clang-format-16 on new files

src/Particle/DynamicCoordinatesT.cpp

@@ -18,26 +18,22 @@ namespace qmcplusplus
 {
 /** create DynamicCoordinates based on kind
  */
-template <typename T>
-std::unique_ptr<DynamicCoordinatesT<T>>
-createDynamicCoordinatesT(const DynamicCoordinateKind kind)
+template<typename T>
+std::unique_ptr<DynamicCoordinatesT<T>> createDynamicCoordinatesT(const DynamicCoordinateKind kind)
 {
-    if (kind == DynamicCoordinateKind::DC_POS)
-        return std::make_unique<RealSpacePositionsT<T>>();
-    else if (kind == DynamicCoordinateKind::DC_POS_OFFLOAD)
-        return std::make_unique<RealSpacePositionsTOMPTarget<T>>();
-    // dummy return
-    return std::unique_ptr<RealSpacePositionsT<T>>();
+  if (kind == DynamicCoordinateKind::DC_POS)
+    return std::make_unique<RealSpacePositionsT<T>>();
+  else if (kind == DynamicCoordinateKind::DC_POS_OFFLOAD)
+    return std::make_unique<RealSpacePositionsTOMPTarget<T>>();
+  // dummy return
+  return std::unique_ptr<RealSpacePositionsT<T>>();
 }
 
-template std::unique_ptr<DynamicCoordinatesT<double>>
-createDynamicCoordinatesT<double>(const DynamicCoordinateKind kind);
-template std::unique_ptr<DynamicCoordinatesT<float>>
-createDynamicCoordinatesT<float>(const DynamicCoordinateKind kind);
-template std::unique_ptr<DynamicCoordinatesT<std::complex<double>>>
-createDynamicCoordinatesT<std::complex<double>>(
+template std::unique_ptr<DynamicCoordinatesT<double>> createDynamicCoordinatesT<double>(
     const DynamicCoordinateKind kind);
-template std::unique_ptr<DynamicCoordinatesT<std::complex<float>>>
-createDynamicCoordinatesT<std::complex<float>>(
+template std::unique_ptr<DynamicCoordinatesT<float>> createDynamicCoordinatesT<float>(const DynamicCoordinateKind kind);
+template std::unique_ptr<DynamicCoordinatesT<std::complex<double>>> createDynamicCoordinatesT<std::complex<double>>(
+    const DynamicCoordinateKind kind);
+template std::unique_ptr<DynamicCoordinatesT<std::complex<float>>> createDynamicCoordinatesT<std::complex<float>>(
     const DynamicCoordinateKind kind);
 } // namespace qmcplusplus

src/Particle/DynamicCoordinatesT.h

@@ -9,8 +9,6 @@
 // File created by: Ye Luo, [email protected], Argonne National Laboratory
 //////////////////////////////////////////////////////////////////////////////////////
 
-/** @file DynamicCoordinatesT.h
- */
 #ifndef QMCPLUSPLUS_DYNAMICCOORDINATEST_H
 #define QMCPLUSPLUS_DYNAMICCOORDINATEST_H
 
@@ -34,119 +32,91 @@ enum class DynamicCoordinateKind
 
 /** quantum variables of all the particles
  */
-template <typename T>
+template<typename T>
 class DynamicCoordinatesT
 {
 public:
-    using RealType = typename ParticleSetTraits<T>::RealType;
-    using PosType = typename ParticleSetTraits<T>::PosType;
-    using ParticlePos = typename LatticeParticleTraits<T>::ParticlePos;
-    using PosVectorSoa =
-        VectorSoaContainer<RealType, ParticleSetTraits<T>::DIM>;
+  using RealType     = typename ParticleSetTraits<T>::RealType;
+  using PosType      = typename ParticleSetTraits<T>::PosType;
+  using ParticlePos  = typename LatticeParticleTraits<T>::ParticlePos;
+  using PosVectorSoa = VectorSoaContainer<RealType, ParticleSetTraits<T>::DIM>;
 
-    DynamicCoordinatesT(const DynamicCoordinateKind kind_in) :
-        variable_kind_(kind_in)
-    {
-    }
+  DynamicCoordinatesT(const DynamicCoordinateKind kind_in) : variable_kind_(kind_in) {}
 
-    DynamicCoordinatesT(const DynamicCoordinatesT&) = default;
-    DynamicCoordinatesT&
-    operator=(const DynamicCoordinatesT&) = delete;
+  DynamicCoordinatesT(const DynamicCoordinatesT&)            = default;
+  DynamicCoordinatesT& operator=(const DynamicCoordinatesT&) = delete;
 
-    DynamicCoordinateKind
-    getKind() const
-    {
-        return variable_kind_;
-    }
+  DynamicCoordinateKind getKind() const { return variable_kind_; }
 
-    virtual ~DynamicCoordinatesT() = default;
+  virtual ~DynamicCoordinatesT() = default;
 
-    virtual std::unique_ptr<DynamicCoordinatesT>
-    makeClone() = 0;
+  virtual std::unique_ptr<DynamicCoordinatesT> makeClone() = 0;
 
