Port FakeSPOSet to SPOSetT

QMCPACK · Nov 9, 2023 · 5036d7e · 5036d7e
1 parent bc4a64f
commit 5036d7e
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Showing 5 changed files with 63 additions and 29 deletions.
diff --git a/src/QMCWaveFunctions/tests/FakeSPO.cpp b/src/QMCWaveFunctions/tests/FakeSPO.cpp
@@ -15,7 +15,8 @@
 namespace qmcplusplus
 {
 
-FakeSPO::FakeSPO() : SPOSet("one_FakeSPO")
+template<typename VALUE>
+FakeSPO<VALUE>::FakeSPO() : SPOSet("one_FakeSPO")
 {
   a.resize(3, 3);
 
@@ -78,11 +79,20 @@ FakeSPO::FakeSPO() : SPOSet("one_FakeSPO")
   gv[3] = TinyVector<ValueType, DIM>(0.4, 0.3, 0.1);
 }
 
-std::unique_ptr<SPOSet> FakeSPO::makeClone() const { return std::make_unique<FakeSPO>(*this); }
+template<typename VALUE>
+std::unique_ptr<SPOSetT<VALUE>> FakeSPO<VALUE>::makeClone() const
+{
+  return std::make_unique<FakeSPO>(*this);
+}
 
-void FakeSPO::setOrbitalSetSize(int norbs) { OrbitalSetSize = norbs; }
+template<typename VALUE>
+void FakeSPO<VALUE>::setOrbitalSetSize(int norbs)
+{
+  OrbitalSetSize = norbs;
+}
 
-void FakeSPO::evaluateValue(const ParticleSet& P, int iat, ValueVector& psi)
+template<typename VALUE>
+void FakeSPO<VALUE>::evaluateValue(const ParticleSet& P, int iat, ValueVector& psi)
 {
   if (iat < 0)
     for (int i = 0; i < psi.size(); i++)
@@ -95,7 +105,8 @@ void FakeSPO::evaluateValue(const ParticleSet& P, int iat, ValueVector& psi)
       psi[i] = a2(iat, i);
 }
 
-void FakeSPO::evaluateVGL(const ParticleSet& P, int iat, ValueVector& psi, GradVector& dpsi, ValueVector& d2psi)
+template<typename VALUE>
+void FakeSPO<VALUE>::evaluateVGL(const ParticleSet& P, int iat, ValueVector& psi, GradVector& dpsi, ValueVector& d2psi)
 {
   if (OrbitalSetSize == 3)
   {
@@ -115,12 +126,13 @@ void FakeSPO::evaluateVGL(const ParticleSet& P, int iat, ValueVector& psi, GradV
   }
 }
 
-void FakeSPO::evaluate_notranspose(const ParticleSet& P,
-                                   int first,
-                                   int last,
-                                   ValueMatrix& logdet,
-                                   GradMatrix& dlogdet,
-                                   ValueMatrix& d2logdet)
+template<typename VALUE>
+void FakeSPO<VALUE>::evaluate_notranspose(const ParticleSet& P,
+                                          int first,
+                                          int last,
+                                          ValueMatrix& logdet,
+                                          GradMatrix& dlogdet,
+                                          ValueMatrix& d2logdet)
 {
   if (OrbitalSetSize == 3)
   {
@@ -142,4 +154,7 @@ void FakeSPO::evaluate_notranspose(const ParticleSet& P,
   }
 }
 
+template class FakeSPO<QMCTraits::QTBase::RealType>;
+template class FakeSPO<QMCTraits::QTBase::ComplexType>;
+
 } // namespace qmcplusplus
diff --git a/src/QMCWaveFunctions/tests/FakeSPO.h b/src/QMCWaveFunctions/tests/FakeSPO.h
@@ -18,15 +18,28 @@
 namespace qmcplusplus
 {
 
-class FakeSPO : public SPOSet
+template<typename VALUE>
+class FakeSPO : public SPOSetT<VALUE>
 {
 public:
+  enum
+  {
+    DIM     = OHMMS_DIM,
+  };
+  using SPOSet             = SPOSetT<VALUE>;
+  using ValueType          = typename SPOSet::ValueType;
+  using GradType           = typename SPOSet::GradType;
+  using ValueVector        = typename SPOSet::ValueVector;
+  using GradVector         = typename SPOSet::GradVector;
+  using ValueMatrix        = typename SPOSet::ValueMatrix;
+  using GradMatrix         = typename SPOSet::GradMatrix;
+
   Matrix<ValueType> a;
   Matrix<ValueType> a2;
   Vector<ValueType> v;
   Matrix<ValueType> v2;
 
