Merge pull request #5 from ye-luo/change-type

Change myVarsFull_ to ValueType

src/QMCWaveFunctions/RotatedSPOs.cpp

@@ -114,15 +114,9 @@ void RotatedSPOs::resetParametersExclusive(const opt_variables_type& active)
   const size_t N = m_act_rot_inds_.size();
   std::vector<ValueType> delta_param(N);
 
-  size_t psize = N;
+  const size_t psize = use_global_rot_ ? m_full_rot_inds_.size() : N;
+  assert(psize >= N);
 
-  if (use_global_rot_)
-  {
-    psize = m_full_rot_inds_.size();
-    assert(psize >= N);
-  }
-
-  std::vector<ValueType> old_param(psize);
   std::vector<ValueType> new_param(psize);
 
   //cast ValueType to RealType for delta param
@@ -138,18 +132,9 @@ void RotatedSPOs::resetParametersExclusive(const opt_variables_type& active)
 
   if (use_global_rot_)
   {
-    //can do this trick since params are stored as p0_r, p0_i, p1_r, p1_i, ...
-    auto* old_param_data_real = (RealType*)old_param.data();
-    //cant use std::copy here because myVarsFull is pair type
-    for (int i = 0; i < myVarsFull_.size(); i++)
-      old_param_data_real[i] = myVarsFull_[i];
-
-    applyDeltaRotation(delta_param, old_param, new_param);
-
-    // Save the the params
-    auto* new_param_data_real = (RealType*)new_param.data();
-    for (int i = 0; i < myVarsFull_.size(); i++)
-      myVarsFull_[i] = new_param_data_real[i];
+    std::vector<ValueType> old_param(psize);
+    std::copy_n(myVarsFull_.data(), myVarsFull_.size(), old_param.data());
+    applyDeltaRotation(delta_param, old_param, myVarsFull_);
   }
   else
   {
@@ -169,12 +154,7 @@ void RotatedSPOs::writeVariationalParameters(hdf_archive& hout)
     std::string rot_global_name = std::string("rotation_global_") + SPOSet::getName();
 
     //Store in h5 as ValueType
-    std::vector<ValueType> full_params(m_full_rot_inds_.size());
-    auto* full_params_data_real = (RealType*)full_params.data();
-    for (int i = 0; i < myVarsFull_.size(); i++)
-      full_params_data_real[i] = myVarsFull_[i];
-
-    hout.write(full_params, rot_global_name);
+    hout.write(myVarsFull_, rot_global_name);
     hout.pop();
   }
   else
@@ -223,35 +203,24 @@ void RotatedSPOs::readVariationalParameters(hdf_archive& hin)
   if (grp_global_exists)
   {
     hin.push("rotation_global", false);
-    std::string rot_global_name = std::string("rotation_global_") + SPOSet::getName();
+    const std::string rot_global_name = std::string("rotation_global_") + SPOSet::getName();
 
     std::vector<int> sizes(1);
-    if (!hin.getShape<RealType>(rot_global_name, sizes))
+    if (!hin.getShape<ValueType>(rot_global_name, sizes))
       throw std::runtime_error("Failed to read rotation_global in VP file");
 
-    //h5 is storing std::vector<ComplexType>vec as {vec.size(), 2}
-    //So sizes[0] needs to be doubled if complex for storage into myVarsFull_
-    int nparam_full_actual = IsComplex_t<ValueType>::value ? 2 * sizes[0] : sizes[0];
-    int nparam_full        = myVarsFull_.size();
-
-    if (nparam_full != nparam_full_actual)
+    //h5 is storing a std::vector<ComplexType> vec as {vec.size(), 2}
+    if (myVarsFull_.size() != sizes[0])
     {
       std::ostringstream tmp_err;
-      tmp_err << "Expected number of full rotation parameters (" << nparam_full << ") does not match number in file ("
-              << nparam_full_actual << ")";
+      tmp_err << "Expected number of full rotation parameters (" << myVarsFull_.size()
+              << ") does not match number in file (" << sizes[0] << ")";
       throw std::runtime_error(tmp_err.str());
     }
-    std::vector<ValueType> full_params(sizes[0]);
-    hin.read(full_params, rot_global_name);
-
-    //values stored as ValueType. Now unpack into reals
-    auto* full_params_data_real = (RealType*)full_params.data();
-    for (int i = 0; i < nparam_full; i++)
-      myVarsFull_[i] = full_params_data_real[i];
-
+    hin.read(myVarsFull_, rot_global_name);
     hin.pop();
 
