Merge pull request #4719 from quantumsteve/faster_setTwist

Make setTwist/twist take/return a const reference.
QMCPACK · Aug 31, 2023 · 155b0f1 · 155b0f1
2 parents 7b9d286 + 0a56494
commit 155b0f1
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Showing 3 changed files with 9 additions and 9 deletions.
diff --git a/src/Particle/ParticleSet.h b/src/Particle/ParticleSet.h
@@ -478,8 +478,8 @@ class ParticleSet : public QMCTraits, public OhmmsElementBase, public PtclOnLatt
   ///return the address of the i-th properties
   inline const FullPrecRealType* restrict getPropertyBase(int i) const { return Properties[i]; }
 
-  inline void setTwist(SingleParticlePos& t) { myTwist = t; }
-  inline SingleParticlePos getTwist() const { return myTwist; }
+  inline void setTwist(const SingleParticlePos& t) { myTwist = t; }
+  inline const SingleParticlePos& getTwist() const { return myTwist; }
 
   /** Initialize particles around another ParticleSet
    * Used to initialize an electron ParticleSet by an ion ParticleSet

diff --git a/src/QMCWaveFunctions/TrialWaveFunction.h b/src/QMCWaveFunctions/TrialWaveFunction.h
@@ -470,8 +470,9 @@ class TrialWaveFunction
 
   void evaluateRatiosAlltoOne(ParticleSet& P, std::vector<ValueType>& ratios);
 
-  void setTwist(std::vector<RealType> t) { myTwist = t; }
-  const std::vector<RealType> twist() { return myTwist; }
+  void setTwist(const std::vector<RealType>& t) { myTwist = t; }
+  void setTwist(std::vector<RealType>&& t) { myTwist = std::move(t); }
+  const std::vector<RealType>& twist() const { return myTwist; }
 
   inline void setMassTerm(ParticleSet& P)
   {

diff --git a/src/QMCWaveFunctions/WaveFunctionFactory.cpp b/src/QMCWaveFunctions/WaveFunctionFactory.cpp
@@ -91,9 +91,9 @@ std::unique_ptr<TrialWaveFunction> WaveFunctionFactory::buildTWF(xmlNodePtr cur,
           attribs.add(hdfName, "name");
           if (hdfName == "twistAngle")
           {
-            std::vector<ParticleSet::RealType> tsts(3, 0);
-            putContent(tsts, kcur);
-            targetPsi->setTwist(tsts);
+            std::vector<ParticleSet::RealType> twists(3, 0);
+            putContent(twists, kcur);
+            targetPsi->setTwist(std::move(twists));
             foundtwist = true;
           }
         }
@@ -102,8 +102,7 @@ std::unique_ptr<TrialWaveFunction> WaveFunctionFactory::buildTWF(xmlNodePtr cur,
       if (!foundtwist)
       {
         //default twist is [0 0 0]
-        std::vector<ParticleSet::RealType> tsts(3, 0);
-        targetPsi->setTwist(tsts);
+        targetPsi->setTwist(std::vector<ParticleSet::RealType>(3, 0));
       }
     }
     else if (cname == WaveFunctionComponentBuilder::jastrow_tag)