-  SPOSet::GradVector gv;
+  GradVector gv;
 
   FakeSPO();
   ~FakeSPO() override {}
@@ -47,7 +60,13 @@ class FakeSPO : public SPOSet
                             ValueMatrix& logdet,
                             GradMatrix& dlogdet,
                             ValueMatrix& d2logdet) override;
+
+private:
+  using SPOSet::OrbitalSetSize;
 };
 
+extern template class FakeSPO<QMCTraits::QTBase::RealType>;
+extern template class FakeSPO<QMCTraits::QTBase::ComplexType>;
+
 } // namespace qmcplusplus
 #endif
diff --git a/src/QMCWaveFunctions/tests/test_DiracDeterminant.cpp b/src/QMCWaveFunctions/tests/test_DiracDeterminant.cpp
@@ -51,11 +51,11 @@ void check_matrix(Matrix<T1>& a, Matrix<T2>& b)
 template<typename DET>
 void test_DiracDeterminant_first(const DetMatInvertor inverter_kind)
 {
-  auto spo_init  = std::make_unique<FakeSPO>();
+  auto spo_init  = std::make_unique<FakeSPO<ValueType>>();
   const int norb = 3;
   spo_init->setOrbitalSetSize(norb);
   DET ddb(std::move(spo_init), 0, norb, 1, inverter_kind);
-  auto spo = dynamic_cast<FakeSPO*>(ddb.getPhi());
+  auto spo = dynamic_cast<FakeSPO<ValueType>*>(ddb.getPhi());
 
   // occurs in call to registerData
   ddb.dpsiV.resize(norb);
@@ -159,11 +159,11 @@ TEST_CASE("DiracDeterminant_first", "[wavefunction][fermion]")
 template<typename DET>
 void test_DiracDeterminant_second(const DetMatInvertor inverter_kind)
 {
-  auto spo_init  = std::make_unique<FakeSPO>();
+  auto spo_init  = std::make_unique<FakeSPO<ValueType>>();
   const int norb = 4;
   spo_init->setOrbitalSetSize(norb);
   DET ddb(std::move(spo_init), 0, norb, 1, inverter_kind);
-  auto spo = dynamic_cast<FakeSPO*>(ddb.getPhi());
+  auto spo = dynamic_cast<FakeSPO<ValueType>*>(ddb.getPhi());
 
   // occurs in call to registerData
   ddb.dpsiV.resize(norb);
@@ -300,12 +300,12 @@ TEST_CASE("DiracDeterminant_second", "[wavefunction][fermion]")
 template<typename DET>
 void test_DiracDeterminant_delayed_update(const DetMatInvertor inverter_kind)
 {
-  auto spo_init  = std::make_unique<FakeSPO>();
+  auto spo_init  = std::make_unique<FakeSPO<ValueType>>();
   const int norb = 4;
   spo_init->setOrbitalSetSize(norb);
   // maximum delay 2
   DET ddc(std::move(spo_init), 0, norb, 2, inverter_kind);
-  auto spo = dynamic_cast<FakeSPO*>(ddc.getPhi());
+  auto spo = dynamic_cast<FakeSPO<ValueType>*>(ddc.getPhi());
 
   // occurs in call to registerData
   ddc.dpsiV.resize(norb);

diff --git a/src/QMCWaveFunctions/tests/test_DiracDeterminantBatched.cpp b/src/QMCWaveFunctions/tests/test_DiracDeterminantBatched.cpp
@@ -37,11 +37,11 @@ template<class DET_ENGINE>
 void test_DiracDeterminantBatched_first()
 {
   using DetType  = DiracDeterminantBatched<DET_ENGINE>;
-  auto spo_init  = std::make_unique<FakeSPO>();
+  auto spo_init  = std::make_unique<FakeSPO<ValueType>>();
   const int norb = 3;
   spo_init->setOrbitalSetSize(norb);
   DetType ddb(std::move(spo_init), 0, norb);
-  auto spo = dynamic_cast<FakeSPO*>(ddb.getPhi());
+  auto spo = dynamic_cast<FakeSPO<ValueType>*>(ddb.getPhi());
 
