::unique_ptr<OneDimGridFactory::GridType> OneDimGridFactory::createGrid(xmlNo
   }
   return agrid;
 }
+
+template struct OneDimGridFactory<double>;
+template struct OneDimGridFactory<float>;
 } // namespace qmcplusplus
diff --git a/src/Numerics/OneDimGridFactory.h b/src/Numerics/OneDimGridFactory.h
@@ -14,15 +14,17 @@
 
 #ifndef QMCPLUSPLUS_ONEDIMGRIDFACTORY_H
 #define QMCPLUSPLUS_ONEDIMGRIDFACTORY_H
-#include "Configuration.h"
 #include "Numerics/OneDimGridFunctor.h"
+#include "Numerics/LibxmlNumericIO.h"
 
 namespace qmcplusplus
 {
 /** Factory class using Singleton pattern
  */
-struct OneDimGridFactory : public QMCTraits
+template <typename T>
+struct OneDimGridFactory
 {
+  using RealType = T;
   ///typedef of the one-dimensional grid
   using GridType = OneDimGridBase<RealType>;
 

diff --git a/src/Numerics/SoaCartesianTensor.h b/src/Numerics/SoaCartesianTensor.h
@@ -37,7 +37,7 @@ namespace qmcplusplus
 template<class T>
 struct SoaCartesianTensor
 {
-  using value_type = T;
+  using ValueType = T;
   using ggg_type   = TinyVector<Tensor<T, 3>, 3>;
 
   ///maximum angular momentum

diff --git a/src/Numerics/SoaSphericalTensor.h b/src/Numerics/SoaSphericalTensor.h
@@ -37,6 +37,8 @@ namespace qmcplusplus
 template<typename T>
 struct SoaSphericalTensor
 {
+  using ValueType = T;
+
   ///maximum angular momentum for the center
   int Lmax;
   /// Normalization factors

diff --git a/src/QMCWaveFunctions/CMakeLists.txt b/src/QMCWaveFunctions/CMakeLists.txt
@@ -41,10 +41,11 @@ set(WFBASE_SRCS
     HarmonicOscillator/SHOSetBuilder.cpp
     HarmonicOscillator/SHOSetBuilderT.cpp
     ExampleHeBuilder.cpp
-    ExampleHeComponent.cpp)
+    ExampleHeComponent.cpp
+    RotatedSPOsT.cpp)
 
 if(NOT QMC_COMPLEX)
-  set(WFBASE_SRCS ${WFBASE_SRCS} RotatedSPOs.cpp RotatedSPOsT.cpp)
+  set(WFBASE_SRCS ${WFBASE_SRCS} RotatedSPOs.cpp)
 endif(NOT QMC_COMPLEX)
 
 if(QMC_COMPLEX)
@@ -85,18 +86,21 @@ if(OHMMS_DIM MATCHES 3)
       LCAO/LCAOrbitalBuilderT.cpp
       LCAO/MultiQuinticSpline1D.cpp
       LCAO/AOBasisBuilder.cpp
-      LCAO/SoaLocalizedBasisSet.cpp)
+      LCAO/AOBasisBuilderT.cpp
+      LCAO/SoaLocalizedBasisSet.cpp
+      LCAO/SoaLocalizedBasisSetT.cpp
+      LCAO/LCAOSpinorBuilderT.cpp
+      LCAO/LCAOrbitalSetWithCorrectionT.cpp
+      LCAO/CuspCorrectionConstructionT.cpp
+      LCAO/SoaCuspCorrectionT.cpp)
   if(QMC_COMPLEX)
-    set(FERMION_SRCS ${FERMION_SRCS} LCAO/LCAOSpinorBuilder.cpp LCAO/LCAOSpinorBuilder.cpp)
+    set(FERMION_SRCS ${FERMION_SRCS} LCAO/LCAOSpinorBuilder.cpp)
   else(QMC_COMPLEX)
     #LCAO cusp correction is not ready for complex
     set(FERMION_SRCS ${FERMION_SRCS}
         LCAO/LCAOrbitalSetWithCorrection.cpp
-        LCAO/LCAOrbitalSetWithCorrectionT.cpp
 	    LCAO/CuspCorrectionConstruction.cpp
-	    LCAO/CuspCorrectionConstructionT.cpp
-        LCAO/SoaCuspCorrection.cpp
-        LCAO/SoaCuspCorrectionT.cpp)
+        LCAO/SoaCuspCorrection.cpp)
   endif(QMC_COMPLEX)
 
   if(HAVE_EINSPLINE)