Merge pull request #4706 from camelto2/RotatedSPOs_timers

apply_rotation timer
QMCPACK · Aug 23, 2023 · e875bbd · e875bbd
2 parents a897a99 + c6a2db3
commit e875bbd
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Showing 2 changed files with 17 additions and 3 deletions.
diff --git a/src/QMCWaveFunctions/RotatedSPOs.cpp b/src/QMCWaveFunctions/RotatedSPOs.cpp
@@ -20,7 +20,12 @@
 namespace qmcplusplus
 {
 RotatedSPOs::RotatedSPOs(const std::string& my_name, std::unique_ptr<SPOSet>&& spos)
-    : SPOSet(my_name), OptimizableObject(my_name), Phi(std::move(spos)), nel_major_(0), params_supplied(false)
+    : SPOSet(my_name),
+      OptimizableObject(my_name),
+      Phi(std::move(spos)),
+      nel_major_(0),
+      params_supplied(false),
+      apply_rotation_timer_(createGlobalTimer("RotatedSPOs::apply_rotation", timer_level_fine))
 {
   OrbitalSetSize = Phi->getOrbitalSetSize();
 }
@@ -408,7 +413,10 @@ void RotatedSPOs::apply_rotation(const std::vector<RealType>& param, bool use_st
     Finally, apply unitary matrix to orbs.
   */
   exponentiate_antisym_matrix(rot_mat);
-  Phi->applyRotation(rot_mat, use_stored_copy);
+  {
+    ScopedTimer local(apply_rotation_timer_);
+    Phi->applyRotation(rot_mat, use_stored_copy);
+  }
 }
 
 void RotatedSPOs::applyDeltaRotation(const std::vector<RealType>& delta_param,
@@ -419,7 +427,10 @@ void RotatedSPOs::applyDeltaRotation(const std::vector<RealType>& delta_param,
   ValueMatrix new_rot_mat(nmo, nmo);
   constructDeltaRotation(delta_param, old_param, m_act_rot_inds, m_full_rot_inds, new_param, new_rot_mat);
 
-  Phi->applyRotation(new_rot_mat, true);
+  {
+    ScopedTimer local(apply_rotation_timer_);
+    Phi->applyRotation(new_rot_mat, true);
+  }
 }
 
 void RotatedSPOs::constructDeltaRotation(const std::vector<RealType>& delta_param,

diff --git a/src/QMCWaveFunctions/RotatedSPOs.h b/src/QMCWaveFunctions/RotatedSPOs.h
@@ -437,6 +437,9 @@ class RotatedSPOs : public SPOSet, public OptimizableObject
   /// Full set of rotation matrix parameters for use in global rotation method
   opt_variables_type myVarsFull;
 
+  /// timer for apply_rotation
+  NewTimer& apply_rotation_timer_;
+
   /// List of previously applied parameters
   std::vector<std::vector<RealType>> history_params_;