Add missing function

Turn friend class into a template class
QMCPACK · Jul 25, 2023 · 6d3edef · 6d3edef
1 parent 9775e31
commit 6d3edef
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Showing 3 changed files with 39 additions and 14 deletions.
diff --git a/src/QMCWaveFunctions/SPOSetT.cpp b/src/QMCWaveFunctions/SPOSetT.cpp
@@ -206,6 +206,18 @@ void SPOSetT<T>::mw_evaluate_notranspose(const RefVectorWithLeader<SPOSetT<T>>&
     spo_list[iw].evaluate_notranspose(P_list[iw], first, last, logdet_list[iw], dlogdet_list[iw], d2logdet_list[iw]);
 }
 
+template<class T>
+void SPOSetT<T>::evaluate_notranspose(const ParticleSet& P,
+                                      int first,
+                                      int last,
+                                      ValueMatrix& logdet,
+                                      GradMatrix& dlogdet,
+                                      HessMatrix& grad_grad_logdet,
+                                      GGGMatrix& grad_grad_grad_logdet)
+{
+  throw std::runtime_error("Need specialization of SPOSet::evaluate_notranspose() for grad_grad_grad_logdet. \n");
+}
+
 template<class T>
 std::unique_ptr<SPOSetT<T>> SPOSetT<T>::makeClone() const
 {
@@ -370,6 +382,22 @@ void SPOSetT<T>::evaluateGradSource(const ParticleSet& P,
                            "must be overloaded when the SPOSet has ion derivatives.");
 }
 
+template<class T>
+void SPOSetT<T>::evaluateGradSource(const ParticleSet& P,
+                                    int first,
+                                    int last,
+                                    const ParticleSet& source,
+                                    int iat_src,
+                                    GradMatrix& grad_phi,
+                                    HessMatrix& grad_grad_phi,
+                                    GradMatrix& grad_lapl_phi)
+{
+  if (hasIonDerivs())
+    throw std::logic_error("Bug!! " + getClassName() +
+                           "::evaluateGradSource "
+                           "must be overloaded when the SPOSet has ion derivatives.");
+}
+
 template<class T>
 void SPOSetT<T>::evaluateGradSourceRow(const ParticleSet& P,
                                        int iel,

diff --git a/src/QMCWaveFunctions/SPOSetT.h b/src/QMCWaveFunctions/SPOSetT.h
@@ -37,10 +37,8 @@ template<class T>
 class SPOSetT;
 namespace testing
 {
-opt_variables_type& getMyVars(SPOSetT<float>& spo);
-opt_variables_type& getMyVars(SPOSetT<double>& spo);
-opt_variables_type& getMyVars(SPOSetT<std::complex<float>>& spo);
-opt_variables_type& getMyVars(SPOSetT<std::complex<double>>& spo);
+template<class T>
+opt_variables_type& getMyVars(SPOSetT<T>& spo);
 } // namespace testing
 
 
@@ -481,7 +479,7 @@ class SPOSetT : public QMCTraits
                                   int last,
                                   const ParticleSet& source,
                                   int iat_src,
-                                  GradMatrix& gradphi);
+                                  GradMatrix& gradphi){};
 
   /** evaluate the gradients of values, gradients, laplacians of this single-particle orbital
    *  for [first,last) target particles with respect to the given source particle
@@ -565,10 +563,8 @@ class SPOSetT : public QMCTraits
   /// Optimizable variables
   opt_variables_type myVars;
 
-  friend opt_variables_type& testing::getMyVars(SPOSetT<float>& spo);
-  friend opt_variables_type& testing::getMyVars(SPOSetT<double>& spo);
-  friend opt_variables_type& testing::getMyVars(SPOSetT<std::complex<float>>& spo);
-  friend opt_variables_type& testing::getMyVars(SPOSetT<std::complex<double>>& spo);
+  template<class T>
+  friend opt_variables_type& testing::getMyVars(SPOSetT<T>& spo);
 };
 
 template<class T>

diff --git a/src/QMCWaveFunctions/tests/test_RotatedSPOs.cpp b/src/QMCWaveFunctions/tests/test_RotatedSPOs.cpp
@@ -644,11 +644,12 @@ TEST_CASE("RotatedSPOs construct delta matrix", "[wavefunction]")
 
 namespace testing
 {
-opt_variables_type& getMyVars(SPOSet& rot) { return rot.myVars; }
-opt_variables_type& getMyVars(SPOSetT<float>& rot) { return rot.myVars; }
-opt_variables_type& getMyVars(SPOSetT<double>& rot) { return rot.myVars; }
-opt_variables_type& getMyVars(SPOSetT<std::complex<float>>& rot) { return rot.myVars; }
-opt_variables_type& getMyVars(SPOSetT<std::complex<double>>& rot) { return rot.myVars; }
+
+template<class T>
+opt_variables_type& getMyVars(SPOSet<T>& rot)
+{
+  return rot.myVars;
+}
 opt_variables_type& getMyVarsFull(RotatedSPOs& rot) { return rot.myVarsFull; }
 std::vector<std::vector<QMCTraits::RealType>>& getHistoryParams(RotatedSPOs& rot) { return rot.history_params_; }
 } // namespace testing