Specialize functions in RotatedSPOsT

Fix function signature
QMCPACK · Aug 28, 2023 · 9c61923 · 9c61923
1 parent acb8862
commit 9c61923
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Showing 5 changed files with 84 additions and 23 deletions.
diff --git a/src/QMCWaveFunctions/RotatedSPOsT.cpp b/src/QMCWaveFunctions/RotatedSPOsT.cpp
@@ -975,9 +975,9 @@ void RotatedSPOsT<T>::evaluateDerivatives(ParticleSet& P,
 template<typename T>
 void RotatedSPOsT<T>::evaluateDerivativesWF(ParticleSet& P,
                                             const opt_variables_type& optvars,
-                                            Vector<T>& dlogpsi,
-                                            const FullRealType& psiCurrent,
-                                            const std::vector<T>& Coeff,
+                                            Vector<ValueType>& dlogpsi,
+                                            const ValueType& psiCurrent,
+                                            const std::vector<ValueType>& Coeff,
                                             const std::vector<size_t>& C2node_up,
                                             const std::vector<size_t>& C2node_dn,
                                             const ValueVector& detValues_up,

diff --git a/src/QMCWaveFunctions/RotatedSPOsT.h b/src/QMCWaveFunctions/RotatedSPOsT.h
@@ -35,6 +35,7 @@ class RotatedSPOsT : public SPOSetT<T>, public OptimizableObject
 public:
   using IndexType    = typename SPOSetT<T>::IndexType;
   using RealType     = typename SPOSetT<T>::RealType;
+  using ValueType    = typename SPOSetT<T>::ValueType;
   using FullRealType = typename SPOSetT<T>::FullRealType;
   using ValueVector  = typename SPOSetT<T>::ValueVector;
   using ValueMatrix  = typename SPOSetT<T>::ValueMatrix;
@@ -200,9 +201,9 @@ class RotatedSPOsT : public SPOSetT<T>, public OptimizableObject
 
   void evaluateDerivativesWF(ParticleSet& P,
                              const opt_variables_type& optvars,
-                             Vector<T>& dlogpsi,
-                             const FullRealType& psiCurrent,
-                             const std::vector<T>& Coeff,
+                             Vector<ValueType>& dlogpsi,
+                             const ValueType& psiCurrent,
+                             const std::vector<ValueType>& Coeff,
                              const std::vector<size_t>& C2node_up,
                              const std::vector<size_t>& C2node_dn,
                              const ValueVector& detValues_up,

diff --git a/src/QMCWaveFunctions/SPOSetBuilderT.cpp b/src/QMCWaveFunctions/SPOSetBuilderT.cpp
@@ -15,10 +15,7 @@
 #include "SPOSetBuilderT.h"
 #include "OhmmsData/AttributeSet.h"
 #include <Message/UniformCommunicateError.h>
-
-#ifndef QMC_COMPLEX
-#include "QMCWaveFunctions/RotatedSPOsT.h"
-#endif
+#include "QMCWaveFunctions/RotatedSPOsT.h" // only for real wavefunctions
 
 namespace qmcplusplus
 {
@@ -133,8 +130,8 @@ std::unique_ptr<SPOSetT<T>> SPOSetBuilderT<T>::createSPOSet(xmlNodePtr cur)
   return sposet;
 }
 
-template<typename T>
-std::unique_ptr<SPOSetT<T>> SPOSetBuilderT<T>::createRotatedSPOSet(xmlNodePtr cur)
+template<>
+std::unique_ptr<SPOSetT<float>> SPOSetBuilderT<float>::createRotatedSPOSet(xmlNodePtr cur)
 {
   std::string spo_object_name;
   std::string method;
@@ -143,12 +140,49 @@ std::unique_ptr<SPOSetT<T>> SPOSetBuilderT<T>::createRotatedSPOSet(xmlNodePtr cu
   attrib.add(method, "method", {"global", "history"});
   attrib.put(cur);
 
+  std::unique_ptr<SPOSetT<float>> sposet;
+  processChildren(cur, [&](const std::string& cname, const xmlNodePtr element) {
+    if (cname == "sposet")
+    {
+      sposet = createSPOSet(element);
+    }
+  });
+
+  if (!sposet)
+    myComm->barrier_and_abort("Rotated SPO needs an SPOset");
+
+  if (!sposet->isRotationSupported())
+    myComm->barrier_and_abort("Orbital rotation not supported with '" + sposet->getName() + "' of type '" +
+                              sposet->getClassName() + "'.");
+
+  sposet->storeParamsBeforeRotation();
+  auto rot_spo = std::make_unique<RotatedSPOsT<float>>(spo_object_name, std::move(sposet));
+
+  if (method == "history")
+    rot_spo->set_use_global_rotation(false);
 