-    /** resize internal storages based on the number of particles
+  /** resize internal storages based on the number of particles
      *  @param n the number of particles
      */
-    virtual void
-    resize(size_t n) = 0;
-    /// return the number of particles
-    virtual size_t
-    size() const = 0;
-
-    /// overwrite the positions of all the particles.
-    virtual void
-    setAllParticlePos(const ParticlePos& R) = 0;
-    /// overwrite the position of one the particle.
-    virtual void
-    setOneParticlePos(const PosType& pos, size_t iat) = 0;
-    /** copy the active positions of particles with a uniform id in all the
+  virtual void resize(size_t n) = 0;
+  /// return the number of particles
+  virtual size_t size() const = 0;
+
+  /// overwrite the positions of all the particles.
+  virtual void setAllParticlePos(const ParticlePos& R) = 0;
+  /// overwrite the position of one the particle.
+  virtual void setOneParticlePos(const PosType& pos, size_t iat) = 0;
+  /** copy the active positions of particles with a uniform id in all the
      * walkers to a single internal buffer.
      *  @param coords_list a batch of DynamicCoordinates
      *  @param iat paricle id, uniform across coords_list
      *  @param new_positions proposed positions
      */
-    virtual void
-    mw_copyActivePos(
-        const RefVectorWithLeader<DynamicCoordinatesT>& coords_list, size_t iat,
-        const std::vector<PosType>& new_positions) const
-    {
-        assert(this == &coords_list.getLeader());
-    }
-
-    /** overwrite the positions of particles with a uniform id in all the
+  virtual void mw_copyActivePos(const RefVectorWithLeader<DynamicCoordinatesT>& coords_list,
+                                size_t iat,
+                                const std::vector<PosType>& new_positions) const
+  {
+    assert(this == &coords_list.getLeader());
+  }
+
+  /** overwrite the positions of particles with a uniform id in all the
      * walkers upon acceptance.
      *  @param coords_list a batch of DynamicCoordinates
      *  @param iat paricle id, uniform across coords_list
      *  @param new_positions proposed positions
      *  @param isAccepted accept/reject info
      */
-    virtual void
-    mw_acceptParticlePos(
-        const RefVectorWithLeader<DynamicCoordinatesT>& coords_list, size_t iat,
-        const std::vector<PosType>& new_positions,
-        const std::vector<bool>& isAccepted) const = 0;
-
-    /// all particle position accessor
-    virtual const PosVectorSoa&
-    getAllParticlePos() const = 0;
-    /// one particle position accessor
-    virtual PosType
-    getOneParticlePos(size_t iat) const = 0;
-
-    /// secure internal data consistency after p-by-p moves
-    virtual void
-    donePbyP()
-    {
-    }
-
-    /// initialize a shared resource and hand it to a collection
-    virtual void
-    createResource(ResourceCollection& collection) const
-    {
-    }
-
-    /// acquire a shared resource from a collection
-    virtual void
-    acquireResource(ResourceCollection& collection,
-        const RefVectorWithLeader<DynamicCoordinatesT>& coords_list) const
-    {
-    }
-
-    /// return a shared resource to a collection
-    virtual void
-    releaseResource(ResourceCollection& collection,
-        const RefVectorWithLeader<DynamicCoordinatesT>& coords_list) const
-    {
-    }
+  virtual void mw_acceptParticlePos(const RefVectorWithLeader<DynamicCoordinatesT>& coords_list,
+                                    size_t iat,
+                                    const std::vector<PosType>& new_positions,
+                                    const std::vector<bool>& isAccepted) const = 0;
+
+  /// all particle position accessor
+  virtual const PosVectorSoa& getAllParticlePos() const = 0;
+  /// one particle position accessor
+  virtual PosType getOneParticlePos(size_t iat) const = 0;
+
+  /// secure internal data consistency after p-by-p moves
+  virtual void donePbyP() {}
+
+  /// initialize a shared resource and hand it to a collection
+  virtual void createResource(ResourceCollection& collection) const {}
+
+  /// acquire a shared resource from a collection
+  virtual void acquireResource(ResourceCollection& collection,
+                               const RefVectorWithLeader<DynamicCoordinatesT>& coords_list) const
+  {}
+
+  /// return a shared resource to a collection
+  virtual void releaseResource(ResourceCollection& collection,
+                               const RefVectorWithLeader<DynamicCoordinatesT>& coords_list) const
+  {}
 
 protected:
-    /// type of dynamic coordinates
-    const DynamicCoordinateKind variable_kind_;
+  /// type of dynamic coordinates
+  const DynamicCoordinateKind variable_kind_;
 };
 
 /** create DynamicCoordinates based on kind
  */
-template <typename T>
+template<typename T>
 std::unique_ptr<DynamicCoordinatesT<T>> createDynamicCoordinatesT(
     const DynamicCoordinateKind kind = DynamicCoordinateKind::DC_POS);
 } // namespace qmcplusplus