-    applyFullRotation(full_params, true);
+    applyFullRotation(myVarsFull_, true);
   }
   else if (grp_hist_exists)
   {
@@ -352,7 +321,6 @@ void RotatedSPOs::buildOptVariables(const RotationIndices& rotations, const Rota
 
   // This will add the orbital rotation parameters to myVars
   // and will also read in initial parameter values supplied in input file
-  int p, q;
   int nparams_active = m_act_rot_inds_.size();
 
   if (params_supplied_)
@@ -371,38 +339,27 @@ void RotatedSPOs::buildOptVariables(const RotationIndices& rotations, const Rota
 
     // If the user input parameters, use those. Otherwise, initialize the parameters to zero
     if (params_supplied_)
-    {
-      RealType x = real_part ? std::real(params[i]) : std::imag(params[i]);
-      optvars.insert(sstr.str(), x);
-    }
+      optvars.insert(sstr.str(), real_part ? std::real(params[i]) : std::imag(params[i]));
     else
-    {
       optvars.insert(sstr.str(), 0.0);
-    }
   };
 
   myVars.clear();
   for (int i = 0; i < nparams_active; i++)
   {
-    p = m_act_rot_inds_[i].first;
-    q = m_act_rot_inds_[i].second;
+    const int p = m_act_rot_inds_[i].first;
+    const int q = m_act_rot_inds_[i].second;
     registerParameter(i, p, q, myVars, params_, true);
     if constexpr (IsComplex_t<ValueType>::value)
       registerParameter(i, p, q, myVars, params_, false);
   }
 
   if (use_global_rot_)
   {
-    myVarsFull_.clear();
     const size_t N = m_full_rot_inds_.size();
+    myVarsFull_.resize(N);
     for (int i = 0; i < N; i++)
-    {
-      p = m_full_rot_inds_[i].first;
-      q = m_full_rot_inds_[i].second;
-      registerParameter(i, p, q, myVarsFull_, params_, true);
-      if constexpr (IsComplex_t<ValueType>::value)
-        registerParameter(i, p, q, myVarsFull_, params_, false);
-    }
+      myVarsFull_[i] = params_supplied_ ? params_[i] : 0.0;
   }
 
   //Printing the parameters

src/QMCWaveFunctions/RotatedSPOs.h

@@ -21,7 +21,7 @@ namespace qmcplusplus
 class RotatedSPOs;
 namespace testing
 {
-opt_variables_type& getMyVarsFull(RotatedSPOs& rot);
+std::vector<QMCTraits::ValueType>& getMyVarsFull(RotatedSPOs& rot);
 std::vector<std::vector<QMCTraits::ValueType>>& getHistoryParams(RotatedSPOs& rot);
 } // namespace testing
 
@@ -450,7 +450,7 @@ class RotatedSPOs : public SPOSet, public OptimizableObject
   std::vector<ValueType> params_;
 
   /// Full set of rotation matrix parameters for use in global rotation method
-  opt_variables_type myVarsFull_;
+  std::vector<ValueType> myVarsFull_;
 
   /// timer for apply_rotation
   NewTimer& apply_rotation_timer_;
@@ -463,7 +463,7 @@ class RotatedSPOs : public SPOSet, public OptimizableObject
   /// Use global rotation or history list
   bool use_global_rot_ = true;
 
-  friend opt_variables_type& testing::getMyVarsFull(RotatedSPOs& rot);
+  friend std::vector<ValueType>& testing::getMyVarsFull(RotatedSPOs& rot);
   friend std::vector<std::vector<ValueType>>& testing::getHistoryParams(RotatedSPOs& rot);
 };
 

src/QMCWaveFunctions/tests/test_RotatedSPOs.cpp

@@ -730,7 +730,7 @@ TEST_CASE("RotatedSPOs construct delta matrix", "[wavefunction]")
 namespace testing
 {
 opt_variables_type& getMyVars(SPOSet& rot) { return rot.myVars; }
-opt_variables_type& getMyVarsFull(RotatedSPOs& rot) { return rot.myVarsFull_; }
+std::vector<QMCTraits::ValueType>& getMyVarsFull(RotatedSPOs& rot) { return rot.myVarsFull_; }
 std::vector<std::vector<QMCTraits::ValueType>>& getHistoryParams(RotatedSPOs& rot) { return rot.history_params_; }
 } // namespace testing