-#ifdef QMC_COMPLEX
-  myComm->barrier_and_abort("Orbital optimization via rotation doesn't support complex wavefunctions yet.");
-  return nullptr;
-#else
-  std::unique_ptr<SPOSetT<T>> sposet;
+  processChildren(cur, [&](const std::string& cname, const xmlNodePtr element) {
+    if (cname == "opt_vars")
+    {
+      std::vector<RealType> params;
+      putContent(params, element);
+      rot_spo->setRotationParameters(params);
+    }
+  });
+  return rot_spo;
+}
+
+template<>
+std::unique_ptr<SPOSetT<double>> SPOSetBuilderT<double>::createRotatedSPOSet(xmlNodePtr cur)
+{
+  std::string spo_object_name;
+  std::string method;
+  OhmmsAttributeSet attrib;
+  attrib.add(spo_object_name, "name");
+  attrib.add(method, "method", {"global", "history"});
+  attrib.put(cur);
+
+  std::unique_ptr<SPOSetT<double>> sposet;
   processChildren(cur, [&](const std::string& cname, const xmlNodePtr element) {
     if (cname == "sposet")
     {
@@ -164,7 +198,7 @@ std::unique_ptr<SPOSetT<T>> SPOSetBuilderT<T>::createRotatedSPOSet(xmlNodePtr cu
                               sposet->getClassName() + "'.");
 
   sposet->storeParamsBeforeRotation();
-  auto rot_spo = std::make_unique<RotatedSPOsT<T>>(spo_object_name, std::move(sposet));
+  auto rot_spo = std::make_unique<RotatedSPOsT<double>>(spo_object_name, std::move(sposet));
 
   if (method == "history")
     rot_spo->set_use_global_rotation(false);
@@ -178,8 +212,34 @@ std::unique_ptr<SPOSetT<T>> SPOSetBuilderT<T>::createRotatedSPOSet(xmlNodePtr cu
     }
   });
   return rot_spo;
-#endif
 }
+
+template<>
+std::unique_ptr<SPOSetT<std::complex<float>>> SPOSetBuilderT<std::complex<float>>::createRotatedSPOSet(xmlNodePtr cur)
+{
+  std::string spo_object_name;
+  std::string method;
+  OhmmsAttributeSet attrib;
+  attrib.add(spo_object_name, "name");
+  attrib.add(method, "method", {"global", "history"});
+  attrib.put(cur);
+  myComm->barrier_and_abort("Orbital optimization via rotation doesn't support complex wavefunctions yet.");
+  return nullptr;
+}
+
+template<>
+std::unique_ptr<SPOSetT<std::complex<double>>> SPOSetBuilderT<std::complex<double>>::createRotatedSPOSet(xmlNodePtr cur)
+{
+  std::string spo_object_name;
+  std::string method;
+  OhmmsAttributeSet attrib;
+  attrib.add(spo_object_name, "name");
+  attrib.add(method, "method", {"global", "history"});
+  attrib.put(cur);
+  myComm->barrier_and_abort("Orbital optimization via rotation doesn't support complex wavefunctions yet.");
+  return nullptr;
+}
+
 template class SPOSetBuilderT<double>;
 template class SPOSetBuilderT<float>;
 template class SPOSetBuilderT<std::complex<double>>;

diff --git a/src/QMCWaveFunctions/SPOSetT.cpp b/src/QMCWaveFunctions/SPOSetT.cpp
@@ -359,8 +359,8 @@ void SPOSetT<T>::evaluateDerivatives(ParticleSet& P,
 template<class T>
 void SPOSetT<T>::evaluateDerivativesWF(ParticleSet& P,
                                        const opt_variables_type& optvars,
-                                       Vector<T>& dlogpsi,
-                                       const typename QTFull::ValueType& psiCurrent,
+                                       Vector<ValueType>& dlogpsi,
+                                       const ValueType& psiCurrent,
                                        const std::vector<T>& Coeff,
                                        const std::vector<size_t>& C2node_up,
                                        const std::vector<size_t>& C2node_dn,

diff --git a/src/QMCWaveFunctions/SPOSetT.h b/src/QMCWaveFunctions/SPOSetT.h
@@ -179,8 +179,8 @@ class SPOSetT : public QMCTraits
    */
   virtual void evaluateDerivativesWF(ParticleSet& P,
                                      const opt_variables_type& optvars,
-                                     Vector<T>& dlogpsi,
-                                     const typename QTFull::ValueType& psiCurrent,
+                                     Vector<ValueType>& dlogpsi,
+                                     const ValueType& psiCurrent,
                                      const std::vector<T>& Coeff,
                                      const std::vector<size_t>& C2node_up,
                                      const std::vector<size_t>& C2node_dn,