   // occurs in call to registerData
   ddb.dpsiV.resize(norb);
@@ -141,11 +141,11 @@ template<class DET_ENGINE>
 void test_DiracDeterminantBatched_second()
 {
   using DetType  = DiracDeterminantBatched<DET_ENGINE>;
-  auto spo_init  = std::make_unique<FakeSPO>();
+  auto spo_init  = std::make_unique<FakeSPO<ValueType>>();
   const int norb = 4;
   spo_init->setOrbitalSetSize(norb);
   DetType ddb(std::move(spo_init), 0, norb);
-  auto spo = dynamic_cast<FakeSPO*>(ddb.getPhi());
+  auto spo = dynamic_cast<FakeSPO<ValueType>*>(ddb.getPhi());
 
   // occurs in call to registerData
   ddb.dpsiV.resize(norb);
@@ -277,11 +277,11 @@ template<class DET_ENGINE>
 void test_DiracDeterminantBatched_delayed_update(int delay_rank, DetMatInvertor matrix_inverter_kind)
 {
   using DetType  = DiracDeterminantBatched<DET_ENGINE>;
-  auto spo_init  = std::make_unique<FakeSPO>();
+  auto spo_init  = std::make_unique<FakeSPO<ValueType>>();
   const int norb = 4;
   spo_init->setOrbitalSetSize(norb);
   DetType ddc(std::move(spo_init), 0, norb, delay_rank, matrix_inverter_kind);
-  auto spo = dynamic_cast<FakeSPO*>(ddc.getPhi());
+  auto spo = dynamic_cast<FakeSPO<ValueType>*>(ddc.getPhi());
 
   // occurs in call to registerData
   ddc.dpsiV.resize(norb);

diff --git a/src/QMCWaveFunctions/tests/test_RotatedSPOs.cpp b/src/QMCWaveFunctions/tests/test_RotatedSPOs.cpp
@@ -653,7 +653,7 @@ std::vector<std::vector<QMCTraits::RealType>>& getHistoryParams(RotatedSPOs& rot
 // Test using global rotation
 TEST_CASE("RotatedSPOs read and write parameters", "[wavefunction]")
 {
-  auto fake_spo = std::make_unique<FakeSPO>();
+  auto fake_spo = std::make_unique<FakeSPO<QMCTraits::ValueType>>();
   fake_spo->setOrbitalSetSize(4);
   RotatedSPOs rot("fake_rot", std::move(fake_spo));
   int nel = 2;
@@ -674,7 +674,7 @@ TEST_CASE("RotatedSPOs read and write parameters", "[wavefunction]")
     rot.writeVariationalParameters(hout);
   }
 
-  auto fake_spo2 = std::make_unique<FakeSPO>();
+  auto fake_spo2 = std::make_unique<FakeSPO<QMCTraits::ValueType>>();
   fake_spo2->setOrbitalSetSize(4);
 
   RotatedSPOs rot2("fake_rot", std::move(fake_spo2));
@@ -705,7 +705,7 @@ TEST_CASE("RotatedSPOs read and write parameters", "[wavefunction]")
 // Test using history list.
 TEST_CASE("RotatedSPOs read and write parameters history", "[wavefunction]")
 {
-  auto fake_spo = std::make_unique<FakeSPO>();
+  auto fake_spo = std::make_unique<FakeSPO<QMCTraits::ValueType>>();
   fake_spo->setOrbitalSetSize(4);
   RotatedSPOs rot("fake_rot", std::move(fake_spo));
   rot.set_use_global_rotation(false);
@@ -727,7 +727,7 @@ TEST_CASE("RotatedSPOs read and write parameters history", "[wavefunction]")
     rot.writeVariationalParameters(hout);
   }
 
-  auto fake_spo2 = std::make_unique<FakeSPO>();
+  auto fake_spo2 = std::make_unique<FakeSPO<QMCTraits::ValueType>>();
   fake_spo2->setOrbitalSetSize(4);
 
   RotatedSPOs rot2("fake_rot", std::move(fake_spo2));