Merge pull request QMCPACK#4826 from ye-luo/query-MSD

Change findMSD return type to RefVector.
amandadumi · Nov 20, 2023 · e843a30 · e843a30
2 parents d16179b + 7e45afc
commit e843a30
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Showing 4 changed files with 8 additions and 9 deletions.
diff --git a/src/QMCWaveFunctions/TrialWaveFunction.cpp b/src/QMCWaveFunctions/TrialWaveFunction.cpp
@@ -107,12 +107,13 @@ const SPOSet& TrialWaveFunction::getSPOSet(const std::string& name) const
   return *spoit->second;
 }
 
-std::optional<std::reference_wrapper<MultiSlaterDetTableMethod>> TrialWaveFunction::findMSD() const
+RefVector<MultiSlaterDetTableMethod> TrialWaveFunction::findMSD() const
 {
+  RefVector<MultiSlaterDetTableMethod> refs;
   for (auto& component : Z)
     if (auto* comp_ptr = dynamic_cast<MultiSlaterDetTableMethod*>(component.get()); comp_ptr)
-      return *comp_ptr;
-  return std::nullopt;
+      refs.push_back(*comp_ptr);
+  return refs;
 }
 
 /** return log(|psi|)

diff --git a/src/QMCWaveFunctions/TrialWaveFunction.h b/src/QMCWaveFunctions/TrialWaveFunction.h
@@ -504,10 +504,8 @@ class TrialWaveFunction
   /// spomap_ reference accessor
   const SPOMap& getSPOMap() const { return *spomap_; }
 
-  /** find the first MSD WFC if exists
-   * @return the first found MSD WFC
-   */
-  std::optional<std::reference_wrapper<MultiSlaterDetTableMethod>> findMSD() const;
+  /// find MSD WFCs if exist
+  RefVector<MultiSlaterDetTableMethod> findMSD() const;
 
 private:
   static void debugOnlyCheckBuffer(WFBufferType& buffer);

diff --git a/src/QMCWaveFunctions/tests/test_TrialWaveFunction.cpp b/src/QMCWaveFunctions/tests/test_TrialWaveFunction.cpp
@@ -135,7 +135,7 @@ TEST_CASE("TrialWaveFunction_diamondC_1x1x1", "[wavefunction]")
   psi.addComponent(jb.buildComponent(jas1));
 
   // should not find MSD
-  CHECK(!psi.findMSD());
+  CHECK(psi.findMSD().empty());
 
   // initialize distance tables.
   elec_.update();

diff --git a/src/QMCWaveFunctions/tests/test_multi_slater_determinant.cpp b/src/QMCWaveFunctions/tests/test_multi_slater_determinant.cpp
@@ -96,7 +96,7 @@ void test_LiH_msd(const std::string& spo_xml_string,
   elec_.update();
 
   auto& twf(*twf_ptr);
-  CHECK(twf.findMSD());
+  CHECK(twf.findMSD().size() == 1);
   twf.setMassTerm(elec_);
   twf.evaluateLog(elec_);